Reststrahlen band studies in cubic perovskite materials SmXO<sub>3</sub> (X = Al,Co) by computational investigations
A. Afaq, Abu Bakar, Nimra Khan, Anila Asif
Abstract
A theoretical study of SmXO 3 ([Formula: see text], Co) cubic perovskites for vibrational properties and Reststrahlen band is done within the framework of Density Functional Perturbation Theory (DFPT) implemented in Quantum ESPRESSO. The vibrational properties of the Samarium-based perovskites are figured using Martins–Troullier pseudo potentials. The phonon density of states and phonon dispersion curves in first Brillouin zone are computed and discussed in which two optical phonon frequencies, [Formula: see text] and [Formula: see text], are targeted to find Reststrahlen band for these materials. No imaginary frequency was noted, which shows the structural stability of both perovskites in cubic state. Reststrahlen bandgap and Lyddane–Sachs–Teller (LST) relation for these materials are calculated using optical phonon frequencies and applications are specified. Reststrahlen band of both materials is found to exist in the Far Infra-red region (ranging from 0.3 to 6.0 THz) showing that they can be identified by throwing light of Infrared region upon them in geological applications.