[en] Within density-functional theory, we compute the Born effective charges of tungsten trioxyde in its reference cubic phase (defect-perovskite structure). For the tungsten atom, the effective charge tensor is isotropic, with Z(W)*=+12.51. For the oxygen atoms, the two independent components of the tensor, corresponding, respectively, to a displacement of the atom parallel or perpendicular to the W-O bond, have the values Z(O parallel to)* = -9.13 and Z(O perpendicular to)* = -1.68. Z(W)* and Z(O parallel to)* are anomalously large with respect to the nominal ionic charges (+6 on W and -2 on O), but compatible with the Born effective charges found in related ABO(3)-perovskite compounds.
Disciplines :
Physics
Author, co-author :
Detraux, F.
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Gonze, X.
Language :
English
Title :
Anomalously large Born effective charges in cubic WO3
Publication date :
1997
Journal title :
Physical Review. B, Condensed Matter
ISSN :
0163-1829
eISSN :
1095-3795
Publisher :
American Institute of Physics, New York, United States - New York
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