Anomalously large Born effective charges in cubic WO3

Detraux, F;Ghosez, P.;Gonze, Xavier
(1997) Physical review. B, Condensed matter and materials physics — Vol. 56, n° 3, p. 983-985 (2004)

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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 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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Detraux, F., Ghosez, P., & Gonze, X. (1997). Anomalously large Born effective charges in cubic WO3. Physical review. B, Condensed matter and materials physics, 56(3), 983-985. https://doi.org/10.1103/PhysRevB.56.983 (Original work published 2004)