Non-centrosymmetric superconducting topological electronic material analysis method and system

Abstract

The invention belongs to the field of computational physics and material science, and provides a non-centrosymmetric superconducting topological electronic material analysis method, which comprises the following steps: S1, building a non-centrosymmetric crystal structure model of an XVSe2 electronic material, and judging the stability of the model; s2, screening out a crystal structure meeting the stability, and calculating a ground state energy band structure and an energy eigenvalue of the XVSe2 electronic material; s3, on the basis of the ground state energy band structure and the energy eigenvalue obtained through calculation, a tight constraint model is constructed, and the topology of the XVSe2 electronic material is judged; and S4, according to the density functional perturbation theory and the electron phonon coupling theory, obtaining the superconducting transition temperature value of the XVSe2 electronic material meeting the topology. The invention further provides anon-centrosymmetric superconducting topological electronic material analysis system. The analysis system has the advantages that the structural stability of the non-centrosymmetric XVSe2 material containing the specific element X can be judged very simply, the pertinence is higher, a large amount of manpower and material resources can be saved, and the material preparation efficiency is improved.

Description

technical field [0001] The invention relates to the fields of computational physics and material science, in particular to an analysis method and system for a noncentrosymmetric superconducting topological electronic material. Background technique [0002] Transition-metal dichalcogenides TMDCs (Transition-metal dichalcogenides), generally refers to the element ratio of MX 2 The binary layered compound, the common one is MoS 2 、VSe 2 Wait. MX 2 M in elements generally refers to metal elements of Group IV, V, VI, VII, IX or X, such as titanium, zirconium, hafnium of Group IV, molybdenum and tungsten of Group VI, etc. The X elements refer to sulfur, selenium and tellurium. In recent years, due to their unique physical properties and excellent material properties, such as superconductivity, unsaturated magnetoresistance effect, topologically protected electronic states and quantum spin Hall effect, TMDCs materials have been widely used in condensed matter physics and spin ...

AI Technical Summary

Problems solved by technology

[0004] However, for TMDCs materials such as VSe 2 It is not easy to intercalate metal elements to prepare new superconducting topological electronic materials with non-centrosymmetric structure

Existing design methods require a large number of tentative experiments, the time cost and economic cost are high, and it is difficult to achieve the expected results due to experimental errors

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