First-principles characterization of the four phases of barium titanate

Ghosez, Philippe; Gonze, X.; Michenaud, J. P.

doi:10.1080/00150199908007992

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First-principles characterization of the four phases of barium titanate

Ghosez, Philippe; Gonze, X.; Michenaud, J. P.

1999 • In Ferroelectrics, 220 (1-2), p. 1-15

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10.1080/00150199908007992

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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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