论文类型：期刊论文
第一作者：Simin Nie
通讯作者：Gang Xu
合写作者：Zhong Fang,Xiao Yan Xu
发表刊物：Chinese Physics B
收录刊物：SCI
学科门类：理学
一级学科：物理学
文献类型：J
卷号：25
期号：3
页面范围：37311
ISSN号：1674-1056
发表时间：2016-01-25
影响因子：1.223
摘要：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.
发布期刊链接：https://iopscience.iop.org/article/10.1088/1674-1056/25/3/037311/meta