Indexed by: Journal paper

First Author: Simin Nie

Correspondence Author: Gang Xu

Co-author: Zhong Fang,Xiao Yan Xu

Journal: Chinese Physics B

Included Journals: SCI

Discipline: Science

First-Level Discipline: Physics

Document Type: J

Volume: 25

Issue: 3

Page Number: 37311

ISSN No.: 1674-1056

Date of Publication: 2016-01-25

Impact Factor: 1.223

Abstract: Band gap anomaly is a well-known issue in lead chalcogenides PbX (X= S, Se, Te, Po). Combining ab initio calculations and tight-binding (TB) method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is mainly related to the high on-site energy of Te 5s orbital and the large s–p hopping originated from the irregular extended distribution of Te 5s electrons. Furthermore, our calculations show that PbPo is an indirect band gap (6.5 meV) semiconductor with band inversion at L point, which clearly indicates that PbPo is a topological crystalline insulator (TCI). The calculated mirror Chern number and surface states double confirm this conclusion.

Links to published journals: https://iopscience.iop.org/article/10.1088/1674-1056/25/3/037311/meta