Electronic structures of vacancies in Co3Sn2S2

doi:10.1088/1674-1056/abfa05

中国物理B ›› 2021, Vol. 30 ›› Issue (7): 77102-077102.doi: 10.1088/1674-1056/abfa05

Electronic structures of vacancies in Co₃Sn₂S₂

Yuxiang Gao(高于翔)¹, Xin Jin(金鑫)¹, Yixuan Gao(高艺璇)¹, Yu-Yang Zhang(张余洋)^1,2,†, and Shixuan Du(杜世萱)^1,2,3,4,‡

1 Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2 CAS Center for Excellence in Topological Quantum Computation, University of Chinese Academy of Sciences, Beijing 100190, China;
3 Beijing National Center for Condensed Matter Physics, Beijing 100190, China;
4 Songshan Lake Materials Laboratory, Dongguan 523808, China

收稿日期:2021-02-24 修回日期:2021-04-17 接受日期:2021-04-21 出版日期:2021-06-22 发布日期:2021-06-24
通讯作者: Yu-Yang Zhang, Shixuan Du E-mail:zhangyuyang@ucas.ac.cn;sxdu@iphy.ac.cn
基金资助:
Project supported by the National Key R&D Program of China (Grant Nos. 2019YFA0308500 and 2018YFA0305800), the National Natural Science Foundation of China (Grant Nos. 51922011 and 61888102), Strategic Priority Research Program of the Chinese Academy of Sciences (Grant Nos. XDB30000000 and XDB28000000), and the Fundamental Research Funds for the Central Universities, China.

Electronic structures of vacancies in Co₃Sn₂S₂

Yuxiang Gao(高于翔)¹, Xin Jin(金鑫)¹, Yixuan Gao(高艺璇)¹, Yu-Yang Zhang(张余洋)^1,2,†, and Shixuan Du(杜世萱)^1,2,3,4,‡

1 Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2 CAS Center for Excellence in Topological Quantum Computation, University of Chinese Academy of Sciences, Beijing 100190, China;
3 Beijing National Center for Condensed Matter Physics, Beijing 100190, China;
4 Songshan Lake Materials Laboratory, Dongguan 523808, China

Received:2021-02-24 Revised:2021-04-17 Accepted:2021-04-21 Online:2021-06-22 Published:2021-06-24
Contact: Yu-Yang Zhang, Shixuan Du E-mail:zhangyuyang@ucas.ac.cn;sxdu@iphy.ac.cn
Supported by:
Project supported by the National Key R&D Program of China (Grant Nos. 2019YFA0308500 and 2018YFA0305800), the National Natural Science Foundation of China (Grant Nos. 51922011 and 61888102), Strategic Priority Research Program of the Chinese Academy of Sciences (Grant Nos. XDB30000000 and XDB28000000), and the Fundamental Research Funds for the Central Universities, China.

1. 2021-077102-SI.pdf(197KB)

摘要/Abstract

摘要： Co₃Sn₂S₂ has attracted a lot of attention for its multiple novel physical properties, including topological nontrivial surface states, anomalous Hall effect, and anomalous Nernst effect. Vacancies, which play important roles in functional materials, have attracted increasing research attention. In this paper, by using density functional theory calculations, we first obtain band structures and magnetic moments of Co₃Sn₂S₂ with exchange-correlation functionals at different levels. It is found that the generalized gradient approximation gives the positions of Weyl points consistent with experiments in bulk Co₃Sn₂S₂. We then investigate the electronic structures of defects on surfaces with S and Sn terminations which have been observed in experiments. The results show that the single sulfur vacancy on the S-terminated surface introduces localized bond states inside the bandgap near the Fermi level. For di- and tri-sulfur vacancies, the localized defect states hybridize with neighboring ones, forming bonding states as well as anti-bonding states. The Sn vacancy on the Sn-terminated surface also introduces localized bond states, which are merged with the valence bands. These results provide a reference for future experimental investigations of vacancies in Co₃Sn₂S₂.

关键词: first-principle calculations, vacancies, localized bound states, orbital hybridization

Abstract: Co₃Sn₂S₂ has attracted a lot of attention for its multiple novel physical properties, including topological nontrivial surface states, anomalous Hall effect, and anomalous Nernst effect. Vacancies, which play important roles in functional materials, have attracted increasing research attention. In this paper, by using density functional theory calculations, we first obtain band structures and magnetic moments of Co₃Sn₂S₂ with exchange-correlation functionals at different levels. It is found that the generalized gradient approximation gives the positions of Weyl points consistent with experiments in bulk Co₃Sn₂S₂. We then investigate the electronic structures of defects on surfaces with S and Sn terminations which have been observed in experiments. The results show that the single sulfur vacancy on the S-terminated surface introduces localized bond states inside the bandgap near the Fermi level. For di- and tri-sulfur vacancies, the localized defect states hybridize with neighboring ones, forming bonding states as well as anti-bonding states. The Sn vacancy on the Sn-terminated surface also introduces localized bond states, which are merged with the valence bands. These results provide a reference for future experimental investigations of vacancies in Co₃Sn₂S₂.

Key words: first-principle calculations, vacancies, localized bound states, orbital hybridization

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

61.72.jd (Vacancies) 71.55.Ak (Metals, semimetals, and alloys) 71.70.-d (Level splitting and interactions)

Yuxiang Gao(高于翔), Xin Jin(金鑫), Yixuan Gao(高艺璇), Yu-Yang Zhang(张余洋), and Shixuan Du(杜世萱). Electronic structures of vacancies in Co₃Sn₂S₂[J]. 中国物理B, 2021, 30(7): 77102-077102.

Yuxiang Gao(高于翔), Xin Jin(金鑫), Yixuan Gao(高艺璇), Yu-Yang Zhang(张余洋), and Shixuan Du(杜世萱). Electronic structures of vacancies in Co₃Sn₂S₂[J]. Chin. Phys. B, 2021, 30(7): 77102-077102.

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Electronic structures of vacancies in Co₃Sn₂S₂

Electronic structures of vacancies in Co₃Sn₂S₂

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