Anomalously large Born effective charges in cubic

F. Detraux, Ph Ghosez, X. Gonze

Research output: Contribution to journalArticlepeer-review

41 Citations (Scopus)

Abstract

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 (Formula presented). 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 (Formula presented) and (Formula presented). (Formula presented) and (Formula presented) are anomalously large with respect to the nominal ionic charges (Formula presented) on W and (Formula presented) on O), but compatible with the Born effective charges found in related ABO(Formula presented)-perovskite compounds.

Original languageEnglish
Pages (from-to)983-985
Number of pages3
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number3
DOIs
Publication statusPublished - 1997
Externally publishedYes

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