Ab-initio Investigation of AGeO3 (A = Mg, Cd) Perovskites: Structural, Elastic, and Optoelectronic Properties

Abstract Herein, we investigated the physical properties of AGeO₃ (A = Mg, Cd) using the WIEN2k package within the framework of density functional theory. The structural analysis indicated their stability confirming that these perovskites crystalize in the cubic crystal structure with space group pm-3m (#221). Employing the Poisson’s ratio and Pugh criterion, it was noticed that CdGeO₃ exhibits ductile behavior, while MgGeO₃ is brittle. The electronic properties were assessed through the computation of band profiles and the density of states. Our mBJ calculations unveiled the semiconducting nature with indirect bandgaps (M– Γ) of 3.2 and 2.3 eV for MGeO₃ and CdGeO₃, respectively. Furthermore, the outcomes concerning the total and partial density of states validated the degree of electrons localization within specific bands. The optical behavior of title compounds was investigated through the computation of complex dielectric function, absorption coefficient, extinction coefficient, refractive index, optical conductivity, reflectivity, and the energy loss function for the energy spectrum spanning from 0 to 40 eV. Our findings indicate the encouraging prospects of studied compounds for use in optoelectronic devices.