Anomalously large Born effective charges in cubic WO3

被引：44

作者：

Detraux, F

Ghosez, P

Gonze, X

机构：

[1] Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, Place Croix du Sud

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.56.983

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

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页码：983 / 985

页数：3

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