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.
ULUDOĞAN, MUSTAFA and ÇAĞIN, TAHİR (2006) "First Principles Approach to BaTiO_3," Turkish Journal of Physics: Vol. 30: No. 4, Article 7. Available at: https://journals.tubitak.gov.tr/physics/vol30/iss4/7