Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features

Details Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features

1994-12-02

arxiv.org/abs/mtrl-th/9412001v1

Physics

Condensed Matter

Materials Science

13 pages

Scientific paper

10.1103/PhysRevB.51.6765

The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the partial covalent character of the chemical bond. A band by band decomposition confirms that orbital hybridization is not restricted to Ti and O atoms but also involves Ba which appears more covalent than generally assumed. Our calculations reveal a strong dependence of the effective charges on the atomic positions contrasting with a relative insensitivity on isotropic volume changes.

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