Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature  

作　　者：Xiang-bo Zhang Gang Fu Hui-lin Wan 

机构地区：[1]State Key Laboratory for Physical Chemistry of Solid Surfaces [2] Department of Chemistry, College ofChemistry & Chemical Engineering, Xiamen University, Xiamen 361005, China

出　　处：《Chinese Journal of Chemical Physics》2014年第3期274-278,共5页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.21033006, No.21133004, and No.21373167） and the Ministry of Science and Technology （No.2010CB732303）.

摘　　要：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.

关 键 词：PEROVSKITE LACOO3 Density functional theory 

分 类 号：O614.331[理学—无机化学] O641.121[理学—化学]