High throughput screening for two-dimensional topological insulators

被引：28

作者：

Li, Xinru ^{[1
]}

Zhang, Zeying ^{[1
,2
]}

Yao, Yugui ^{[2
]}

Zhang, Hongbin ^{[1
]}

机构：

[1] Tech Univ Darmstadt, Inst Mat Sci, D-64287 Darmstadt, Germany

[2] Beijing Inst Technol, Sch Phys, Beijing Key Lab Nanophoton & Ultrafine Optoelect, Beijing 100081, Peoples R China

来源：

2D MATERIALS | 2018年 / 5卷 / 04期

基金：

国家重点研发计划;

关键词：

high throughput; 2D materials; topological insulators; GENERALIZED GRADIENT APPROXIMATION; HGTE QUANTUM-WELLS; ELECTRIC-FIELD; TRANSITION; LAYER; SURFACE; FILMS; GAPS;

D O I：

10.1088/2053-1583/aadb1e

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on high throughput (HTP) density functional theory calculations and topological characterization, we have identified four topologically nontrivial two dimensional (2D) materials out of 641 most stable systems in the 2D materials database. The HTP screening is carried out based on the automated construction of maximally localized Wannier functions followed by explicit calculations of the surface states, where the Wannier centers are evaluated as a further verification of the nontriviality. The electronic structure of such nontrivial materials is discussed in detail together with the features in the crystal structure and relevant orbitals.

引用

页数：8

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