Reference : Electron localization in lithium niobate
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Electron localization in lithium niobate
Veithen, M. [> >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
AIP Conference Proceedings
American Institute of Physics
Yes (verified by ORBi)
New York
Fundamental Physics of ferroelectrics 2002
from 03-02-2002 to 06-02-2002
[en] Using a plane-wave pseudopotential approach to density functional theory, we investigate the
degree of electron localization in lithium niobate. We pay a particular attention to its variation
during the phase transition and to the relationship with the electronic structure and the Born effective charges in this material. A band-by-band decomposition allows us to focus on the different bands composing the energy spectrum of this compound. At variance with previous calculations based on finite differences, the localization tensor has been obtained using linear-response techniques.
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