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Turkish Journal of Physics

Abstract

We present state of art first-principles study on the static and dynamic properties of BaTiO_3, a typical ferroelectric material. Here, structure, equation of state, phase stability, and phase transformations of BaTiO_3 studied in Generalized Gradient Approximation. Furthermore, properties such as, Born effective charges, optical dielectric constant and phonon spectra are calculated from Density Functional Perturbation Theory.

DOI

-

First Page

277

Last Page

285

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