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

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.

Automated summary

The structural, elastic, anisotropic, and lattice dynamical properties of cubic perovskite compounds XInO3 (X = K, Rb, and Cs) were investigated using first-principles calculations. The electronic band structures and state densities revealed that the materials exhibited half-metallicity properties. The presence of O p-d states near the Fermi level contributed to the observed half-metallic behavior. In addition, polycrystalline properties such as bulk, Young, and shear moduli, as well as Pugh and Poisson ratios, were determined. The compounds showed ductility behavior due to these characteristics. This study sheds light on future works as it is the first investigation of XInO3 (X = K, Rb, and Cs) compounds.