[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
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