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Charge distribution and electric field gradients in YBa 2 Cu 3 O 7 by band structure calculations
Author(s) -
Schwarz Karlheinz,
Blaha Peter,
AmbroschDraxl Claudia
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382434
Subject(s) - symmetry (geometry) , anisotropy , condensed matter physics , electric field , chemistry , charge density , local density approximation , electron , electric field gradient , field (mathematics) , electronic structure , atomic physics , physics , quantum mechanics , mathematics , geometry , pure mathematics
Abstract From calculations using the full potential linearized augmented plane wave ( LAPW ) method, in which exchange and correlation effects are treated by the local density approximation ( LDA ), the electric field gradients ( EFG s) of YBa 2 Cu 3 O 7 are obtained on a first principles basis. The EFG s are computed at all atomic positions and a comparison with experimental values (magnitude and corresponding anisotropies) shows good agreement for Ba, Cu(1), and all oxygen positions while at Cu(2) the computed EFG agrees in symmetry but has only half the experimental value. However, the theoretical EFG would agree with the experimental value if only 0.07 electrons are transferred from d x 2 –y 2to d z 2symmetry.