Temperature dependence of the electronic structure of La2CuO4 in the multielectron LDA plus GTB approach

摘要

The band structure of La2CuO4 in antiferromagnetic and paramagnetic phases is calculated at finite temperatures by the multielectron LDA+GTB method. The temperature dependence of the band spectrum and the spectral weight of Hubbard fermions is caused by a change in the occupation numbers of local multielectron spin-split terms in the antiferromagnetic phase. A decrease in the magnetization of the sublattice with temperature gives rise to new bands near the bottom of the conduction band and the top of the valence band. It is shown that the band gap decreases with increasing temperature, but La2CuO4 remains an insulator in the paramagnetic phase as well. These results are consistent with measurements of the red shift of the absorption edge in La2CuO4 with increasing temperature.