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First-principles characterization of the four phases of barium titanate

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Ghosez, P. Gonze, Xavier [UCL] Michenaud, Jean-Pierre [UCL]

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.

Document type Article de périodique (Journal article) – Article de recherche
Publication date 1999
Language Anglais
Journal information "Ferroelectrics" - Vol. 220, no. 1-2, p. 1-15 (1999)
Peer reviewed yes
Publisher Gordon Breach Sci Publ Ltd (Reading)
issn 0015-0193
e-issn 1563-5112
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Keywords barium titanate ; atomic positions ; electronic structure ; first-principles
Links
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Bibliographic reference Ghosez, P. ; Gonze, Xavier ; Michenaud, Jean-Pierre. First-principles characterization of the four phases of barium titanate. In: Ferroelectrics, Vol. 220, no. 1-2, p. 1-15 (1999)
Permanent URL http://hdl.handle.net/2078.1/44477