Reference : Electron localization in lithium niobate
Scientific congresses and symposiums : Paper published in a journal
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/31088
Electron localization in lithium niobate
English
Veithen, M. [> >]
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
2002
AIP Conference Proceedings
American Institute of Physics
626
208
Yes (verified by ORBi)
International
0094-243X
1551-7616
New York
NY
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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http://hdl.handle.net/2268/31088

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