A two-dimensional data processing method for simulating small-probability atomic electricity transport transformation in crystals

A processing method, a technology of electrical transport, applied in electrical digital data processing, special data processing applications, instruments, etc., and can solve problems such as neglect

Inactive Publication Date: 2017-08-15
XINJIANG TECHN INST OF PHYSICS & CHEM CHINESE ACAD OF SCI
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0003] The above studies have obtained different properties of crystal materials through experiments, and then explained the electrical transport mechanism of crystals. However, the electronic structure changes caused by trace doping are weak and often ignored by people.

Method used

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  • A two-dimensional data processing method for simulating small-probability atomic electricity transport transformation in crystals
  • A two-dimensional data processing method for simulating small-probability atomic electricity transport transformation in crystals
  • A two-dimensional data processing method for simulating small-probability atomic electricity transport transformation in crystals

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0015] Use the virtual lattice approximation (VCA) to dope the non-metallic sulfur (S) element on the oxygen site of bismuth ferrite at a molar ratio of 5-95%, and relax the doped crystal structure with the help of molecular dynamics theory. Preparing and optimizing to obtain the crystal structure model of bismuth ferrite under different sulfur doping ratios;

[0016] Using the relaxation and optimized bismuth ferrite crystal structure model, with the help of quantum chemical methods, calculate the BiFeO 3 The local density of states (PDOS) of each atomic orbital (Bi-2p, Fe-3d, O-2p) in the bismuth ferrite crystal under different doping ratios, and the local density of states (PDOS) changes with the doping amount. Trend;

[0017] Using MATLAB software, and then using 2D-CA (two-dimensional correlation analysis) near the Fermi surface -1eV-1eV,

[0018] Localized density of states (PDOS) data of Bi-2p, Fe-3d, O-2p atomic orbitals, clearly seen in the synchronous spectrum at -...

Embodiment 2

[0021] Using the virtual lattice approximation (VCA), the oxygen site of bismuth ferrite is doped with non-metallic carbon elements at a molar ratio of 5% - 95%, and the doped bismuth ferrite crystal structure is analyzed by means of molecular dynamics theory. Relaxation and optimization to obtain the crystal structure model of bismuth ferrite under different doping ratios of sulfur;

[0022] Using the relaxation and optimized bismuth ferrite crystal structure model, with the help of quantum chemical methods, calculate the BiFeO 3 The local density of states (PDOS) of each atomic orbital (Bi-2p, Fe-3d, O-2p) in the bismuth ferrite crystal under different doping ratios, and the local density of states (PDOS) changes with the doping amount. Trend;

[0023] Using MATLAB software, and then using 2D-CA (two-dimensional correlation analysis) near the Fermi surface -1eV-1eV,

[0024]Local density of states (PDOS) data of Bi-2p, Fe-3d, O-2p atomic orbitals, clearly seen in the synch...

Embodiment 3

[0027] Using the virtual lattice approximation (VCA), the oxygen site of bismuth ferrite is doped with non-metallic phosphorus element at a molar ratio of 5% - 95%, and the crystal structure of the doped bismuth ferrite is analyzed by means of molecular dynamics theory. Relaxation and optimization to obtain the crystal structure model of bismuth ferrite under different doping ratios of sulfur;

[0028] Using the relaxation and optimized bismuth ferrite crystal structure model, with the help of quantum chemical methods, calculate the BiFeO 3 The local density of states (PDOS) of each atomic orbital (Bi-2p, Fe-3d, O-2p) in the bismuth ferrite crystal under different doping ratios, and the local density of states (PDOS) changes with the doping amount. Trend;

[0029] Using MATLAB software, and then using 2D-CA (two-dimensional correlation analysis) near the Fermi surface -1eV-1eV,

[0030] Local density of states (PDOS) data of Bi-2p, Fe-3d, O-2p atomic orbitals, clearly seen i...

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Abstract

The invention relates to a two-dimensional data processing method for simulating small-probability atom electrical transport transformation in a crystal. According to the method, doping is conducted on the crystallography position of bismuth ferrite according to virtual crystal lattice approximation to obtain a crystal structure model of a bismuth ferrite crystalline material; a quantum chemistry method is used, an electronic structure of the system is simulated according to the bismuth ferrite crystal structure model with different doping amounts, and the local state densities of all atoms are calculated to obtain the change trend of the local state density along with different doping amounts; MATLAB software is used, two-dimensional visualization data processing is conducted on the local state density data of atomic orbitals of microscale doping elements nearby the Fermi surface, and accordingly the change trend of the local state density to the sensitivity with different doping proportions and the interaction is obtained; the change trend of the asynchronous spectrum corresponding to the synchronous spectrum is analyzed to obtain an electrical transport mechanism in bismuth ferrite. Compared with the prior art, the method has the advantages of being high in visualization degree, high in resolution ratio, high in repeatability, efficient and the like, and a transformation mechanism of electrical transport caused by small-probability atomic site occupation in bismuth ferrite can be obtained definitely and clearly through the method.

Description

technical field [0001] The invention relates to a two-dimensional data processing method for simulating small-probability atomic electricity transmission and transformation in a crystal, belonging to the field of inorganic materials. Background technique [0002] At present, research on the physical properties of inorganic crystal materials is mainly focused on their electrical properties, magnetic properties, and catalysis. 1993 J. Tfipfer, at NiMn 2 o 4 Doping Cu in spinel crystals, it is proposed that in Cu x NiMn 2- x o 4 In the system, with Cu 2+ Concentration increases, Cu 2+ Gradually enter the octahedral gap, not only makes the Mn 2+ disproportionation, but also participates in Mn 3+ / Mn 4+ The jumping process between them makes the conductivity increase significantly. In 2007, Li et al. studied the effect of Cr doping on perovskite crystal BiFeO 3 Magnetic effects, indicating that Cr doping enhances the BiFeO 3 The magnetization of the matrix, they beli...

Claims

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Application Information

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Patent Type & AuthorityPatents(China)
IPC IPC(8): G06F19/00
Inventor边亮宋绵新徐金宝董发勤李伟民常爱民李海龙王磊张晓艳侯文平
OwnerXINJIANG TECHN INST OF PHYSICS & CHEM CHINESE ACAD OF SCI