Structural and response properties of all BaTiO3 phases from density functional theory using the projector-augmented-wave methods

Computational Materials Science（2016）

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摘要

•First-principles calculation of BaTiO3 is compared using different PAW library.•Properties of all phases of bulk BaTiO3 using different XC functionals computed.•GGA produces more accurate structural properties than LDA.•JTH potential produces higher Born effective charges than GBRV potential.•Phonon calculation results using LDA sufficiently close to experimental data.

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关键词

Density functional theory,Perovskite,Structural,Response,Polarization,Phonon symmetry

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