[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.
Disciplines :
Physics
Author, co-author :
Veithen, M.
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Electron localization in lithium niobate
Publication date :
2002
Event name :
Fundamental Physics of ferroelectrics 2002
Event date :
from 03-02-2002 to 06-02-2002
Audience :
International
Journal title :
AIP Conference Proceedings
ISSN :
0094-243X
eISSN :
1551-7616
Publisher :
American Institute of Physics, New York, United States - New York
