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Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature
Xiang-bo Zhang1,2, Gang Fu*1,2, Hui-lin Wan*1,2
1.State Key Laboratory for Physical Chemistry of Solid Surfaces;2.Department of Chemistry, College of Chemistry & Chemical Engineering, Xiamen University, Xiamen 361005, China
Abstract:
The electronic structure of the perovskite LaCoO3 at room temperature structure (293 K) was calculated by using PBE, PBE+U and HSE. Different spin configurations have been considered. Our calculations showed that the choice of the Hubbard U parameter in DFT+U and mixing factor α in HSE significantly influenced the band gap as well as relative energies. For the spin exited states, the optimal value for U and α were 3.0 eV and 0.05, respectively. Our calculation also emphasized that when U≥5.0 eV, PBE+U would lead to unreasonable electronic structure and energy order.
Key words:  Perovskite, LaCoO3, Density functional theory
FundProject:
室温下LaCoO3电子结构的密度泛函研究
张享波,傅钢*,万惠霖*
厦门大学固体表面物理化学国家重点实验室,化学化工学院化学系,厦门 361005
摘要:
钙钛矿,LaCoO3,密度泛函
关键词:  用一系列密度泛函方法(如PBE、PBE+U和HSE)对LaCoO3 在室温(293 K)构型下的各种可能自旋态的电子性质进行了系统探讨. 研究表明对于这种强相关体系,当U=3.0 eV (PBE+U) 和α=0.05 (HSE) 时,可得到较合理自旋激发态的带隙和相对能量. 当U≥5.0 eV时,PBE+U方法将导致不合理的价带结构和错误的相对能量.
DOI:10.1063/1674-0068/27/03/274-278
分类号: