Dergiler / Turkish Journal of Physics / 2006 / Cilt: 30 - Sayı: 4
First Principles Approach to BaTiO3
- Sayfa
- 277–285
- DOI
- —
Özet
We present state of art first-principles study on the static and dynamic properties of BaTiO3, a typical ferroelectric material. Here, structure, equation of state, phase stability, and phase transformations of BaTiO3 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.
Abstract
We present state of art first-principles study on the static and dynamic properties of BaTiO3, a typical ferroelectric material. Here, structure, equation of state, phase stability, and phase transformations of BaTiO3 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.