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Title: Temperature dependence of the electronic structure of La{sub 2}CuO{sub 4} in the multielectron LDA+GTB approach

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.
Authors:
;  [1]
  1. Siberian Branch, Russian Academy of Sciences, Institute of Physics (Russian Federation)
Publication Date:
OSTI Identifier:
22472076
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 121; Journal Issue: 3; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION; ANTIFERROMAGNETIC MATERIALS; ANTIFERROMAGNETISM; CUPRATES; ELECTRONIC STRUCTURE; FERMIONS; LANTHANUM COMPOUNDS; MAGNETIZATION; PARAMAGNETISM; RED SHIFT; SPIN; TEMPERATURE DEPENDENCE; VALENCE