A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

Abstract

Here, we have performed a schematic study on the structural elastic, thermodynamic, electronic and optical properties of the cubic structure of Lutetium aluminate perovskite (LuAlO3) using first-principles density functional theory (DFT). Our calculations show that the obtained result for lattice parameter are in nice agreement with the experimental measurement. Our results of elastic properties show that the title compound in its cubic structure is elastically stable, isotropic and of brittle nature. Also, the analysis of Poisson's ratio shows that the title compound is mainly dominated by covalent bonding. Similarly, profile analysis of the predicted density of states, as well as electronic band structure, endorse it an indirect bandgap insulator similar to experiment measurement. Moreover, the obtained band gap energy value evaluated from the imaginary part of the dielectric is also in good agreement with the predicted bandgap energy from the electronic band structure. Hence, our results of optical parameters and the wide-bandgap nature of the compound make it appropriate for the high-frequency UV device applications.