Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO3 (X = Rb, Cs) oxide perovskites employing density functional theory

Abstract

Abstract The structural, electrical, optical, and elastic characteristics of Strontium-based oxide perovskites, specifically RbSrO3 and CsSrO3, have been meticulously examined using the Wien2k package inside the density functional theory (DFT) framework. Our structural analysis has confirmed the stability of these compounds, indicating that they adopt a cubic crystal structure belonging to the pm-3m (#221) space group. Moving on to their electrical characteristics, band shape, and state density have been calculated, which collectively point to the metallic characteristics of both RbSrO3 and CsSrO3. Additionally, delving into the elastic properties of these materials, considering elastic constants, bulk modulus, anisotropy factor, Poisson’s ratio, Pugh’s ratio. Pugh’s ratio, in particular, sheds light on the ductile character of these optoelectronic compounds, while the ionic character is resolved through the evaluation of the Cauchy pressure. Furthermore, the optical properties have been investigated, covering several factors, including the refractive index, dielectric function, absorption coefficient, reflectivity, and optical conductivity within an energy range spanning from 0 eV to 15 eV. Our comprehensive analysis of these compounds reveals their potential as promising candidates for optoelectronic devices, showcasing their diverse and favorable properties in this regard.