Temperature dependence of the electronic structure of La{sub 2}CuO{sub 4} in the multielectron LDA+GTB approach
- Siberian Branch, Russian Academy of Sciences, Institute of Physics (Russian Federation)
The band structure of La{sub 2}CuO{sub 4} 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 La{sub 2}CuO{sub 4} remains an insulator in the paramagnetic phase as well. These results are consistent with measurements of the red shift of the absorption edge in La{sub 2}CuO{sub 4} with increasing temperature.
- OSTI ID:
- 22472076
- Journal Information:
- Journal of Experimental and Theoretical Physics, Vol. 121, Issue 3; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
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