Structural, electronic, half –metallic ferromagnetic and optical properties of cubic MAlO3 (M=Ce, Pr) perovskites: A DFT study

Abstract

The first principles calculation is implemented to predict the phase stability, optical activities and magneto-electronic characteristics of cubic MAlO3 (M = Ce, Pr) perovskites. The optimized structural parameters authenticate the stability of the ferromagnetic state, and also it is confirmed by enthalpy of formation (ΔHf). Stability of MAlO3 compounds is verified with the help of tolerance factor (τ) in the cubic phase. The density of states (DOS) and spin polarized band structure (BS) elucidate the ferromagnetic half metallic (HM) type of MAlO3 compounds, with Ce/Pr-f states play a major role. The calculated value of magnetic moment increases from cubic CeAlO3 (1 μB) to PrAlO3 (2 μB), and Ce and Pr atoms enormously contribute in magnetization. Moreover, various optical parameters such adsorption coefficient, dielectric constants, reflectivity, optical conductivity and refractive indexare also studied. The outcomes recommend that these perovskites might be suitable candidates for optical and spintronic devices.