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First-principles characterization of the four phases of barium titanate
Ghosez, Philippe; Gonze, X.; Michenaud, J. P.
1999In Ferroelectrics, 220 (1-2), p. 1-15
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Keywords :
barium titanate; atomic positions; electronic structure; first-principles
Abstract :
[en] Using a first-principles approach, the four phases of perovskite barium titanate are studied. We determine the lattice parameter, the bulk modulus and the cohesive energy of the cubic phase; the relaxed atomic positions in the three ferroelectric structures; and the evolution of the electronic properties from one phase to the other. The role of electronic exchange-correlation energy in the stabilization of the different phases is also investigated.
Disciplines :
Physics
Materials science & engineering
Author, co-author :
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Gonze, X.
Michenaud, J. P.
Language :
English
Title :
First-principles characterization of the four phases of barium titanate
Publication date :
1999
Journal title :
Ferroelectrics
ISSN :
0015-0193
Publisher :
Taylor & Francis Ltd
Volume :
220
Issue :
1-2
Pages :
1-15
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 02 December 2009

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