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

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.