Ab initio study of fundamental properties of XInO3 (X = K, Rb, Cs) perovskites

Abstract

The structural, elastic, anisotropic, and lattice dynamical properties of cubic perovskite compounds XInO3 (X = K, Rb, and Cs) are investigated using first-principles calculations. Electronic band structures and state densities revealed that the electronic nature of the studied materials exhibited half-metallicity properties. The existence of O p-d states close to the Fermi level contributes to the half-metallic properties. Moreover, polycrystalline properties, such as bulk, Young, and shear moduli and Pugh and Poisson ratios, have been determined. As a result of these characteristics, the compounds under consideration exhibited ductility behavior. As far as is known, since this is the first study of XInO3 (X = K, Rb, and Cs) compounds, this work sheds light on future works.