Variation of the Physical Properties of Four Transition Metal Oxides SrTMO₃ (TM = Rh, Ti, Mo, Zr) Under Pressure: An Ab Initio Study

Abstract

Using first principles calculations, we have studied the structural and elastic properties of SrTMO 3 (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. From the static finite strain method, the independent elastic constants and their pressure dependence are calculated. The effect of pressures, up to 60 GPa, on the lattice parameters, bulk modulus B, Shear modulus G, B/G, Poisson's ratio ν, anisotropy factor A are also investigated. This is the first theoretical prediction of the elastic and optical properties of SrTMO 3 compounds under pressure. All these calculations have been carried out using the CASTEP computer code.

Electrochemically Engineered Lanthanum Nickelate as a Promising Transparent Hole-Transport Layer for Bulk Heterojunction Polymer Solar Cells: An Experimental and DFT Study

“…The reflectivity ( R (ω)) is defined as the ratio of the energy of a reflected wave to the energy of the incident wave . The reflectance behavior of photons at the surface of the studied material is depicted in Figure b.…”

“…The reflectivity (R(ω)) is defined as the ratio of the energy of a reflected wave to the energy of the incident wave. 68 The reflectance behavior of photons at the surface of the studied material is depicted in Figure 11b. As can be seen, the static value of reflectivity at zero energy R(0) decreased for higher energies.…”

Structural, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

“…The computed bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropic factor are listed in Table 3 along with the theoretical results [ 14 , 38 ]. The bulk modulus and shear modulus can be used to measure the material hardness [ 39 ].…”

“…In 2016 and 2017, Ali and Rahaman [ 13 , 14 ] used the pseudo potential method integrated in CASTEP code [ 15 ] to study the structural, elastic, electronic and optical properties of SrTMO 3 (TM = Rh, Mo, Ti, Zr, V) compounds of cubic perovskite. They predicted that SrTiO 3 , SrZrO 3 and SrVO 3 have a brittle nature, while SrMoO 3 and SrRhO 3 have a ductile nature.…”