Magneto-Thermal, Mechanical, and Opto-electronic Properties of \(Sr_{2}MWO_{6} (M=V,\;Rh,\;Ru)\): Ab Initio Study

Abstract

Various properties of \(Sr_{2}MWO_{6} (M=V,\;Rh,\;Ru)\) are investigated based on the DFT theory using the full-potential linearized augmented plane wave (FP-LAPW) method. Their magnetic properties show a half metallic bahavior for \(M= V\) and Rh with high magnetic moments. However, for \(Sr_{2}RuWO_{6}\), the bands for up and down spins are symmetric and thus this material is non-magnetic with an energy band gap of \(1.4\;eV\). The presence of Ru and Rh in \(Sr_{2}MWO_{6}\) structure increases the absorption of this material, especially in the visible light range. The elastic constants \(C_{\alpha \beta }\) for all studied compounds were obtained using Elastic1.1 and satisfy the Born stability criterion. This indicates that all the compounds are mechanically stable. Finally, electrical properties were determined using BoltzTraP package leading to interesting aspects. The obtained results are comparable with other perovskite phases. Therefore, these coupled features of the title compounds make them promising material for different applications.