A multi-ferroic material spin transport property simulation method, system, device and medium

Abstract

This invention provides a method, system, device, and medium for simulating the spin transport properties of multiferroic materials, belonging to the field of materials simulation and computation technology. The simulation method for multiferroic materials includes: geometrically optimizing the structure of an asymmetric low-dimensional multiferroic material based on first-principles calculations to obtain its ground-state structure; determining the physical property parameters of the asymmetric low-dimensional multiferroic material based on the ground-state structure; constructing a two-layer system architecture with multiple polarization stacking modes for the asymmetric low-dimensional multiferroic material based on the ground-state structure; and calculating the spin transport properties of each two-layer system architecture to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material. This invention significantly improves the simulation accuracy of spin transport properties through the synergy of high-precision ground-state modeling and multi-polarization configuration construction.

Description

Technical Field

[0001] This invention relates to the field of materials simulation and calculation technology, and more specifically, to a method, system, device, and medium for simulating the spin transport properties of multiferroic materials. Background Technology

[0002] Multiferroic materials, possessing both ferromagnetic and ferroelectric properties, can utilize the dual degrees of freedom of electron spin and charge to achieve information processing and storage. Meanwhile, with the miniaturization of devices, two-dimensional materials provide a new approach to achieving ferroelectricity in single-layer thin films, thus giving rise to asymmetric low-dimensional multiferroic materials. Their asymmetric structural features enable more precise control over ferroelectric polarization and spin transport behavior, making them a key research object in the fields of spintronics and magnetoelectric storage devices.

[0003] In related technologies, research on the spin transport properties of asymmetric low-dimensional multiferroic materials (such as two-dimensional InSe-based multiferroic materials) has only reached the stage of preliminary theoretical exploration of basic physical properties and simulation analysis of single systems. At the same time, since asymmetric low-dimensional multiferroic materials include various systems such as in-plane polarization, out-of-plane polarization, and coexistence of in-plane and out-of-plane polarization, it is difficult to accurately capture the polarization regulation mechanism brought about by the asymmetric structure, and thus it is difficult to analyze the influence of different polarization directions on spin transport properties. Summary of the Invention

[0004] The problem addressed by this invention is how to improve the simulation accuracy of spin transport properties for asymmetric low-dimensional multiferroic materials.

[0005] To address the aforementioned problems, this invention provides a method, system, equipment, and medium for simulating the spin transport properties of multiferroic materials.

[0006] In a first aspect, the simulation method for spin transport properties of multiferroic materials of the present invention includes: Based on first-principles calculation methods, the structure of the asymmetric low-dimensional multiferroic material is geometrically optimized to obtain the ground state structure of the asymmetric low-dimensional multiferroic material. Based on the ground state structure, determine the physical property parameters of the asymmetric low-dimensional multiferroic material; Based on the ground state structure and combined with the physical property parameters, a two-layer system architecture with multiple polarization stacking modes of the asymmetric low-dimensional multiferroic material is constructed. Spin transport properties are calculated for each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material.

[0007] Optionally, the first-principles calculation method is used to geometrically optimize the structure of the asymmetric low-dimensional multiferroic material to obtain the ground-state structure of the asymmetric low-dimensional multiferroic material, including: Obtain the initial crystal structure of the asymmetric low-dimensional multiferroic material; Based on the first principle calculation method, iterative optimization calculations are performed on the initial crystal structure to obtain the lowest energy point of the asymmetric low-dimensional multiferroic material system. Based on the lowest energy point of the system, the ion positions and lattice parameters of the initial crystal structure are iteratively adjusted to obtain a crystal structure that meets the preset convergence accuracy. The ground state structure is determined based on the lattice constant of the crystal structure.

[0008] Optionally, determining the physical property parameters of the asymmetric low-dimensional multiferroic material based on the ground-state structure includes: Based on the first principle calculation method, self-consistent calculations are performed on the ground state structure to obtain the electronic structure information of the asymmetric low-dimensional multiferroic material. Based on the electronic structure information, non-self-consistent calculations are performed on the ground state structure to obtain the physical property parameters of the asymmetric low-dimensional multiferroic material.

[0009] Optionally, the step of performing self-consistent calculations on the ground-state structure according to the first principle calculation method to obtain the electronic structure information of the asymmetric low-dimensional multiferroic material includes: The cutoff energy of the ground state structure was tested to determine the cutoff energy parameters of the asymmetric low-dimensional multiferroic material. Based on the cutoff energy parameter, combined with the preset electronic convergence accuracy, ion convergence accuracy and K-point sampling parameters, the ground state structure is self-consistently calculated. The charge density and potential field of the ground state structure are iteratively updated through the self-consistent calculation until the charge density and potential field both meet the preset electronic convergence accuracy, thereby obtaining the band structure, charge density distribution and magnetic anisotropy data of the asymmetric low-dimensional multiferroic material. The band structure, charge density distribution, and magnetic anisotropy data are used as the electronic structure information.

[0010] Optionally, the step of performing non-self-consistent calculations on the ground-state structure based on the electronic structure information to obtain the physical property parameters of the asymmetric low-dimensional multiferroic material includes: Based on the band structure, the charge density distribution, and the magnetic anisotropy data, non-self-consistent calculations are performed to obtain the electronic density of states, band dispersion relation, and spin polarization characteristics of the ground state structure. Based on the electronic density of states, the band dispersion relation, and the spin polarization characteristics, the ferroelectric conversion barrier, crystal field splitting energy, ferromagnetic anisotropy, and ferroelectric transition temperature of the asymmetric low-dimensional multiferroic material are determined. The electronic density of states, the band dispersion relation, the spin polarization characteristics, the ferroelectric transition barrier, the crystal field splitting energy, the ferromagnetic anisotropy, and the ferroelectric transition temperature are used as the physical property parameters.

[0011] Optionally, the construction of a two-layer architecture with multiple polarization stacking modes for the asymmetric low-dimensional multiferroic material based on the ground-state structure and combined with the physical property parameters includes: Using the lattice constant of the ground state structure as a single-layer unit, a double-layer stacked basic structure of the asymmetric low-dimensional multiferroic material is constructed. Based on the polarization characteristics of the asymmetric low-dimensional multiferroic material, the polarization directions corresponding to in-plane polarization, out-of-plane polarization, and in-plane-out-of-plane polarization are determined respectively. According to each polarization direction, the relative positions of atoms and the stacking angle in the double-layer stacked basic structure are adjusted to form a double-layer system structure corresponding to the polarization direction.

[0012] Optionally, the step of calculating the spin transport properties of each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material includes: By using the non-equilibrium Green's function method and combining the physical property parameters of the asymmetric low-dimensional multiferroic material, a spin transport calculation model corresponding to each of the two-layer structures is constructed. Using the spin transport calculation model, spin-resolved transport calculations are performed on each of the two-layer architectures to obtain the electron transmission coefficients, density of states, and current-voltage response data for spin-up and spin-down. Based on the electron transmission coefficient, the density of states, and the current-voltage response data, a spin-polarized transmission spectrum, a spin-resolved current-voltage curve, and a spin transport efficiency curve are generated. Based on the spin polarization transmission spectrum, the spin-resolved current-voltage curve, and the spin transport efficiency curve, the spin transport-related characteristic curve is obtained.

[0013] Secondly, the multiferroic material spin transport property simulation system of the present invention includes: A geometry optimization unit is used to perform geometry optimization on the structure of asymmetric low-dimensional multiferroic materials based on first-principles calculation methods to obtain the ground state structure of the asymmetric low-dimensional multiferroic materials. The physical property determination unit is used to determine the physical property parameters of the asymmetric low-dimensional multiferroic material based on the ground state structure. A two-layer system building unit is used to construct a two-layer system architecture with multiple polarization stacking modes of the asymmetric low-dimensional multiferroic material based on the ground state structure and combined with the physical property parameters. The simulation unit is used to calculate the spin transport properties of each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material.

[0014] Thirdly, the electronic device of the present invention includes: a processor and a memory, the memory being used to store a computer program; When the computer program is loaded by the processor, it causes the processor to execute the simulation method for spin transport properties of multiferroic materials as described above.

[0015] Fourthly, the present invention provides a computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements the simulation method for spin transport properties of multiferroic materials as described above.

[0016] The present invention provides a method, system, device, and medium for simulating the spin transport properties of multiferroic materials. Through the synergy of high-precision ground-state modeling and multi-polarization configuration construction, the simulation accuracy of spin transport properties is significantly improved. First, based on first-principles calculations, the geometry of asymmetric low-dimensional multiferroic materials is optimized to obtain an accurate ground-state structure, fundamentally ensuring the atomic-scale accuracy of the simulation model and solving the simulation deviation problem caused by inaccurate structural models in existing technologies. Based on this accurate ground-state structure, a two-layer system architecture with multiple polarization stacking modes is constructed, achieving comprehensive coverage of various complex systems in asymmetric low-dimensional multiferroic materials, including in-plane polarization, out-of-plane polarization, and coexistence of in-plane and out-of-plane polarization. This overcomes the limitations of related technologies that only simulate single systems and struggle to fully capture the influence of asymmetric structures.

[0017] Furthermore, by linking the construction of multipolar configurations with spin transport calculations, the regulatory mechanism of polarization direction on spin transport behavior was systematically revealed. Considering the characteristic of asymmetric low-dimensional multiferroic materials containing multiple polarization systems, a direct mapping relationship between polarization configuration and spin transport properties was established by constructing a two-layer system with multiple polarization stacking methods. Based on this, spin transport properties were calculated for each polarization stacking method, obtaining the system's spin transport characteristic curves. Through comparative analysis of the spin transport characteristic curves under different polarization stacking methods, the influence of different polarization directions (including in-plane polarization, out-of-plane polarization, and their coupling) on ​​spin transport behavior can be comprehensively revealed. This solves the technical difficulties in accurately capturing the polarization regulation mechanism brought about by asymmetric structures and analyzing the influence of different polarization directions on spin transport properties in existing technologies, providing a systematic simulation method for a deeper understanding of the polarization-spin coupling physical mechanism. This invention, based on obtaining the ground-state structure, determines the physical property parameters (such as band structure and density of states) of asymmetric low-dimensional multiferroic materials, establishing a benchmark for the intrinsic properties of the materials. Furthermore, through spin transport calculations under different polarization stacking configurations, it obtains the spin transport-related characteristic curves of the materials in different polarization states. By combining intrinsic property parameters with transport characteristic curves, it provides a complete theoretical basis and design guidance for the application of materials in spintronics, magnetoelectric storage devices, and other fields. Through the simulation method of this invention, polarization configurations with excellent spin transport performance can be screened, thereby predicting their transport behavior under external field control. Attached Figure Description

[0018] Figure 1 This is a flowchart illustrating the simulation method for the spin transport properties of multiferroic materials according to an embodiment of the present invention. Figure 2 The diagram shows the geometric and electronic structure of the O-VInSe3 / T-VInSe3 system according to an embodiment of the present invention. Figure 3 This is a ferroelectric conversion diagram of VInSe3 according to an embodiment of the present invention; Figure 4 This is a crystal field splitting and transformation temperature diagram of the O-VInSe3 / T-VInSe3 system according to an embodiment of the present invention; Figure 5 The transmission spectra of bilayer O-VInSe3 / T-VInSe3 under different polarization stacking methods according to embodiments of the present invention; Figure 6 These are IV curves for different polarization stacking methods of bilayer O-VInSe3 / T-VInSe3 according to embodiments of the present invention; Figure 7 This is a schematic diagram of the system for simulating the spin transport properties of multiferroic materials according to an embodiment of the present invention. Detailed Implementation

[0019] To make the above-mentioned objects, features, and advantages of the present invention more apparent and understandable, specific embodiments of the present invention will be described in detail below with reference to the accompanying drawings. Although some embodiments of the present invention are shown in the drawings, it should be understood that the present invention can be implemented in various forms and should not be construed as limited to the embodiments set forth herein. Rather, these embodiments are provided to provide a more thorough and complete understanding of the present invention. It should be understood that the accompanying drawings and embodiments of the present invention are for illustrative purposes only and are not intended to limit the scope of protection of the present invention.

[0020] It should be understood that the various steps described in the method embodiments of the present invention may be performed in different orders and / or in parallel. Furthermore, the method embodiments may include additional steps and / or omit the steps shown. The scope of the present invention is not limited in this respect.

[0021] The term "comprising" and its variations as used herein are open-ended, meaning "including but not limited to"; the term "based on" means "at least partially based on"; the term "one embodiment" means "at least one embodiment"; the term "another embodiment" means "at least one additional embodiment"; the term "some embodiments" means "at least some embodiments"; and the term "optionally" means "optional embodiments". Definitions of other terms will be given in the following description. It should be noted that the concepts of "first," "second," etc., mentioned in this invention are used only to distinguish different devices, modules, or units, and are not intended to limit the order of functions performed by these devices, modules, or units or their interdependencies.

[0022] It should be noted that the terms "a" and "a plurality of" used in this invention are illustrative rather than restrictive. Those skilled in the art should understand that, unless otherwise expressly indicated in the context, they should be understood as "one or more".

[0023] Combination Figure 1 As shown in the figure, an embodiment of the present invention provides a method for simulating the spin transport properties of multiferroic materials, comprising: Based on first-principles calculations, the structure of the asymmetric low-dimensional multiferroic material is geometrically optimized to obtain its ground-state structure.

[0024] Specifically, the VASP software, corresponding to first-principles calculations, was used to optimize the structural geometry of asymmetric low-dimensional multiferroic materials (O-VInSe3 and T-VInSe3). Using the lowest energy point as the core criterion, the stable ground-state structure of the materials was obtained through software simulation optimization. The lattice constants of O-VInSe3 and T-VInSe3 were ultimately determined to be 3.943 Å and 4.008 Å, respectively. This ground-state structure provides a precise structural basis for all subsequent physical property calculations and system construction. In this embodiment, the first-principles calculation method is specifically manifested as electronic structure calculation based on Density Functional Theory (DFT), implemented using software such as VASP. This includes geometric optimization of the materials to obtain the ground-state structure, and then obtaining physical property parameters such as band structure, density of states, and magnetic anisotropy through self-consistent and non-self-consistent calculations. This provides accurate atomic-scale models and property data support for subsequent spin transport property studies.

[0025] Based on the ground state structure, the physical property parameters of the asymmetric low-dimensional multiferroic material are determined.

[0026] Specifically, based on the ground-state structures of O-VInSe3 and T-VInSe3 obtained through the above optimization, self-consistent calculations were carried out using VASP software, and the cutoff energy was tested. Subsequent non-self-consistent calculations were then performed. Through a series of calculations and analyses, multiple core physical property parameters of the materials were obtained, including band structure, ferroelectric polarization characteristics, ferromagnetic properties (magnetic anisotropy), crystal field splitting parameters, and ferroelectric transition-related parameters. At the same time, it was clarified that O-VInSe3 and T-VInSe3 are multiferroic material systems, and the basic physical property data of asymmetric low-dimensional multiferroic materials were fully obtained.

[0027] Based on the ground state structure and combined with the physical property parameters, a two-layer system architecture with multiple polarization stacking modes of the asymmetric low-dimensional multiferroic material is constructed.

[0028] Specifically, based on the ground-state structures of O-VInSe3 and T-VInSe3 and combined with the corresponding physical property parameters, a two-layer O-VInSe3 / T-VInSe3 system was constructed using Material Studio software. Taking into account the structural characteristics of the material having high-level symmetry points, two-layer O-VInSe3 / T-VInSe3 systems with different polarization directions such as ferroelectric and antiferroelectric were specifically constructed to form a two-layer system architecture model with multiple polarization stacking modes, thereby achieving full coverage modeling of different polarization configurations of asymmetric low-dimensional multiferroic materials.

[0029] Spin transport properties are calculated for each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material.

[0030] Specifically, for each polarization stacking scheme of the constructed O-VInSe3 / T-VInSe3 bilayer system, using gold electrodes as transport electrodes, the spin transport properties are quantitatively calculated based on density functional theory combined with the non-equilibrium Green's function method and the corresponding spin transport calculation formula. Finally, the spin-related characteristic curves such as spin-related transmission spectra and spin-related IV curves of each bilayer system are obtained, which intuitively present the spin transport characteristics of asymmetric low-dimensional multiferroic materials under different polarization stacking schemes.

[0031] The simulation method for spin transport properties of multiferroic materials in this embodiment significantly improves the simulation accuracy of spin transport properties through the synergy of high-precision ground-state modeling and multi-polarization configuration construction. First, geometric optimization of the asymmetric low-dimensional multiferroic material is performed based on first-principles calculations to obtain an accurate ground-state structure, fundamentally ensuring the atomic-scale accuracy of the simulation model and solving the simulation deviation problem caused by inaccurate structural models in existing technologies. Based on this accurate ground-state structure, a two-layer system architecture with multiple polarization stacking modes is constructed, achieving comprehensive coverage of various complex systems in asymmetric low-dimensional multiferroic materials, including in-plane polarization, out-of-plane polarization, and coexistence of in-plane and out-of-plane polarization. This overcomes the limitations of related technologies that only simulate single systems and struggle to fully capture the influence of asymmetric structures.

[0032] Furthermore, by linking the construction of multipolar configurations with spin transport calculations, the regulatory mechanism of polarization direction on spin transport behavior was systematically revealed. Considering the characteristic of asymmetric low-dimensional multiferroic materials containing multiple polarization systems, a direct mapping relationship between polarization configuration and spin transport properties was established by constructing a two-layer system with multiple polarization stacking methods. Based on this, spin transport properties were calculated for each polarization stacking method, obtaining the system's spin transport characteristic curves. Through comparative analysis of the spin transport characteristic curves under different polarization stacking methods, the influence of different polarization directions (including in-plane polarization, out-of-plane polarization, and their coupling) on ​​spin transport behavior can be comprehensively revealed. This solves the technical difficulties in accurately capturing the polarization regulation mechanism brought about by asymmetric structures and analyzing the influence of different polarization directions on spin transport properties in existing technologies, providing a systematic simulation method for a deeper understanding of the polarization-spin coupling physical mechanism. This embodiment, based on obtaining the ground-state structure, determines the physical property parameters (such as band structure and density of states) of the asymmetric low-dimensional multiferroic material, establishing a benchmark for the material's intrinsic properties. Then, through spin transport calculations under different polarization stacking configurations, it obtains the spin transport-related characteristic curves of the material in different polarization states. By combining intrinsic property parameters with transport characteristic curves, it provides a complete theoretical basis and design guidance for the material's application in spintronics, magnetoelectric storage devices, and other fields. Through the simulation method of this invention, polarization configurations with excellent spin transport performance can be screened, thereby predicting their transport behavior under external field control.

[0033] Optionally, the first-principles calculation method is used to geometrically optimize the structure of the asymmetric low-dimensional multiferroic material to obtain the ground-state structure of the asymmetric low-dimensional multiferroic material, including: Obtain the initial crystal structure of the asymmetric low-dimensional multiferroic material; Based on the first principle calculation method, iterative optimization calculations are performed on the initial crystal structure to obtain the lowest energy point of the asymmetric low-dimensional multiferroic material system. Based on the lowest energy point of the system, the ion positions and lattice parameters of the initial crystal structure are iteratively adjusted to obtain a crystal structure that meets the preset convergence accuracy. The ground state structure is determined based on the lattice constant of the crystal structure.

[0034] Specifically, this embodiment selects O-VInSe3 and T-VInSe3 from asymmetric low-dimensional multiferroic materials as research objects. First, the initial crystal structures of both are obtained, providing a basic model for subsequent geometric optimization under first-principles calculations. Based on first-principles calculations, VASP software is used to perform iterative calculations for geometric optimization of the initial crystal structures of O-VInSe3 and T-VInSe3. With system energy as the core optimization index, the calculations gradually converge through multiple iterations, ultimately obtaining the lowest energy points for each of O-VInSe3 and T-VInSe3. These lowest energy points are crucial for determining the stable structure of the materials. Simultaneously, this embodiment uses the lowest energy point as a benchmark to iteratively adjust the ion positions of V, Se, and In atoms, as well as the lattice parameters, in the initial crystal structures of O-VInSe3 and T-VInSe3. The adjustment process follows first-principles calculation rules until the crystal structure reaches the preset convergence accuracy requirement, forming a stable crystal structure. The ion convergence accuracy is controlled at 1E-2, providing precise structural parameters for subsequent determination of the ground-state structure. Furthermore, the lattice constants of O-VInSe3 and T-VInSe3 crystal structures that have reached the preset convergence accuracy are extracted. The lattice constant of O-VInSe3 is 3.943 Å and the lattice constant of T-VInSe3 is 4.008 Å. The stable crystal structure corresponding to these lattice constants is used as the ground state structure of this asymmetric low-dimensional multiferroic material. This ground state structure provides an accurate and stable structural basis for subsequent physical property calculations and the construction of the bilayer system.

[0035] In a preferred embodiment of the present invention, the structure is optimized using VASP software. The structure at its lowest energy point is used for calculation. Through structural optimization, the lattice constants of O-VInSe3 and T-VInSe3 are 3.943 Å and 4.008 Å, respectively. The specific structures are as follows: Figure 2 As shown in (a) and (c), self-consistent calculations were performed using VASP, and the cutoff energy was tested. Following this, non-self-consistent calculations were performed, and the results were analyzed. The band structure is shown below. Figure 2 As shown in (b) and (d), the results indicate that O-VInSe3 and T-VInSe3 are multiferroic material systems, among which... Figure 2 In the diagram, 'a' and 'b' represent the crystal structure and band structure of different Janus structures. 'a' and 'b' represent the crystal structure and band structure of O-VInSe3, while 'c' and 'd' represent the crystal structure and band structure of T-VInSe3. The blue and red lines represent spin-up and spin-down channels, respectively. The light blue, red, and purple spheres represent the ferroelectric calculation results of V, Se, and In atoms, respectively. Figure 3 As shown, where, Figure 3This represents the minimum energy paths (P and -P) during the structural transition between two-dimensional O-VInSe3 and T-VInSe3 monolayers with opposite polarization directions. The black and green arrows indicate the polarization and migration directions of Se atoms during the phase transition, respectively. State I and State II refer to O-VInSe3 and T-VInSe3, respectively. Ferromagnetic calculation results are shown below. Figure 4 As shown, where, Figure 4 This represents the magnetic properties and orbital splitting of a two-dimensional O-VInSe3 (T-VInSe3) monolayer. Figure 4 In this context, 'a' and 'c' represent the angle-dependent magnetic anisotropy energies of two-dimensional O-VInSe3 and T-VInSe3 monolayers, respectively. The spin energy along the easy magnetization direction is set to zero, and the spin vector is... x , y and z Angle between axes θ As shown in the figure Figure 4 In this context, 'b' represents field splitting in a VInSe3 monolayer octahedral crystal. Figure 4 In this context, d represents tetrahedral crystal field splitting.

[0036] In this optional embodiment, a refined structural geometry optimization of asymmetric low-dimensional multiferroic materials is carried out using first-principles calculation methods. First, an initial crystal structure is obtained, and iterative optimization calculations are performed with the lowest energy point of the system as the core objective. Then, the positions of ion crystals and lattice parameters are iteratively adjusted to meet the preset convergence accuracy. Finally, the ground-state structure of the material is determined using precise lattice constants. This process, relying on VASP software, achieves precise optimization of the structures of asymmetric low-dimensional multiferroic materials such as O-VInSe3 and T-VInSe3. It not only controls the ion and electron convergence accuracies to a high standard of 1E-2 and 1E-5 respectively, but also obtains precise lattice constants of 3.943 Å and 4.008 Å. This effectively avoids subsequent calculation errors caused by initial structural deviations and inaccurate parameter adjustments. From the source, it lays a high-precision and high-stability structural foundation for determining the physical property parameters of asymmetric low-dimensional multiferroic materials, constructing the multipolar stacked double-layer system structure, and calculating spin transport properties, significantly improving the reliability and accuracy of the entire simulation process.

[0037] Optionally, determining the physical property parameters of the asymmetric low-dimensional multiferroic material based on the ground-state structure includes: Based on the first principle calculation method, self-consistent calculations are performed on the ground state structure to obtain the electronic structure information of the asymmetric low-dimensional multiferroic material. Based on the electronic structure information, non-self-consistent calculations are performed on the ground state structure to obtain the physical property parameters of the asymmetric low-dimensional multiferroic material.

[0038] Specifically, relying on first-principles calculations, VASP software was used to perform self-consistent calculations on the determined ground-state structures of O-VInSe3 and T-VInSe3. During the calculation process, the cutoff energy was tested and set to 500 eV. At the same time, high-standard calculation parameters were set, including a self-consistent K-point of 13*13*1 and an electronic convergence accuracy of 1E-5. Through precise self-consistent iterative calculations, core electronic structure information such as the band structure of O-VInSe3 and T-VInSe3 was obtained. The band structure clearly shows the spin-up and spin-down electron transport channels, providing core electronic structure data support for subsequent non-self-consistent calculations and physical property analysis.

[0039] Furthermore, based on the electronic structure information such as the band structure obtained from the self-consistent calculation, non-self-consistent calculations were carried out on the ground state structure of O-VInSe3 and T-VInSe3 using VASP software. During the calculation, the parameter K point was set to 11*11*1. Through systematic analysis of the calculation results, several core physical property parameters of this asymmetric low-dimensional multiferroic material were finally obtained, including ferroelectric polarization characteristics, ferromagnetic properties (magnetic anisotropy), crystal field splitting parameters, ferroelectric transition related parameters and transition temperature, etc. At the same time, it was clarified that O-VInSe3 and T-VInSe3 are multiferroic material systems, and the basic physical property data of asymmetric low-dimensional multiferroic materials were fully obtained.

[0040] In this optional embodiment, a step-by-step calculation method is used: first, a self-consistent calculation of the ground-state structure of the asymmetric low-dimensional multiferroic material is performed based on first-principles calculations; then, a non-self-consistent calculation is performed based on the electronic structure information obtained from the self-consistent calculation. This method is combined with VASP software and a 500-degree angle is set. High-standard calculation parameters, including eV cutoff energy, 13*13*1 self-consistent K-point, 11*11*1 non-self-consistent K-point, and 1E-5 electron convergence accuracy, not only accurately obtained core electronic structure information such as the band structure of O-VInSe3 and T-VInSe3, but also systematically obtained key physical property parameters such as ferroelectric polarization, magnetic anisotropy, crystal field splitting, ferroelectric transition, and transition temperature. Simultaneously, the system properties of this type of multiferroic material were clarified. This step-by-step calculation method, relying on density functional theory, achieved accurate calculation of the physical properties of asymmetric low-dimensional multiferroic materials. It ensured both the logic and rigor of the calculation process, and the comprehensiveness and accuracy of the obtained physical property parameters. This provides detailed and reliable physical property data support for the subsequent construction of multipolar stacked bilayer systems, and also lays a data foundation for analyzing the correlation between material structure and ferroelectric and ferromagnetic properties.

[0041] Optionally, the step of performing self-consistent calculations on the ground-state structure according to the first principle calculation method to obtain the electronic structure information of the asymmetric low-dimensional multiferroic material includes: The cutoff energy of the ground state structure was tested to determine the cutoff energy parameters of the asymmetric low-dimensional multiferroic material. Based on the cutoff energy parameter, combined with the preset electronic convergence accuracy, ion convergence accuracy and K-point sampling parameters, the ground state structure is self-consistently calculated. The charge density and potential field of the ground state structure are iteratively updated through the self-consistent calculation until the charge density and potential field both meet the preset electronic convergence accuracy, thereby obtaining the band structure, charge density distribution and magnetic anisotropy data of the asymmetric low-dimensional multiferroic material. The band structure, charge density distribution, and magnetic anisotropy data are used as the electronic structure information.

[0042] Specifically, for the optimized O-VInSe3 and T-VInSe3 ground-state structures, a series of cutoff energy tests were conducted using first-principles calculations and VASP software. By using gradient tests to test the calculation accuracy and energy convergence of the system under different cutoff energy values, the cutoff energy parameter suitable for this asymmetric low-dimensional multiferroic material was finally determined to be 500 eV. This set a precise energy cutoff benchmark for subsequent self-consistent calculations, ensuring the integrity and accuracy of the electron wave function calculation.

[0043] Meanwhile, using the determined 500 eV cutoff energy parameter as the core calculation parameter, combined with the preset 1E-5 electronic convergence accuracy, 1E-2 ion convergence accuracy, and 13*13*1 self-consistent K-point sampling parameters, first-principles self-consistent calculations were performed on the ground-state structures of O-VInSe3 and T-VInSe3 using VASP software. During the calculation process, the charge density and potential field of the material's ground-state structure were continuously updated in a self-consistent iterative manner, and the optimization was continuously iterated until the charge density and potential field both reached the 1E-5 electronic convergence accuracy requirement. The iteration was then stopped and the calculation was completed. Finally, the band structure, charge density distribution, and magnetic anisotropy data of this asymmetric low-dimensional multiferroic material were accurately obtained. The band structure clearly distinguishes the spin-up and spin-down electron transport channels. The band structure, charge density distribution, and magnetic anisotropy data of O-VInSe3 and T-VInSe3 obtained by self-consistent calculations were integrated and used as the core electronic structure information of this asymmetric low-dimensional multiferroic material. This information fully reflects the basic structural characteristics of the material's electronic level and its magnetically related electronic properties, providing direct and accurate electronic structure data support for subsequent non-self-consistent calculations and extraction of material physical property parameters.

[0044] In this optional embodiment, the cutoff energy of the ground-state structure of the asymmetric low-dimensional multiferroic material is first tested to determine the 500 eV fitting parameters. Then, self-consistent calculations are performed by combining 1E-5 electronic convergence accuracy, 1E-2 ion convergence accuracy, and 13*13*1 self-consistent K-point sampling parameters. The charge density and potential field are iteratively updated until the preset electronic convergence accuracy is met. Finally, the data related to the band structure, charge density distribution, and magnetic anisotropy are extracted as electronic structure information. This process relies on VASP software and first-principles calculations to achieve precise fitting of calculation parameters and strict convergence of the calculation process. It effectively avoids the deviation of electronic structure information caused by improper parameter selection and insufficient iteration. The obtained electronic structure information not only fully covers the core characteristics of the electronic hierarchy of O-VInSe3 and T-VInSe3, but also clearly distinguishes the spin-up and spin-down electron transport channels, accurately reflecting the magnetic electronic properties of the material. This lays a high-precision and high-reliability electronic structure data foundation for subsequent non-self-consistent calculations to extract ferroelectric, ferromagnetic, and other physical property parameters.

[0045] Optionally, the step of performing non-self-consistent calculations on the ground-state structure based on the electronic structure information to obtain the physical property parameters of the asymmetric low-dimensional multiferroic material includes: Based on the band structure, the charge density distribution, and the magnetic anisotropy data, non-self-consistent calculations are performed to obtain the electronic density of states, band dispersion relation, and spin polarization characteristics of the ground state structure. Based on the electronic density of states, the band dispersion relation, and the spin polarization characteristics, the ferroelectric conversion barrier, crystal field splitting energy, ferromagnetic anisotropy, and ferroelectric transition temperature of the asymmetric low-dimensional multiferroic material are determined. The electronic density of states, the band dispersion relation, the spin polarization characteristics, the ferroelectric transition barrier, the crystal field splitting energy, the ferromagnetic anisotropy, and the ferroelectric transition temperature are used as the physical property parameters.

[0046] Specifically, based on the band structure, charge density distribution, and magnetic anisotropy-related electronic structure information of O-VInSe3 and T-VInSe3 obtained from self-consistent calculations, non-self-consistent calculations were performed on the ground-state structure of the two materials using VASP software with 11*11*1 K-point sampling parameters. Through in-depth analysis and quantitative calculation of the electronic structure data, the electronic density of states, band dispersion relation, and spin polarization characteristics of the materials under the ground-state structure were accurately obtained. The band dispersion relation can clearly reflect the difference between spin-up and spin-down electron transport channels, while the spin polarization characteristics directly reflect the ferromagnetic related electronic core properties of the materials, providing direct data support for the subsequent derivation of key ferroelectric and ferromagnetic physical property parameters.

[0047] Based on the electronic density of states, band dispersion relation, and spin polarization characteristics obtained from non-self-consistent calculations, and combined with first-principles data analysis methods and material property calculation logic, a systematic analysis and quantitative calculation of the ferroelectric and ferromagnetic properties of O-VInSe3 and T-VInSe3 are carried out: the ferroelectric conversion barrier is determined by analyzing the energy changes during the phase transition process of the material structure; the crystal field splitting energy (including octahedral and tetrahedral crystal field splitting energies) is obtained by calculating the splitting difference of the orbital energy levels; the ferromagnetic anisotropy is characterized by analyzing the correlation between spin energy and different directions; and the ferroelectric transition temperature is determined through thermodynamic calculations and simulations, while clarifying that O-VInSe3 and T-VInSe3 are multiferroic material systems with both ferroelectric and ferromagnetic properties.

[0048] Finally, the electronic density of states, band dispersion relation, and spin polarization characteristics obtained directly from non-self-consistent calculations are systematically integrated with the ferroelectric conversion barrier, crystal field splitting energy, ferromagnetic anisotropy, and ferroelectric transition temperature derived through data analysis and quantitative calculation. This set of core parameters, covering the electronic structure, ferroelectric properties, and ferromagnetic properties of the materials, serves as the physical property parameters for asymmetric low-dimensional multiferroic materials such as O-VInSe3 and T-VInSe3. This set of parameters comprehensively and accurately reflects the fundamental physical properties of the materials, providing complete physical property data support for the subsequent construction of multipolar stacked bilayer systems and the calculation of spin transport properties.

[0049] In this optional embodiment, non-self-consistent calculations are performed based on the band structure, charge density distribution, and magnetic anisotropy data obtained from self-consistent calculations to accurately acquire the electronic density of states, band dispersion relation, and spin polarization characteristics of O-VInSe3 and T-VInSe3. Based on these characteristics, key parameters such as the ferroelectric conversion barrier, crystal field splitting energy, ferromagnetic anisotropy, and ferroelectric transition temperature are further analyzed and determined. The aforementioned electronic structure and ferroelectric / ferromagnetic parameters are then integrated into the physical property parameters of the asymmetric low-dimensional multiferroic material. This process, relying on first-principles calculations, achieves accurate derivation from electronic structure information to core physical property parameters, thus enabling precise derivation through... The 11*11*1 K-point sampling parameters ensure the accuracy of non-self-consistent calculations and achieve a comprehensive characterization of the electronic, ferroelectric, and ferromagnetic properties of the materials. It clearly defines the properties of the O-VInSe3 and T-VInSe3 multiferroic material systems. The obtained property parameters are complete and accurate, filling the technical gap in the accurate quantification of the basic properties of asymmetric low-dimensional multiferroic materials. At the same time, this embodiment forms a standardized analysis path from electronic structure to macroscopic properties, effectively avoiding the problem of incomplete property characterization caused by single-dimensional analysis. It provides detailed and reliable property data support for the subsequent construction of multipolar stacked bilayer systems and the calculation of spin transport properties.

[0050] Optionally, the construction of a two-layer architecture with multiple polarization stacking modes for the asymmetric low-dimensional multiferroic material based on the ground-state structure and combined with the physical property parameters includes: Using the lattice constant of the ground state structure as a single-layer unit, a double-layer stacked basic structure of the asymmetric low-dimensional multiferroic material is constructed. Based on the polarization characteristics of the asymmetric low-dimensional multiferroic material, the polarization directions corresponding to in-plane polarization, out-of-plane polarization, and in-plane-out-of-plane polarization are determined respectively. According to each polarization direction, the relative positions of atoms and the stacking angle in the double-layer stacked basic structure are adjusted to form a double-layer system structure corresponding to the polarization direction.

[0051] Specifically, using the lattice constants of the ground-state structures of O-VInSe3 (3.943 Å) and T-VInSe3 (4.008 Å) obtained through geometric optimization as the core monolayer structural parameters, and employing Material Studio software, the ground-state structures of O-VInSe3 and T-VInSe3 were treated as independent monolayer units to construct a basic O-VInSe3 / T-VInSe3 bilayer stacked structure. This basic structure provides a structural prototype and benchmark framework for subsequent adjustments to polarization directions and the construction of bilayer systems with different stacking methods. Simultaneously, based on the ferroelectric polarization characteristics of O-VInSe3 and T-VInSe3 obtained from previous self-consistent and non-self-consistent calculations, and combined with the intrinsic polarization properties of asymmetric low-dimensional multiferroic materials, three types of polarization forms that can be realized in this type of material are identified: in-plane polarization, out-of-plane polarization, and coexistence of in-plane and out-of-plane polarization. The specific polarization direction corresponding to each polarization form is precisely determined. Furthermore, considering the high-level symmetry point structural characteristics of the material, the core dimensions and ranges for structural adjustments under different polarization directions are defined. For the established polarization directions of in-plane, out-of-plane, and in-plane-out-of-plane coexistence polarization, based on the O-VInSe3 / T-VInSe3 double-layer stacked basic structure, and combined with the structure editing function of Material Studio software, the relative positions of V, Se, In and other atoms in the double-layer structure are adjusted respectively, and the stacking angle between the two layers of materials is adapted to form O-VInSe3 / T-VInSe3 double-layer system structures corresponding to different polarization directions such as ferroelectric and antiferroelectric, so as to achieve full coverage of the construction of multiple polarization stacking modes of asymmetric low-dimensional multiferroic materials.

[0052] In a preferred embodiment of the present invention, an O-VInSe3 / T-VInSe3 system is constructed using Material Studio software, and bilayer O-VInSe3 / T-VInSe3 with different polarization directions is constructed. Due to the presence of high-level symmetry points, there are multiple different stacking methods. Spin transport properties are calculated based on the constructed bilayer O-VInSe3 / T-VInSe3 material system, and the results are as follows:Figure 5 and Figure 6 As shown, Figure 5 The transmission spectrum of the two-layer system is given. Figure 5 This represents the atomic structure and corresponding transmission spectra under different polarization states. Among them, Figure 5 In the diagram, a, b, c, and d represent the atomic structures of O-VInSe3 and T-VInSe3 in different polarization states, respectively, representing the most stable stacking arrangements. Figure 5 In the diagram, e, f, g, and h represent the transmission spectra corresponding to the structure. Figure 6 The IV curves for the two-layer system are given, where, Figure 6 This represents the spin-dependent IV curve and the corresponding spin filtering effect. Figure 6 In this context, 'a' represents the double-layer O-VInSe3- ferroelectricity. Figure 6 In this context, 'b' represents the double-layer O-VInSe3- antiferroelectric structure. Figure 6 In this context, 'c' indicates double-layer T-VInSe3-ferroelectricity. Figure 6 In the figure, d represents double-layer T-VInSe3- antiferroelectric; blue, red and green represent spin-up, spin-down and total current, respectively.

[0053] In this optional embodiment, an O-VInSe3 / T-VInSe3 double-layer stacked basic structure is constructed using the precise lattice constant of the ground-state structure as a single-layer unit and relying on MaterialStudio software. Then, the specific directions of in-plane, out-of-plane, and in-plane-out-of-plane polarization are determined by combining the previously calculated material polarization characteristics. Finally, the relative positions of atoms and the stacking angles in the double-layer basic structure are adjusted for each polarization direction to form a double-layer system structure with various polarization stacking modes. This process, based on the precise parameters of the ground-state structure, ensures the accuracy and rationality of the double-layer system structure construction. Simultaneously, by combining the intrinsic polarization properties of the material and the characteristics of high-level symmetry points, full-coverage modeling of all types of polarization configurations of asymmetric low-dimensional multiferroic materials is achieved, constructing double-layer systems with different polarization directions such as ferroelectric and antiferroelectric, completely reproducing various polarization stacking scenarios of asymmetric low-dimensional multiferroic materials. Furthermore, the structural adjustments and construction completed using professional simulation software ensure that the double-layer system structures with different polarization stacking modes highly match the structural characteristics of actual materials, providing a realistic and comprehensive structural model for subsequent calculations of spin transport properties.

[0054] Optionally, the step of calculating the spin transport properties of each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material includes: By using the non-equilibrium Green's function method and combining the physical property parameters of the asymmetric low-dimensional multiferroic material, a spin transport calculation model corresponding to each of the two-layer structures is constructed. Using the spin transport calculation model, spin-resolved transport calculations are performed on each of the two-layer architectures to obtain the electron transmission coefficients, density of states, and current-voltage response data for spin-up and spin-down. Based on the electron transmission coefficient, the density of states, and the current-voltage response data, a spin-polarized transmission spectrum, a spin-resolved current-voltage curve, and a spin transport efficiency curve are generated. Based on the spin polarization transmission spectrum, the spin-resolved current-voltage curve, and the spin transport efficiency curve, the spin transport-related characteristic curve is obtained.

[0055] Specifically, the non-equilibrium Green's function method is adopted as the core calculation method. Combined with the physical property parameters of O-VInSe3 / T-VInSe3 obtained through self-consistent and non-self-consistent calculations, such as the ferroelectric conversion barrier, crystal field splitting energy, and magnetic anisotropy, gold electrodes are used as transport electrodes. For each polarization stacking mode of O-VInSe3 / T-VInSe3 two-layer system, corresponding spin transport calculation models are built. At the same time, core physical quantities and parameters such as electron charge, Planck constant, electrode Fermi-Dirac distribution function, and electron projection function are introduced to improve the transport system structure of the model. The key calculation elements such as the coupling matrix of the left and right electrodes and the delayed / advanced Green's function in the central region are clarified, laying the model foundation for subsequent spin transport property calculations.

[0056] Based on the spin transport calculation model built for each polarization stacked bilayer system, quantitative calculations of spin-resolved transport properties are carried out. Relying on the physical quantities, parameters and related calculation formulas set in the model, the electron transport channels of spin-up and spin-down are calculated and analyzed independently, and the electron transmission coefficient and density of states data of the two types of spin channels are accurately obtained. At the same time, by applying different bias voltages to simulate the actual working environment of the device, the current response results of each bilayer system under different bias voltages are calculated, forming complete current-voltage response data, clearly distinguishing the transport differences of spin-up and spin-down electrons under different polarization stacking methods. The electron transmission coefficients and densities of states for spin-up and spin-down obtained from spin-resolved transport calculations are integrated and visualized to generate spin-polarized transmission spectra for each polarized stacked bilayer system, intuitively presenting the transmission characteristics of the two types of spin electrons at different energies. Simultaneously, based on current-voltage response data, current-voltage curves for spin-up, spin-down, and total current are plotted to form spin-resolved current-voltage curves. Furthermore, combined with electron transport data of the two types of spin channels, the spin filtering efficiency and other indicators under different polarization stacking methods are calculated, further generating spin transport efficiency curves to comprehensively characterize the spin transport properties of the material.

[0057] The spin polarization transmission spectra, spin-resolved current-voltage curves, and spin transport efficiency curves generated for the O-VInSe3 / T-VInSe3 bilayer system with each polarization stacking mode are integrated. This set of curves is used as the spin transport-related characteristic curves of asymmetric low-dimensional multiferroic materials. This set of curves fully covers the core transport characteristics of the material under different polarization stacking modes, such as the transmission, current response, and transport efficiency of spin electrons, and can directly reflect the influence of polarization direction on spin transport properties.

[0058] In a preferred embodiment of the present invention, the spin transport properties of the bilayer system are calculated using the following formula: ; ; ; in, This represents current, and is a bias voltage. The function represents the magnitude of the current flowing through the transport system under a given bias voltage; e represents the electron charge, i.e., the amount of charge carried by a single electron; h represents Planck's constant, a fundamental physical constant in quantum mechanics. These represent the chemical potentials of the left and right electrodes of the transport system, respectively. These are the Fermi-Dirac distribution functions of the left and right electrodes, respectively; Represents the electron transmission function. These are the coupling matrices for the left and right electrodes, respectively; Let represent the delayed Green's function and the advanced Green's function for the central region, respectively.

[0059] In this optional embodiment, a high-fidelity spin transport calculation model is constructed by deeply integrating the non-equilibrium Green's function method with the precise physical property parameters obtained from previous first-principles calculations, laying a reliable foundation for subsequent accurate calculations. Based on this, spin-resolved quantitative calculations are performed separately for spin-up and spin-down electrons, and the device operating environment under different bias voltages is simulated. This accurately obtains multi-dimensional data such as electron transmission coefficient, density of states, and current-voltage response, achieving a fine characterization of transport differences in different spin channels. Furthermore, by integrating and visualizing the aforementioned multi-source data, spin-polarized transmission spectra, spin-resolved current-voltage curves, and spin transport efficiency curves are generated. This transforms abstract quantum mechanical calculation results into intuitive spin transport characteristic maps, comprehensively covering the core transport characteristics of spin electrons, such as transmission properties, current response, and transport efficiency, under different polarization stacking configurations. This systematic calculation method not only clearly presents the influence of different polarization directions on spin transport behavior, but also forms a complete technical link from microscopic mechanism calculation to macroscopic performance characterization, providing high-precision simulation data and intuitive theoretical basis for the application of asymmetric low-dimensional multiferroic materials in spintronic devices.

[0060] Combination Figure 7 As shown, the simulation system for spin transport properties of multiferroic materials according to an embodiment of the present invention includes: A geometry optimization unit is used to perform geometry optimization on the structure of asymmetric low-dimensional multiferroic materials based on first-principles calculation methods to obtain the ground state structure of the asymmetric low-dimensional multiferroic materials. The physical property determination unit is used to determine the physical property parameters of the asymmetric low-dimensional multiferroic material based on the ground state structure. A two-layer system building unit is used to construct a two-layer system architecture with multiple polarization stacking modes of the asymmetric low-dimensional multiferroic material based on the ground state structure and combined with the physical property parameters. The simulation unit is used to calculate the spin transport properties of each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material.

[0061] This invention also provides an electronic device, including: a processor and a memory, wherein the memory is used to store computer programs; When the computer program is loaded by the processor, it causes the processor to execute the simulation method for spin transport properties of multiferroic materials as described above.

[0062] The electronic device of the present invention has the same advantages over the prior art as the aforementioned simulation method for spin transport properties of multiferroic materials, and will not be repeated here.

[0063] This invention also provides a computer-readable storage medium storing a computer program thereon, which, when executed by a processor, implements the simulation method for the spin transport properties of multiferroic materials as described above.

[0064] The computer-readable storage medium of the present invention has the same advantages over the prior art as the aforementioned simulation method for spin transport properties of multiferroic materials, and will not be repeated here.

[0065] While the present invention has been disclosed above, its scope of protection is not limited thereto. Those skilled in the art can make various changes and modifications without departing from the spirit and scope of the present invention, and all such changes and modifications will fall within the scope of protection of the present invention.

Claims

1. A method for simulating the spin transport properties of multiferroic materials, characterized in that, include: Based on first-principles calculation methods, the structure of the asymmetric low-dimensional multiferroic material is geometrically optimized to obtain the ground state structure of the asymmetric low-dimensional multiferroic material. Based on the ground state structure, determine the physical property parameters of the asymmetric low-dimensional multiferroic material; Based on the ground state structure and combined with the physical property parameters, a two-layer system architecture with multiple polarization stacking modes of the asymmetric low-dimensional multiferroic material is constructed. Spin transport properties are calculated for each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material.

2. The simulation method for spin transport properties of multiferroic materials according to claim 1, characterized in that, The first-principles calculation method is used to geometrically optimize the structure of the asymmetric low-dimensional multiferroic material to obtain its ground-state structure, including: Obtain the initial crystal structure of the asymmetric low-dimensional multiferroic material; Based on the first principle calculation method, iterative optimization calculations are performed on the initial crystal structure to obtain the lowest energy point of the asymmetric low-dimensional multiferroic material system. Based on the lowest energy point of the system, the ion positions and lattice parameters of the initial crystal structure are iteratively adjusted to obtain a crystal structure that meets the preset convergence accuracy. The ground state structure is determined based on the lattice constant of the crystal structure.

3. The simulation method for spin transport properties of multiferroic materials according to claim 1, characterized in that, The determination of the physical property parameters of the asymmetric low-dimensional multiferroic material based on the ground state structure includes: Based on the first principle calculation method, self-consistent calculations are performed on the ground state structure to obtain the electronic structure information of the asymmetric low-dimensional multiferroic material. Based on the electronic structure information, non-self-consistent calculations are performed on the ground state structure to obtain the physical property parameters of the asymmetric low-dimensional multiferroic material.

4. The simulation method for spin transport properties of multiferroic materials according to claim 3, characterized in that, The step of performing self-consistent calculations on the ground-state structure according to the first principle calculation method to obtain the electronic structure information of the asymmetric low-dimensional multiferroic material includes: The cutoff energy of the ground state structure was tested to determine the cutoff energy parameters of the asymmetric low-dimensional multiferroic material. Based on the cutoff energy parameter, combined with the preset electronic convergence accuracy, ion convergence accuracy and K-point sampling parameters, the ground state structure is self-consistently calculated. The charge density and potential field of the ground state structure are iteratively updated through the self-consistent calculation until the charge density and potential field both meet the preset electronic convergence accuracy, thereby obtaining the band structure, charge density distribution and magnetic anisotropy data of the asymmetric low-dimensional multiferroic material. The band structure, charge density distribution, and magnetic anisotropy data are used as the electronic structure information.

5. The simulation method for spin transport properties of multiferroic materials according to claim 4, characterized in that, The non-self-consistent calculation of the ground-state structure based on the electronic structure information yields the physical property parameters of the asymmetric low-dimensional multiferroic material, including: Based on the band structure, the charge density distribution, and the magnetic anisotropy data, non-self-consistent calculations are performed to obtain the electronic density of states, band dispersion relation, and spin polarization characteristics of the ground state structure. Based on the electronic density of states, the band dispersion relation, and the spin polarization characteristics, the ferroelectric conversion barrier, crystal field splitting energy, ferromagnetic anisotropy, and ferroelectric transition temperature of the asymmetric low-dimensional multiferroic material are determined. The electronic density of states, the band dispersion relation, the spin polarization characteristics, the ferroelectric transition barrier, the crystal field splitting energy, the ferromagnetic anisotropy, and the ferroelectric transition temperature are used as the physical property parameters.

6. The simulation method for spin transport properties of multiferroic materials according to claim 1, characterized in that, The two-layer architecture for constructing the asymmetric low-dimensional multiferroic material with multiple polarization stacking modes based on the ground-state structure and combined with the physical property parameters includes: Using the lattice constant of the ground state structure as a single-layer unit, a double-layer stacked basic structure of the asymmetric low-dimensional multiferroic material is constructed. Based on the polarization characteristics of the asymmetric low-dimensional multiferroic material, the polarization directions corresponding to in-plane polarization, out-of-plane polarization, and in-plane-out-of-plane polarization are determined respectively. According to each polarization direction, the relative positions of atoms and the stacking angle in the double-layer stacked basic structure are adjusted to form a double-layer system structure corresponding to the polarization direction.

7. The simulation method for spin transport properties of multiferroic materials according to claim 1, characterized in that, The calculation of spin transport properties for each of the two-layer architectures yields the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material, including: By using the non-equilibrium Green's function method and combining the physical property parameters of the asymmetric low-dimensional multiferroic material, a spin transport calculation model corresponding to each of the two-layer structures is constructed. Using the spin transport calculation model, spin-resolved transport calculations are performed on each of the two-layer architectures to obtain the electron transmission coefficients, density of states, and current-voltage response data for spin-up and spin-down. Based on the electron transmission coefficient, the density of states, and the current-voltage response data, a spin-polarized transmission spectrum, a spin-resolved current-voltage curve, and a spin transport efficiency curve are generated. Based on the spin polarization transmission spectrum, the spin-resolved current-voltage curve, and the spin transport efficiency curve, the spin transport-related characteristic curve is obtained.

8. A simulation system for spin transport properties of multiferroic materials, characterized in that, include: A geometry optimization unit is used to perform geometry optimization on the structure of asymmetric low-dimensional multiferroic materials based on first-principles calculation methods to obtain the ground state structure of the asymmetric low-dimensional multiferroic materials. The physical property determination unit is used to determine the physical property parameters of the asymmetric low-dimensional multiferroic material based on the ground state structure. A two-layer system building unit is used to construct a two-layer system architecture with multiple polarization stacking modes of the asymmetric low-dimensional multiferroic material based on the ground state structure and combined with the physical property parameters. The simulation unit is used to calculate the spin transport properties of each of the two-layer architectures to obtain the spin transport-related characteristic curves of the asymmetric low-dimensional multiferroic material.

9. An electronic device, characterized in that, include: Processor and memory, the memory being used to store computer programs; When the computer program is loaded by the processor, it causes the processor to execute the simulation method for spin transport properties of multiferroic materials as described in any one of claims 1-7.

10. A computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by the processor, it implements the simulation method for spin transport properties of multiferroic materials as described in any one of claims 1-7.

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