Band gap anomaly and topological properties in lead chalcogenides

doi:10.1088/1674-1056/25/3/037311

中国物理B ›› 2016, Vol. 25 ›› Issue (3): 37311-037311.doi: 10.1088/1674-1056/25/3/037311

• SPECIAL TOPIC—Soft matter and biological physics (Review) • 上一篇下一篇

Band gap anomaly and topological properties in lead chalcogenides

Simin Nie(聂思敏), Xiao Yan Xu(许霄琰), Gang Xu(徐刚), Zhong Fang(方忠)

1. Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2. Collaborative Innovation Center of Quantum Matter, Beijing 100084, China

收稿日期:2015-12-16 修回日期:2016-01-11 出版日期:2016-03-05 发布日期:2016-03-05
通讯作者: Gang Xu E-mail:gangx@iphy.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11204359), the National Basic Research Program of China (Grant No. 2013CB921700), and the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100).

Band gap anomaly and topological properties in lead chalcogenides

Simin Nie(聂思敏)¹, Xiao Yan Xu(许霄琰)¹, Gang Xu(徐刚)¹, Zhong Fang(方忠)^1,2

1. Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2. Collaborative Innovation Center of Quantum Matter, Beijing 100084, China

Received:2015-12-16 Revised:2016-01-11 Online:2016-03-05 Published:2016-03-05
Contact: Gang Xu E-mail:gangx@iphy.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11204359), the National Basic Research Program of China (Grant No. 2013CB921700), and the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100).

摘要/Abstract

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.

关键词: band gap anomaly, lead chalcogenides, indirect band gap semiconductor, topological crystalline insulator

Abstract:

Key words: band gap anomaly, lead chalcogenides, indirect band gap semiconductor, topological crystalline insulator

中图分类号: (Quantum Hall effects)

73.43.-f

73.20.-r (Electron states at surfaces and interfaces) 71.20.-b (Electron density of states and band structure of crystalline solids)

聂思敏, 许霄琰, 徐刚, 方忠. Band gap anomaly and topological properties in lead chalcogenides[J]. 中国物理B, 2016, 25(3): 37311-037311.

Simin Nie(聂思敏), Xiao Yan Xu(许霄琰), Gang Xu(徐刚), Zhong Fang(方忠). Band gap anomaly and topological properties in lead chalcogenides[J]. Chin. Phys. B, 2016, 25(3): 37311-037311.

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Band gap anomaly and topological properties in lead chalcogenides

Band gap anomaly and topological properties in lead chalcogenides

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