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

Amjad Ali Pasha; Musawer Iqbal; Hukam Khan; Mohammad Sohail; Nasir Rahman; Rajwali Khan; Abid Ali Khan; Omar H Alsalmi; Dilsora Abduvalieva; Atef El Jery; Mouataz Adrdery

doi:10.1039/d3ra05059a

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

RSC Adv. 2023 Sep 1;13(37):26134-26143. doi: 10.1039/d3ra05059a. eCollection 2023 Aug 29.

Authors

Affiliations

¹ Faculty of Engineering, Aerospace Engineering Department, King Abdulaziz University P.O. Box 80204 Jeddah-21589 Saudi Arabia.
² Department of Physics, University of Lakki Marwat Lakki Marwat 28420 Khyber Pakhtunkhwa Pakistan msohail@ulm.edu.pk.
³ Department of Chemical Sciences, University of Lakki Marwat Lakki Marwat 28420 Khyber Pakhtunkhwa Pakistan.
⁴ Physics Department, Faculty of Applied Science, Umm AL-Qura University Makkah 24382 Saudi Arabia.
⁵ Doctor of Philosophy in Pedagogical Sciences, Tashkent State Pedagogical University Bunyodkor Avenue, 27 Tashkent 100070 Uzbekistan.
⁶ Department of Chemical Engineering, College of Engineering, King Khalid University Abha 61411 Saudi Arabia.

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.