First-principles characterization of the four phases of barium titanate
作者： Ph. Ghosez , X. Gonze , J. -P. Michenaud
DOI: 10.1080/00150199908007992
关键词:
摘要: Using a first-principles approach, the four phases of perovskite barium titanate are studied. We determine lattice parameter, bulk modulus and cohesive energy cubic phase; relaxed atomic positions in three ferroelectric structures; evolution electronic properties from one phase to other. The role exchange-correlation stabilization different is also investigated.
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