Variation of the physical properties of four transition metal oxides SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure: An ab initio study

TL;DR

This study uses ab initio calculations to analyze how pressure affects the structural, elastic, and optical properties of four SrTMO3 transition metal oxides, providing insights into their behavior under different conditions.

Contribution

It presents a comprehensive first-principles analysis of structural, elastic, and optical properties of SrTMO3 oxides under pressure, which is novel for these materials.

Findings

Lattice parameters agree with experimental data.

Elastic properties vary with pressure.

Optical properties characterized at zero pressure.

Abstract

Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is observed that the calculated lattice parameters are in good agreement with the available experimental result and previous theoretical results.