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 t...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.展开更多
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）.
文摘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.
