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

doi:10.1088/1674-1056/ab46a1

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.

Keywords: electronic structure GGA+U internal parameter band gap

Received: 09 July 2019
Revised: 09 September 2019
Accepted manuscript online:

PACS:	62.20.D-	(Elasticity)
	71.15.-m	(Methods of electronic structure calculations)
	31.15.A-	(Ab initio calculations)
	05.70.-a	(Thermodynamics)

Fund: 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).

Corresponding Authors: Hong-Bin Wang
E-mail: wanghongbin2390@163.com

Cite this article:

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 2019 Chin. Phys. B 28 116201

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

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