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

• 作 者: Hong-Bin Wang Li Zhang Jie Duan
• 机 构: Xian University of Posts & Telecommunications, Xi’an 710121, China“,”Institute of Atomic and Molecul
• 出 处: 中国物理B（英文版）
• 发表日期: 2019年11期
• 关键词: electronic structure GGA+U internal parameter band gap

Using first-principles calculations in the generalized gradient approximation plus on-site Coulomb interaction (GGA+U) scheme,the effects of inteal 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 inteal 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 (EF).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.