Structural, magnetic, electronic, optical and mechanical properties of actinide perovskite oxides XAnO [X = Cs, Ba; An = Np, Np]: GGA, GGA+U and GGA+U+mBJ investigations.

First-principles density functional theory (DFT)-based calculations were performed to investigate the structural, magnetic, electronic, optical and mechanical properties of two actinide perovskite oxides XAnO, where [X = Cs, Ba; An = Np, Np]. Wien2k software is utilized with GGA, GGA + U and GGA + U + mBJ potentials. The unit cell volumes for cubic (Pm-3m) structure of XAnO are optimized to achieve the ground state energy and equilibrium parameters.