Abstract
In this work, we have performed a comprehensive investigation of the structural, electronic magnetic, mechanical and thermal properties of the compounds SrFeO3 and SrMnO3 under pressure using density functional theory. In structural and mechanical properties, we have found that compounds are stable in the cubic phase by performing stability tests of tolerance factor and mechanical stability criteria, respectively. The bulk modulus, shear modulus and young modulus are observed to increase with pressure, and this illustrates that compounds become more stiff and rigid. The internal strain factor is also observed to decrease with an increase in pressure which is the key parameter in explaining bond bending or bond stretching ability in the material. In electronic properties, we have investigated the electronic band gap and density of states of the compounds in detail. While in magnetic properties, ferromagnetic nature of the compounds is observed throughout the pressure range. The majority of bonds in the studied compounds are ionic according to Cauchy criteria. The superplastic deformation is also calculated using elastic constants which illustrates materials resistance to occur plastic deformation at high pressure in the cubic phase. Our calculated results at 50 GPa are not discussed previously in theoretical or experimental findings. All calculated results at ambient conditions have matched well with available theoretical and experimental results. Our results have indicated all studied compounds as half-metallic in nature which increases the chances of materials to be used in spintronic devices.