Structural stability, electronic and elastic properties of cubic RbTaO_3 perovskite oxide

摘要

The structural, electronic and elastic properties of RbTaO_3 compound have been investigated using density functional theory (DFT) with the help of full-potential linearzed augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) is used for exchange correlation effect. The GGA results show that the present compound crystallizes in ABO_3-type cubic perovskite structure. The electronic structure presents the indirect band gap nature of RbTaO_3. We also report second order elastic constants (SOEC), moduli of elasticity, Pugh ratio, Poisson's ratio and elastic anisotropy of present compound. No other experimental or theoretical data of structural, electronic and elastic properties are available on present compound, so the information shared here is first and new.