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Electronic Structure Calculations for YBa 2 Cu 3 O 7 by the Self‐Consistent Crystalline Orbital Method
Author(s) -
Filonov A. B.,
Borisenko V. E.
Publication year - 1991
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221680209
Subject(s) - atomic orbital , consistency (knowledge bases) , electronic structure , representation (politics) , scheme (mathematics) , molecular orbital , materials science , crystallography , condensed matter physics , chemistry , physics , mathematics , quantum mechanics , mathematical analysis , molecule , geometry , electron , politics , political science , law
Results are given of electronic structure simulation for YBa 2 Cu 3 O 7 calculated by the crystalline orbital method. The standard scheme of self‐consistency for charges and configurations is employed. Multiexponential representation for at least Cu3dO2p atomic orbitals with accounting for correct electronic configuration of the atoms entering the system are shown to be used for adequate simulation. A new modified scheme of self‐consistency for this type of materials is proposed.