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

[en] 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, BaTiO3, and PbTiO3. We also investigate the variation of the localization tensor during the ferroelectric phase transitions of BaTiO3 as well as its relationship with the Born effective charges.

Disciplines :

Physics

Author, co-author :

Veithen, M.

Gonze, X.

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

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

Publication date :

2002

Journal title :

Physical Review. B, Condensed Matter and Materials Physics

ISSN :

1098-0121

eISSN :

1550-235X

Publisher :

American Physical Society, Woodbury, United States - New York

Volume :

Pages :

235113

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 02 December 2009

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