Density Functional Theory Investigation of Electronic Structure and Phonon Dispersions of New Perovskite ZrTi (Pbo3)2 Materials

Abstract

Using Density functional theory (DFT) within the local-density approximation (LDA), the electronic structure as well as phonon dispersion relations of the new Perovskite ZrTi (PbO3)2 Materials at T = 0 have been studied. The result shows that Perovskite ZrTi (PbO3)2 has a stable cubic Pm3m phase, from the electronic properties studies it has been found that the material is direct band gap with the gap of about 1.8 eV, the soft dispersions at the phonon branch spreading from the X to R points of the cubic Brillouin zone is also observed. This soft branch persists up to high pressures.