Investigation of the structural, electronic, magnetic, and optical properties of CsXO3 (X = Ge, Sn, Pb) perovskites: A first-principles calculations

Abstract

First-principles method are used to investigate the structural, electronic, magnetic, and optical properties of CsXO3(X = Ge, Sn, Pb) compounds by employing a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory. For calculation of total energy, the exchange-correlation potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA). The lattice constant of all these compounds are well optimized. In both spin channels, the electronic spectra of these compounds shows no band gap and exhibit metallic character, where charge density plots indicate strong ionic bond in Cs-O and covalent bond between X and O. The calculated net magnetic moment of these compounds is approximately 1μB, which shows the ferromagnetic nature. Furthermore, we computed the optical spectra viz., the dielectric function, refractive index, reflectivity, absorption coefficient, and optical conductivity are presented in the range of 0–35 eV, energy.