Method for predicting flexural magnetic effect of two-dimensional magnet

Abstract

The invention discloses a method for predicting the flexural magnetic effect of a two-dimensional magnet. The method comprises the following steps: establishing a crystal structure of the two-dimensional magnet; applying a plurality of specific deformations to the crystal structure, and simulating that intrinsic strain gradients of different types and strengths are applied to the crystal structure; calculating the intrinsic centrosymmetric magnetic performance parameters and the intrinsic non-centrosymmetric magnetic performance parameters of the two-dimensional magnet; based on an atomic LLG equation, in combination with intrinsic centrosymmetric magnetic performance parameters and intrinsic non-centrosymmetric magnetic performance parameters of the two-dimensional magnet, simulating and calculating a magnetic texture evolution process of the two-dimensional magnet under the action of strain gradient, and obtaining corresponding out-of-plane magnetization intensity; calculating a corresponding flexural magnetic coefficient through a flexural magnetic coefficient calculation formula according to the out-of-plane magnetization intensity; and predicting the flexural magnetic effect of the two-dimensional magnet. According to the method, related magnetic performance parameters and flexural magnetic coefficients are systematically obtained through different software, so that accurate prediction of the flexural magnetic effect of the two-dimensional magnet is realized, and a scientific basis and theoretical guidance are provided for force-magnetic regulation and control of a two-dimensional material.

Description

Technical Field

[0001] The present invention relates to the technical field of force-magnetic coupling, and in particular to a prediction method for the flexomagnetic effect of two-dimensional magnets. Background Art

[0002] With the advent of the big data era and the post-Moore era, the requirements for the performance of device equipment have been further improved. Due to its rich physical properties, two-dimensional magnetic materials allow for efficient regulation of the spin and magnetic state of materials through a variety of novel regulation methods, thus enabling data reading, writing, and storage, making it an ideal platform for researching and improving device performance. However, traditional magnetic regulation means mainly rely on high-density current, which has problems such as serious heating and complex circuits, and is not conducive to the miniaturization and low power consumption of equipment. The flexomagnetic effect can conveniently regulate the magnetic properties of materials through strain gradients, and is expected to reduce or even completely get rid of the dependence on current regulation, and has important research potential and development value for the innovation of magnetic property regulation methods and the revolution of new high-performance magnetic devices.

[0003] The flexomagnetic effect refers to the change in magnetic properties of materials caused by strain gradients. Compared with traditional regulation means, the significant advantage of the flexomagnetic effect lies in relying on the force-magnetic coupling mechanism, and efficient and extensive regulation of the magnetic properties of materials can be achieved without an external field. In addition, different from the piezomagnetic effect, the core index of the flexomagnetic effect, the flexomagnetic coefficient, is a fourth-order tensor and is not restricted by symmetry. Therefore, the flexomagnetic effect can widely exist in a variety of magnetic materials. These characteristics ensure that flexomagnetic regulation can achieve precise control of magnetic properties while having high flexibility. Although the flexomagnetic effect is relatively weak in traditional bulk magnetic materials, due to the excellent mechanical properties of two-dimensional magnetic materials, significant strain gradients can be generated, thus providing a new frontier hot spot for the research of the flexomagnetic effect.

[0004] At present, a large number of studies have revealed the feasibility of significantly regulating the magnetic properties of two-dimensional magnets through non-uniform deformation, but existing studies are mostly limited to the phenomenological level. The detailed computational research on the flexomagnetic effect of two-dimensional magnets is still very limited, lacking a systematic calculation process for evaluating the flexomagnetic response intensity and an in-depth discussion of its physical mechanism. Summary of the Invention

[0005] Object of the Invention: The object of the present invention is to provide a prediction method for the flexomagnetic effect of two-dimensional magnets. By applying a strain gradient in the crystal structure of two-dimensional magnets and combining the calculation processes at the electronic level and the atomic spin level, relevant magnetic property parameters and the flexomagnetic coefficient are systematically obtained to accurately predict the flexomagnetic response of two-dimensional magnets.

[0006] Technical Solution: A prediction method for the flexomagnetic effect of two-dimensional magnets provided by the present invention includes the following steps:

[0007] Step 1: Establish the standard crystal structure of the two-dimensional magnet;

[0008] Step 2: Apply several specific deformations to the crystal structure to simulate the crystal structure being applied with different types and intensities of intrinsic strain gradients;

[0009] Step 3: Calculate the intrinsic centrosymmetric magnetic property parameters of the two-dimensional magnet under different types and intensities of intrinsic strain gradients, including atomic magnetic moment, magnetic exchange coefficient, and magnetocrystalline anisotropy energy;

[0010] Calculate the intrinsic non-centrosymmetric magnetic property parameters of the two-dimensional magnet under different types and intensities of intrinsic strain gradients, including the DMI coefficient;

[0011] Step 4: Based on the atomic Landau-Lifshitz-Gilbert equation, combine the intrinsic centrosymmetric magnetic property parameters and intrinsic non-centrosymmetric magnetic property parameters of the two-dimensional magnet to simulate and calculate the magnetic texture evolution process of the two-dimensional magnet under the action of strain gradients, and obtain the corresponding out-of-plane magnetization intensity;

[0012] Step 5: Combine the out-of-plane magnetization intensity and calculate the corresponding flexomagnetic coefficient through the flexomagnetic coefficient calculation formula;

[0013] Step 6: Predict the flexomagnetic effect of the two-dimensional magnet through the calculated flexomagnetic coefficient.

[0014] Furthermore, in Step 2, applying specific deformations to the crystal structure specifically means: performing displacement operations on the material atoms according to a specific functional relationship, and the types of intrinsic strain gradients include longitudinal gradient, shear gradient, and transverse gradient.

[0015] Furthermore, in Step 3, calculate the intrinsic centrosymmetric magnetic property parameters and intrinsic non-centrosymmetric magnetic property parameters of the two-dimensional magnet through the VASP software; calculating the intrinsic centrosymmetric magnetic property parameters of the two-dimensional magnet specifically includes:

[0016] Perform relaxation calculations and self-consistent calculations on the crystal structure of the two-dimensional magnet under different intrinsic strain gradients through the VASP software to obtain the stable lattice structure and atomic magnetic moment of the two-dimensional magnet;

[0017] Construct multiple collinear magnetic configurations by changing the atomic spin arrangement of the two-dimensional magnet through the VASP software, and then obtain the ground state energy and atomic magnetic moment of the corresponding collinear magnetic configurations through self-consistent calculations;

[0018] Construct a relationship between energy and magnetic exchange coefficient based on the Hamiltonian equation of atomic spin, and obtain the magnetic exchange coefficient of the two-dimensional magnet according to the ground state energy of the corresponding collinear magnetic configuration;

[0019] According to the charge file obtained from self-consistent calculations, combined with spin-orbit coupling, the energies corresponding to different easy magnetization axis directions are obtained through non-collinear magnetic calculations, and the magnetocrystalline anisotropy energy is obtained through energy difference calculations.

[0020] Furthermore, calculating the intrinsic central asymmetric magnetic property parameters of two-dimensional magnets specifically includes:

[0021] By setting various spin spiral magnetic vectors in the VASP software, according to spin-orbit coupling, various spin spiral magnetic configurations are obtained. The energies corresponding to different spin spiral magnetic configurations are obtained through non-collinear magnetic calculations, and the corresponding effective DMI coefficients are determined through energy difference calculations and fitting.

[0022] Based on the effective model formula, combined with the crystal structure, the DMI coefficients of nearest-neighbor atoms are determined according to the effective DMI coefficients.

[0023] Furthermore, in step 5, taking the atomic magnetic moments, magnetic exchange coefficients, magnetocrystalline anisotropy energy, and DMI coefficients of nearest-neighbor atoms of two-dimensional magnets under different intrinsic strain gradients as inputs, the atomic Landau-Lifshitz-Gilbert equation is solved through the Fidimag software to simulate the evolution process of the magnetic texture of two-dimensional magnets under strain gradients, and the corresponding out-of-plane magnetization intensity is obtained.

[0024] Furthermore, the calculation formula for the flexomagnetic coefficient is:

[0025]

[0026] where f zxzx is the flexomagnetic coefficient, M z is the out-of-plane magnetization intensity, and η xzx is the out-of-plane shear strain gradient.

[0027] Furthermore, it includes a crystal module, a VASP calculation module, a Fidimag calculation module, and a flexomagnetic effect calculation module;

[0028] The crystal module is used to establish the standard crystal structure of two-dimensional magnets and apply several specific deformations to the crystal structure to simulate the crystal structure being applied with different types and intensities of intrinsic strain gradients;

[0029] The VASP calculation module is used to calculate the intrinsic central symmetric magnetic property parameters of two-dimensional magnets under different types and intensities of intrinsic strain gradients, including atomic magnetic moments, magnetic exchange coefficients, and magnetocrystalline anisotropy energy;

[0030] It is also used to calculate the intrinsic non-central symmetric magnetic property parameters of two-dimensional magnets under different types and intensities of intrinsic strain gradients, including DMI coefficients;

[0031] The Fidimag calculation module is used to simulate and calculate the magnetic texture evolution process of a two-dimensional magnet under the action of a strain gradient based on the atomic Landau-Lifshitz-Gilbert equation, combined with the intrinsic centrosymmetric magnetic property parameters and intrinsic non-centrosymmetric magnetic property parameters of the two-dimensional magnet, and obtain the corresponding out-of-plane magnetization intensity;

[0032] The flexomagnetic effect calculation module is used to calculate the corresponding flexomagnetic coefficient by combining the out-of-plane magnetization intensity through the flexomagnetic coefficient calculation formula; predict the flexomagnetic effect of the two-dimensional magnet through the calculated flexomagnetic coefficient.

[0033] Furthermore, the crystal module includes a crystal structure unit and a strain gradient unit;

[0034] The crystal structure unit is used to establish the standard crystal structure of the two-dimensional magnet;

[0035] The strain gradient unit is used to apply several specific deformations to the crystal structure to simulate the crystal structure being applied with different types and intensities of intrinsic strain gradients; the specific operation of applying specific deformations to the crystal structure is to perform specific displacement operations on the positions of the material atoms of the two-dimensional magnet, and the types of intrinsic strain gradients include longitudinal gradient, shear gradient, and transverse gradient.

[0036] Furthermore, the VASP calculation module includes an atomic magnetic moment unit, a magnetic exchange coefficient unit, a magnetocrystalline anisotropy energy unit, and a nearest-neighbor atom DMI coefficient unit;

[0037] The atomic magnetic moment unit is used to perform relaxation calculation and self-consistent calculation on the crystal structure of the two-dimensional magnet using VASP software to obtain the atomic magnetic moment;

[0038] The magnetic exchange coefficient unit is used to construct different collinear magnetic configurations based on the atomic spin arrangement, obtain the ground state energy and atomic magnetic moment of the corresponding magnetic configuration through self-consistent calculation; establish a relationship between energy and magnetic exchange coefficient according to the Hamiltonian equation of atomic spin, and calculate the magnetic exchange coefficient of the two-dimensional magnet in combination with the ground state energy of the corresponding magnetic configuration;

[0039] The magnetocrystalline anisotropy energy unit is used to read the self-consistent calculation results, combine spin-orbit coupling, and obtain the energy difference between different easy magnetization axis directions through non-collinear magnetic calculation to obtain the magnetocrystalline anisotropy energy;

[0040] The nearest-neighbor atom DMI coefficient unit is used to obtain the energy difference between different magnetic configurations based on different spin spiral magnetic configurations, combine spin-orbit coupling, and determine the effective coefficient through non-collinear magnetic calculation; and calculate the nearest-neighbor atom DMI coefficient according to the effective model.

[0041] Furthermore, the Fidimag calculation module uses the atomic magnetic moment, magnetic exchange coefficient, magnetocrystalline anisotropy energy, and nearest-neighbor atomic DMI coefficient as inputs, solves the atomic Landau-Lifshitz-Gilbert equation through the Fidimag software, simulates the evolution process of the magnetic texture of two-dimensional magnets under strain gradients, and obtains the corresponding out-of-plane magnetization intensity.

[0042] Beneficial effects: Compared with the prior art, the remarkable feature of the present invention is that it uses density functional theory to calculate the intrinsic magnetic property parameters of two-dimensional magnets under intrinsic strain gradients; calculates the magnetic texture evolution and out-of-plane magnetization intensity under strain gradients according to the atomic spin model; calculates the flexomagnetic effect of force-magnetic coupling for magnetic property calculation based on the applied strain gradient, and realizes the regulation of various magnetic properties by applying strain gradients in the crystal structure of two-dimensional magnets. Combining the calculation results of different software, systematically obtains relevant magnetic property parameters and flexomagnetic coefficients, thereby realizing the accurate evaluation of the flexomagnetic effect of two-dimensional magnets, and finally the prediction results are accurate and reliable. BRIEF DESCRIPTION OF THE DRAWINGS

[0043] Figure 1 is a schematic flow chart of the prediction method of the present invention;

[0044] Figure 2 is a schematic diagram of applying an out-of-plane shear strain gradient to two-dimensional CrN in the present invention;

[0045] Figure 3 is a graph showing the variation of the atomic magnetic moment of two-dimensional CrN with the strain gradient intensity in the present invention;

[0046] Figure 4 is a graph showing the variation of the magnetic exchange coefficient of two-dimensional CrN with the strain gradient intensity in the present invention;

[0047] Figure 5 is a graph of the spin helix dispersion energy and DMI energy of two-dimensional CrN under different strain gradient intensities in the present invention; where Figure 5 (a) represents the graph of the spin helix dispersion energy and DMI energy of two-dimensional CrN when the strain gradient intensity is 0×10 7 / m, Figure 5 (b) represents the graph of the spin helix dispersion energy and DMI energy of two-dimensional CrN when the strain gradient intensity is 1×10 7 / m, Figure 5 (c) represents the graph of the spin helix dispersion energy and DMI energy of two-dimensional CrN when the strain gradient intensity is 3×10 7 / m.

[0048] Figure 6 is a graph showing the variation of the nearest-neighbor atomic DMI coefficient of two-dimensional CrN with the strain gradient intensity in the present invention;

[0049] Figure 7 are two-dimensional CrN stable spin magnetic textures under different strain gradient intensities in the present invention; among them Figure 7 (a) represents the two-dimensional CrN stable spin magnetic texture when the strain gradient intensity is 0×10 7 / m, Figure 7 (b) represents the two-dimensional CrN stable spin magnetic texture when the strain gradient intensity is 3×10 7 / m.

[0050] Figure 8 is the curve graph of the out-of-plane net magnetic moment of Cr atoms in two-dimensional CrN varying with the strain gradient intensity in the present invention. Specific implementation manners

[0051] The following further elaborates on the present invention in detail in conjunction with the attached drawings and specific embodiments.

[0052] Embodiment 1

[0053] This embodiment provides a prediction method for the flexomagnetic effect of two-dimensional magnets. This method involves collaborative calculations using the open-source software package VASP developed by the Hafner team at the University of Vienna, Austria, and the open-source software package Fidimag developed by the Hans Fangohr team at the University of Southampton, UK. VASP is a density functional theory calculation software based on the pseudopotential plane wave basis set, which uses periodic boundary conditions to process materials such as particles, thin films, surface systems, and crystals, and calculates various properties of materials such as the equation of state, electronic structure, mechanical properties, optical properties, magnetic properties, and lattice dynamics. Fidimag is a magnetic calculation software based on solving the Landau-Lifshitz-Gilbert (LLG) equation, which can study the magnetization dynamics of materials at the nanometer to micrometer scale through the atomic spin and finite difference micromagnetic simulation methods. The present invention uses the VASP and Fidimag software packages to calculate the changes in magnetic property parameters and the evolution of magnetic textures of two-dimensional magnets under strain gradients, and evaluate the flexomagnetic response intensity.

[0054] As Figure 1 shown, a prediction method for the flexomagnetic effect of a two-dimensional magnet in this embodiment specifically includes the following steps:

[0055] Step 1: Establish the crystal structure of the two-dimensional magnet. In this embodiment, two-dimensional CrN is selected for specific application.

[0056] Step 1-1: Obtain the crystal structure of the bulk magnetic material CrN.

[0057] Step 1-2: Extract the atomic structure of a single layer of CrN from the bulk crystal structure and adjust its position so that it is in a model containing a vacuum layer to avoid interference from the interaction between adjacent atomic layers.

[0058] Step 2: Apply a specific deformation to the crystal structure and impose an intrinsic strain gradient. In this embodiment, an out-of-plane shear strain gradient is used as a specific application.

[0059] Step 2-1: Expand the primitive cell structure of the base CrN. According to the quadratic function relationship related to the x coordinate of the atoms, displace the two-dimensional CrN atoms in the z direction, thereby imposing an intrinsic out-of-plane shear strain gradient η in the material system. xzx . The process of imposing the strain gradient is as Figure 2 shown.

[0060] The relationship between the atomic displacement and the atomic position is as follows:

[0061]

[0062] where d z is the displacement of the atom in the z direction, and η xzx is the out-of-plane shear strain gradient.

[0063] Step 3: Use the software package VASP to calculate the intrinsic centrosymmetric magnetic property parameters of the two-dimensional magnet CrN under different intensities of the out-of-plane shear strain gradient, including atomic magnetic moment, magnetic exchange coefficient, and magnetocrystalline anisotropy energy.

[0064] Step 3-1: Use the software package VASP to perform relaxation calculations and self-consistent calculations on the crystal structure of the two-dimensional magnet CrN to obtain a stable lattice structure and the Cr atomic magnetic moment. The corresponding relationship between the Cr atomic magnetic moment and the strain gradient intensity is as Figure 3 shown.

[0065] Step 3-2: By changing the spin arrangement of the Cr atoms, construct two collinear magnetic configurations, and obtain the ground state energy and the Cr atomic magnetic moment of the corresponding collinear magnetic configurations through self-consistent calculations.

[0066] Step 3-3: Establish a relationship between the energy and the magnetic exchange coefficient according to the Hamiltonian equation of the atomic spin, and combine the ground state energy of the corresponding magnetic configuration to calculate the magnetic exchange coefficient of the two-dimensional magnet. The corresponding relationship between the Cr magnetic exchange coefficient and the strain gradient intensity is as Figure 4 shown.

[0067] The relationship between the energy and the magnetic exchange coefficient is as follows:

[0068]

[0069] where E0 is the total energy excluding spin interactions, J1 is the nearest-neighbor magnetic exchange coefficient, and S i , S j are the unit vectors in the direction of the atomic magnetic moment.

[0070] Step 3-4: Read the CHG and CHGCAR charge files generated by the self-consistent calculation, combine the spin-orbit coupling, change the direction of the easy magnetization axis, obtain the energies corresponding to different easy magnetization axis directions through non-collinear magnetic calculations, and determine the magnetocrystalline anisotropy energy through energy difference calculations.

[0071] Step 4: Use the software package VASP to calculate the intrinsic non-centrosymmetric magnetic property parameters of the two-dimensional magnet CrN under different out-of-plane shear strain gradients, including the atomic nearest-neighbor DMI coefficient.

[0072] Step 4-1: Set multiple spin spiral magnetic vector lengths and corresponding non-collinear spin arrangements of Cr atoms. According to the spin-orbit coupling, obtain the energies corresponding to different spin spiral magnetic configurations through non-collinear magnetic calculations, and determine the corresponding effective DMI coefficient through energy difference calculations and fitting. Figure 5 Figure showing the spin spiral dispersion energy and DMI energy curves for different strain gradient intensities.

[0073] The relationship between energy and effective DMI coefficient is as follows:

[0074]

[0075] where q is the modulus length of the spin spiral magnetic vector, E(q) is the corresponding spin spiral dispersion energy, and D eff is the effective DMI coefficient.

[0076] Step 4-2: Based on the effective model formula, convert the effective DMI coefficient to the nearest-neighbor atomic DMI coefficient. The corresponding relationship between the Cr nearest-neighbor atomic DMI coefficient and the strain gradient intensity is as Figure 6 shown.

[0077] The relationship between the effective DMI coefficient and the nearest-neighbor atomic DMI coefficient is as follows:

[0078] D = D eff / kr

[0079] where D is the nearest-neighbor atomic DMI coefficient, k is a crystal-related parameter, and r is the distance between nearest-neighbor magnetic atoms.

[0080] Step 5: Based on the intrinsic magnetic property parameters, use the software package Fidimag to calculate the magnetic texture evolution and out-of-plane magnetization of the two-dimensional magnet under the action of out-of-plane shear strain gradient.

[0081] Step 5-1: Combine the atomic magnetic moment, magnetocrystalline anisotropy energy, magnetic exchange coefficient, and nearest-neighbor atomic DMI coefficient, and use the software package Fidimag to generate relevant Python files for the two-dimensional magnet CrN under different strain gradients for subsequent calculations.

[0082] Step 5-2: Simulate the evolution process of the magnetic texture of the two-dimensional magnet under different strain gradients, and obtain the magnetic texture type and out-of-plane magnetization. In this experimental example, the magnetic texture type is topological skyrmion. The magnetic textures under different strain gradient intensities are as shown in Figure 7 as follows.

[0083] The relationship between the magnetic texture type and the spin vector is as follows:

[0084]

[0085] where Q is the topological charge and S is the unit spin vector.

[0086] Step 6: Combine the out-of-plane magnetization and calculate the corresponding flexomagnetic coefficient through the flexomagnetic coefficient calculation formula.

[0087] Step 6-1: Statistically analyze the out-of-plane magnetization corresponding to the strain gradient intensity from 0 to 3×10 7 / m.

[0088] Step 6-2: Based on the flexomagnetic coefficient calculation formula, calculate the corresponding flexomagnetic coefficient under the out-of-plane shear strain gradient. The corresponding relationship between the out-of-plane net magnetic moment of Cr atoms and the strain gradient intensity is as shown in Figure 8 as follows.

[0089] The flexomagnetic coefficient calculation formula is as follows:

[0090]

[0091] where f zxzx is the flexomagnetic coefficient, M z is the out-of-plane magnetization, and η xzx is the out-of-plane shear strain gradient.

[0092] Based on the calculations of the above system, the magnetic property changes and flexomagnetic coefficients of the two-dimensional magnet CrN under the out-of-plane shear strain gradient are obtained, and the calculation results are accurate and reliable. In this experimental example, the magnetic parameters of the intrinsic two-dimensional magnet under the strain gradient are calculated at the electronic level; and the magnetic texture evolution and out-of-plane magnetization under the strain gradient are calculated at the atomic spin level, providing a complete index for evaluating the flexomagnetic effect of the two-dimensional magnet and being of great significance for deeply understanding the physical mechanism of the flexomagnetic effect.

Claims

1. A method for predicting the flexural magnetic effect of a two-dimensional magnet, characterized in that: The following steps are involved: Step 1: Establish a standard crystal structure of a two-dimensional magnet; Step 2: Apply a number of specific deformations to the crystal structure, simulating that the crystal structure is subjected to intrinsic strain gradients of different types and strengths; Step 3: Calculate the intrinsic centrosymmetric magnetic performance parameters of the two-dimensional magnet under different types and strengths of intrinsic strain gradients, including atomic magnetic moment, magnetic exchange coefficient, and magnetocrystalline anisotropy energy; The intrinsic non-centrosymmetric magnetic performance parameters of two-dimensional magnets under different types and strengths of intrinsic strain gradients, including the DMI coefficient, are calculated respectively; Step 4: Based on the atomic Landau-Lifshitz-Gilbert equation, combined with the intrinsic centrosymmetric magnetic performance parameters and intrinsic non-centrosymmetric magnetic performance parameters of the two-dimensional magnet, simulate and calculate the magnetic texture evolution process of the two-dimensional magnet under the action of strain gradient, and obtain the corresponding out-of-plane magnetization intensity; Step 5: Combine the out-of-plane magnetization intensity and calculate the corresponding flexural magnetic coefficient using the flexural magnetic coefficient calculation formula; Step 6: Predict the flexomagnetic effect of the 2D magnet using the calculated flexomagnetic coefficient.

2. The method for predicting the flexomagnetic effect of a two-dimensional magnet according to claim 1, characterized in that: In step 2, applying a specific deformation to the crystal structure specifically includes: performing a displacement operation on the material atoms according to a specific functional relationship, and the types of intrinsic strain gradients include longitudinal gradients, shear gradients, and transverse gradients.

3. The method for predicting the flexomagnetic effect of a two-dimensional magnet according to claim 1, characterized in that: In step 3, the intrinsic centrosymmetric magnetic performance parameters and the intrinsic non-centrosymmetric magnetic performance parameters of the two-dimensional magnet are calculated by VASP software; the calculation of the intrinsic centrosymmetric magnetic performance parameters of the two-dimensional magnet specifically includes: The VASP software is used to perform relaxation calculations and self-consistent calculations on the crystal structure of two-dimensional magnets under different intrinsic strain gradients to obtain the stable lattice structure and atomic magnetic moment of the two-dimensional magnet. The atomic spin arrangement of the two-dimensional magnet is changed by VASP software to construct a variety of collinear magnetic configurations, and then the ground state energy and atomic magnetic moment of the corresponding collinear magnetic configurations are obtained through self-consistent calculations; The relationship between energy and magnetic exchange coefficient is constructed based on the Hamiltonian equation of atomic spin, and the magnetic exchange coefficient of the two-dimensional magnet is obtained according to the ground state energy of the corresponding collinear magnetic configuration; Based on the charge file obtained by self-consistent calculation and combined with spin-orbit coupling, the energy corresponding to different easy magnetization axis directions is obtained through non-collinear magnetic calculation, and the magnetocrystalline anisotropy energy is obtained through energy difference calculation.

4. The method for predicting the flexomagnetic effect of a two-dimensional magnet according to claim 3, characterized in that: The calculation of the intrinsic central asymmetric magnetic performance parameters of a two-dimensional magnet specifically includes: By setting a variety of spin helical magnetic vectors through VASP software, a variety of spin helical magnetic configurations are obtained according to spin-orbit coupling, the energy corresponding to different spin helical magnetic configurations is obtained through non-collinear magnetic calculation, and the corresponding effective DMI coefficient is determined by energy difference calculation and fitting; Based on the effective model formula and combined with the crystal structure, the nearest neighbor atom DMI coefficient is determined according to the effective DMI coefficient.

5. The method for predicting the flexomagnetic effect of a two-dimensional magnet according to claim 4, characterized in that: In step 5, the atomic magnetic moment, magnetic exchange coefficient, magnetocrystalline anisotropy energy and nearest neighbor atomic DMI coefficient of the two-dimensional magnet under different intrinsic strain gradients are used as input, and the atomic Landau-Lifshitz-Gilbert equation is solved by Fidimag software to simulate the evolution process of the magnetic texture of the two-dimensional magnet under strain gradient, and obtain the corresponding out-of-plane magnetization intensity.

6. The method for predicting the flexomagnetic effect of a two-dimensional magnet according to claim 1, characterized in that: The calculation formula of the flexomagnetic coefficient is: Among them, f zxzx is the flexomagnetic coefficient, M z is the out-of-plane magnetization, η xzx is the out-of-plane shear strain gradient.

7. A prediction system for the flexural magnetic effect of a two-dimensional magnet, characterized in that: Contains crystal module, VASP calculation module, Fidimag calculation module, and flexomagnetic effect calculation module; The crystal module is used to establish the standard crystal structure of a two-dimensional magnet and apply a number of specific deformations to the crystal structure to simulate the crystal structure being subjected to intrinsic strain gradients of different types and strengths; The VASP calculation module is used to calculate the intrinsic centrosymmetric magnetic performance parameters of two-dimensional magnets under different types and strengths of intrinsic strain gradients, including atomic magnetic moment, magnetic exchange coefficient, and magnetocrystalline anisotropy energy; It is also used to calculate the intrinsic non-centrosymmetric magnetic performance parameters of two-dimensional magnets under different types and strengths of intrinsic strain gradients, including the DMI coefficient; The Fidimag calculation module is used to simulate and calculate the magnetic texture evolution process of a two-dimensional magnet under the action of strain gradient based on the atomic Landau-Lifshitz-Gilbert equation and the intrinsic centrosymmetric magnetic performance parameters and intrinsic non-centrosymmetric magnetic performance parameters of the two-dimensional magnet, and obtain the corresponding out-of-plane magnetization intensity; The flexomagnetic effect calculation module is used to calculate the corresponding flexomagnetic coefficient by combining the out-of-plane magnetization intensity through the flexomagnetic coefficient calculation formula; the flexomagnetic effect of the two-dimensional magnet is predicted by the calculated flexomagnetic coefficient.

8. The prediction system of the flexomagnetic effect of a two-dimensional magnet according to claim 7, characterized in that: The crystal module includes crystal structure unit and strain gradient unit; The crystal structure unit is used to establish the standard crystal structure of two-dimensional magnets; The strain gradient unit is used to impose a number of specific deformations on the crystal structure, simulating the crystal structure to be applied with intrinsic strain gradients of different types and strengths; the specific deformation imposed on the crystal structure is specifically a specific displacement operation on the material atomic positions of the two-dimensional magnet, and the types of intrinsic strain gradients include longitudinal gradients, shear gradients, and transverse gradients.

9. The prediction system of the flexomagnetic effect of a two-dimensional magnet according to claim 7, characterized in that: The VASP calculation module includes atomic magnetic moment unit, magnetic exchange coefficient unit, magnetocrystalline anisotropy energy unit, and nearest neighbor atomic DMI coefficient unit; The atomic magnetic moment unit is used to perform relaxation calculations and self-consistent calculations on the crystal structure of two-dimensional magnets using VASP software to obtain atomic magnetic moments; The magnetic exchange coefficient unit is used to construct different collinear magnetic configurations based on the atomic spin arrangement, and obtain the ground state energy and atomic magnetic moment of the corresponding magnetic configuration through self-consistent calculation; the relationship between energy and magnetic exchange coefficient is established according to the Hamiltonian equation of atomic spin, and the magnetic exchange coefficient of the two-dimensional magnet is calculated in combination with the ground state energy of the corresponding magnetic configuration; The magnetocrystalline anisotropy energy unit is used to read the self-consistent calculation results. Combined with spin-orbit coupling, the energy difference between different easy magnetization axis directions is obtained through non-collinear magnetic calculation to obtain the magnetocrystalline anisotropy energy. The nearest neighbor atom DMI coefficient unit is used to obtain the energy difference between different magnetic configurations based on different spin helical magnetic configurations and combined with spin-orbit coupling through non-collinear magnetic calculations to determine the effective coefficient; and according to the effective model, the nearest neighbor atom DMI coefficient is calculated.

10. The prediction system of the flexomagnetic effect of a two-dimensional magnet according to claim 9, characterized in that: The Fidimag calculation module is used to take the atomic magnetic moment, magnetic exchange coefficient, magnetocrystalline anisotropy energy and nearest neighbor atomic DMI coefficient as input, solve the atomic Landau-Lifshitz-Gilbert equation through the Fidimag software, simulate the evolution process of the magnetic texture of the two-dimensional magnet under strain gradient, and obtain the corresponding out-of-plane magnetization intensity.

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