Electron localization : band-by-band decomposition, and application to oxides

Details Electron localization : band-by-band decomposition, and application to oxides Electron localization : band-by-band decomposition, and application to oxides

2002-06-28

arxiv.org/abs/cond-mat/0206580v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.66.235113

Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more complex than the decomposition of the spontaneous polarization (a related concept), because of the interband coupling. We show its interpretation in terms of Wannier functions and clarify the effect of the pseudopotential approximation. We treat the case of different oxides: BaO, $\alpha$-PbO, BaTiO$_3$ and PbTiO$_3$. We also investigate the variation of the localization tensor during the ferroelectric phase transitions of BaTiO$_3$ as well as its relationship with the Born effective charges.

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