Method for determining magnetic type of hexagonal crystal system metal oxide by utilizing computer

A technology of hexagonal crystal system and oxides, which is applied in the field of quantitative structure and activity relationship of ecological risk assessment, can solve the problems of many variables, large calculation result errors, cumbersome magnetic process, etc., to achieve clear application fields, concise prediction methods, The effect of simple method

Active Publication Date: 2018-04-20
KUNMING UNIV OF SCI & TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

The process of measuring the magnetic properties of materials by this method is cumb

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  • Method for determining magnetic type of hexagonal crystal system metal oxide by utilizing computer

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Embodiment 1

[0022] Example 1: Prediction of hexagonal α-Fe 2 o 3 Magnetic

[0023] A method for determining the magnetic type of a hexagonal metal oxide by using a computer, the specific steps are:

[0024] (1) Checked α-Fe 2 o 3 The unit cell parameters (a=b=5.035, c=13.720, α=β=90°, γ=120°), utilize the Visualizer module of quantum chemistry software Material Studios software, draw the hexagonal according to the unit cell parameters of the hexagonal crystal system The unit cell structure of crystalline metal oxides; use the Geometry Optimization function in the Dmol3 module in the quantum chemistry software Materials Studio to optimize the unit cell structure. When optimizing the structure, select GGA-PBE for the functional, DNP for the basis set, and density mixing The charge is set to 0.05, the spin is set to 0.5, and the smearing setting range is 0.001, which is optimized to have no virtual frequency;

[0025] (2) Utilize the Build function module in the Visualizer module of Mat...

Embodiment 2

[0033] Example 2: Prediction of hexagonal α-Al 2 o 3 Magnetic

[0034] A method for determining the magnetic type of a hexagonal metal oxide by using a computer, the specific steps are:

[0035] (1) Checked α-Al 2 o 3The unit cell parameters (a=b=4.759, c=12.991, α=β=90°, γ=120°), utilize the Visualizer module of quantum chemistry software Material Studios software, draw the hexagonal according to the unit cell parameters of the hexagonal system The unit cell structure of the crystalline metal oxide; use the Geometry Optimization function module in the Dmol3 module of the quantum chemistry software Materials Studios to perform quantum mechanical structure optimization on the unit cell to obtain the optimized unit cell structure of the hexagonal lattice; when optimizing the structure, the functional Select GGA-PBE, select DNP as the basis set, set the charge of density mixing to 0.06, set the spin to 0.3, and set the range of smearing to 0.005, optimizing to no virtual freq...

Embodiment 3

[0044] Example 3: Prediction of hexagonal Cr 2 o 3 Magnetic

[0045] A method for determining the magnetic type of a hexagonal metal oxide by using a computer, the specific steps are:

[0046] (1) Check Cr 2 o 3 The unit cell parameters (a=b=4.9589, c=13.59308, α=β=90°, γ=120°), utilize the Visualizer module of quantum chemistry software Material Studios software, draw the hexagonal according to the unit cell parameters of the hexagonal system The unit cell structure of the crystalline metal oxide; use the Geometry Optimization function module in the Dmol3 module of the quantum chemistry software Materials Studios to perform quantum mechanical structure optimization on the unit cell to obtain the optimized unit cell structure of the hexagonal lattice; when optimizing the structure, the functional Select GGA-PBE, select DNP as the basis set, set the charge of density mixing to 0.07, set the spin to 0.8, and set the range of smearing to 0.002, optimizing to no virtual freque...

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Abstract

The invention relates to a method for determining a magnetic type of a hexagonal crystal system metal oxide by utilizing a computer. The method belongs to the technical field of quantitative structure-activity relationship for ecological risk assessment. The method utilizes a Visualizer module of MS software to construct a crystal model based on lattice parameters of hexagonal crystal system metaloxidation; converting an original unit cell into a rhombohedral lattice primitive cell by utilizing Symmetry in a Build function of the Visualizer module of the software; setting magnetic propertiesand magnetic moment for metal atoms in the lattice along a diagonal of a formal spin in electronic configuration by utilizing a Modify function of the Visualizer module of the software; performing quantum mechanics structure optimization processing by utilizing a Geometry Optimization function in a Dmol3 module of the MS software, and calculating energy of the metal oxide with different magnetic properties by using an Energy function in the Dmol3 module; and finally comparing the energy under different magnetic conditions by utilizing the Visualizer module of the MS software, and determining the magnetic type of the hexagonal crystal system metal oxide. The method disclosed by the invention has the advantages of rapid computing, simple operation, low equipment requirement, wide measurementrange and high precision.

Description

technical field [0001] The invention relates to a method for determining the magnetic type of hexagonal metal oxides by using a computer, and belongs to the technical field of quantitative structure-activity relationship for ecological risk assessment. Background technique [0002] Magnetism is one of the fundamental properties of matter. From microscopic particles to macroscopic objects, and even cosmic celestial bodies, all have a certain degree of magnetism. Magnetism has important applications in various fields of industrial and agricultural production, daily life and modern science and technology. Magnetic materials have become an important branch of functional materials. Therefore, studying the magnetism of matter and its formation principles, exploring the use of magnetic materials and opening up new application fields of magnetic materials have become the main research methods and contents of contemporary magnetism. But before applying magnetic materials, it is ne...

Claims

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Application Information

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IPC IPC(8): G01R33/12
CPCG01R33/12
Inventor 李凯韩双杨皓宁平王驰孙鑫汤立红宋辛
Owner KUNMING UNIV OF SCI & TECH
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