Electronic structure of YbB6 dependent on onsite Coulomb interaction U and internal parameter of B atom

doi:10.1088/1674-1056/ab46a1

中国物理B ›› 2019, Vol. 28 ›› Issue (11): 116201-116201.doi: 10.1088/1674-1056/ab46a1

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Electronic structure of YbB₆ dependent on onsite Coulomb interaction U and internal parameter of B atom

Hong-Bin Wang(王宏斌), Li Zhang(张莉), Jie Duan(段婕)

1 Xian University of Posts&Telecommunications, Xi'an 710121, China;
2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
3 Xi'an Tie Yi High School, Xi'an 710054, China

收稿日期:2019-07-09 修回日期:2019-09-09 出版日期:2019-11-05 发布日期:2019-11-05
通讯作者: Hong-Bin Wang E-mail:wanghongbin2390@163.com
基金资助:
Project supported by the Special Project of Department of Education of Shannxi Province, China (Grant No. 18JK0710) and the Natural Science Foundation of Shannxi Province, China (Grant No. 2019JQ-105).

Electronic structure of YbB₆ dependent on onsite Coulomb interaction U and internal parameter of B atom

Hong-Bin Wang(王宏斌)¹, Li Zhang(张莉)², Jie Duan(段婕)³

1 Xian University of Posts&Telecommunications, Xi'an 710121, China;
2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
3 Xi'an Tie Yi High School, Xi'an 710054, China

Received:2019-07-09 Revised:2019-09-09 Online:2019-11-05 Published:2019-11-05
Contact: Hong-Bin Wang E-mail:wanghongbin2390@163.com
Supported by:
Project supported by the Special Project of Department of Education of Shannxi Province, China (Grant No. 18JK0710) and the Natural Science Foundation of Shannxi Province, China (Grant No. 2019JQ-105).

摘要/Abstract

摘要： Using first-principles calculations in the generalized gradient approximation plus on-site Coulomb interaction (GGA+U) scheme, the effects of internal structural parameters x and U on the electronic structure of YbB₆ are investigated. The results show that the band gap of YbB₆ increases with x increasing, and does not change with U. It not only illustrates the influence of internal structural parameter x on band gap, but also explains the discrepancy between the previous experimental result and the theoretical prediction. In addition, the electronic structure and density of states reveal that there exist the interactions between B atoms in different cages, and that a small band gap can form around the Fermi level (E_F). The present work plays a leading role in ascertaining the relation between crystal structure and electronic property for the further analysis of its topological properties.

关键词: electronic structure, GGA+U, internal parameter, band gap

Abstract: Using first-principles calculations in the generalized gradient approximation plus on-site Coulomb interaction (GGA+U) scheme, the effects of internal structural parameters x and U on the electronic structure of YbB₆ are investigated. The results show that the band gap of YbB₆ increases with x increasing, and does not change with U. It not only illustrates the influence of internal structural parameter x on band gap, but also explains the discrepancy between the previous experimental result and the theoretical prediction. In addition, the electronic structure and density of states reveal that there exist the interactions between B atoms in different cages, and that a small band gap can form around the Fermi level (E_F). The present work plays a leading role in ascertaining the relation between crystal structure and electronic property for the further analysis of its topological properties.

Key words: electronic structure, GGA+U, internal parameter, band gap

中图分类号: (Elasticity)

62.20.D-

71.15.-m (Methods of electronic structure calculations) 31.15.A- (Ab initio calculations) 05.70.-a (Thermodynamics)

王宏斌, 张莉, 段婕. Electronic structure of YbB₆ dependent on onsite Coulomb interaction U and internal parameter of B atom[J]. 中国物理B, 2019, 28(11): 116201-116201.

Hong-Bin Wang(王宏斌), Li Zhang(张莉), Jie Duan(段婕). Electronic structure of YbB₆ dependent on onsite Coulomb interaction U and internal parameter of B atom[J]. Chin. Phys. B, 2019, 28(11): 116201-116201.

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Electronic structure of YbB₆ dependent on onsite Coulomb interaction U and internal parameter of B atom

Electronic structure of YbB₆ dependent on onsite Coulomb interaction U and internal parameter of B atom

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