Structural, mechanical, electronic structure and thermoelectric properties of Dirac semimetallic SrIrO3 compound: A first-principles study

Abstract

Structural, mechanical, electronic and thermoelectric properties of the Strontium iridate perovskite SrIrO3 have been examined within the density functional theory based on the full potential-linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. For exchange-correlation potentials, we have used the revised Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBEsol) without and with spin-orbit coupling correction (SOC). The calculated lattice parameters are consistent with the experimental data. In the investigation of the elastic properties of SrIrO3, the obtained elastic constants denote that SrIrO3 is mechanically stable and ductile. The electronic band structure calculations of SrIrO3 indicate that our compound has a semimetallic character. In addition, the study of thermoelectric properties at room temperature, using semi-classical Boltzmann transport theory, reveals that SrIrO3 is n-type material. Our results are compared with previous theoretical and experimental data.