Theoretical study on the physical properties of synthesized SrMO3 (M = Hf and Pt) oxide perovskites using DFT

Abstract

We investigated the physical behavior of SrMO₃ (M = Hf and Pt) compounds, which are strontium-based oxide perovskites. We utilized the WIEN2k software to simulate and investigate their physical properties. The structural stability of SrHfO₃ and SrPtO₃ was verified using the Birch–Murnaghan equation of states for optimization. We also checked the elastic stability through the computation of elastic constants using the IRelast software. Our results indicate the stability of these compounds and showed their anisotropic, ductility, scratch-resistive, and plastic strain-resistant characteristics. Using the TB-mBJ potential approach, we determined that SrHfO₃ is an insulator, whereas SrPtO₃ is a metal in nature. The density of states computations was used to find the band structure as well as the contribution of different electronic states. Optical property research was conducted using the band gap energies of these substances. Our findings suggest that these crystals have low energy absorption and reflectivity of up to 65%, making them suitable for use in high-frequency UV devices. Specifically, SrHfO₃ is more transparent before the energy point 2.80 eV, while the compound SrPtO₃ after 6.50 eV to 12.0 eV and SrHfO₃ from 12.0 and 14.0 eV. This study represents the first DFT-based investigation of these discussed crystals according to the best of our knowledge.