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