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

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Veithen, M Gonze, Xavier [UCL] Ghosez, P.

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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2002
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 66, no. 23, p. 235113:1-10 (2002)
Peer reviewed yes
Publisher American Physical Soc (College Pk)
issn 1098-0121
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Veithen, M ; Gonze, Xavier ; Ghosez, P.. Electron localization: Band-by-band decomposition and application to oxides. In: Physical review. B, Condensed matter and materials physics, Vol. 66, no. 23, p. 235113:1-10 (2002)
Permanent URL http://hdl.handle.net/2078.1/41294