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Atomic charges in RBa 2 Cu 3 O 7 superconductor lattices. Electronic structure of the copper atoms
Author(s) -
Masterov V. F.,
Seregin P. P.,
Nasredinov F. S.,
Seregin N. P.,
Sagatov M. A.
Publication year - 1996
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.2221960103
Subject(s) - electric field gradient , valence (chemistry) , copper , superconductivity , crystal structure , lattice (music) , electronic structure , crystallography , chemistry , mössbauer spectroscopy , condensed matter physics , atomic physics , physics , quadrupole , organic chemistry , acoustics
The effective atomic charges for all sites of the RBa 2 Cu 3 O 7 lattices have been found using our Mössbauer data withthe 67 Cu( 67 Zn), 133 Ba( 133 Cs), 155 Eu( 155 Gd) isotopes, our calculations of the lattice electric field gradient (EFG) at the lattice sites, as well as the 17 O NMR data available in literature. The charges show holes placed in the chain oxygen sublattice mainly. The Cu 2+ Sternheimer factor has been estimated and the Cu 2+ valence EFG in YBa 2 Cu 3 7 has been found. The z‐axes of the total, lattice, and valence EFG tensors for Cu(2) coincide with the crystal axis c. For Cu(1) they coincide with the axes b, a, and a, respectively.