Reference : Electron localization in lithium niobate

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/2268/31088

Title :	Electron localization in lithium niobate
Language :	English
Author, co-author :	Veithen, M. [ > > ]
	Ghosez, Philippe [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Publication date :	2002
Journal title :	American Institute of Physics
Peer reviewed :	Yes
Audience :	International
ISSN :	0-7354-0079-2
Abstract :	[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.
Target :	Researchers ; Professionals
Permalink :	http://hdl.handle.net/2268/31088

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