Investigating the structural, electronic, magnetic, thermodynamic, and optical properties of rare earth-based halide perovskites CsMCl3 (M = U, Np, Pu)

Abstract

Abstract A detailed study of the physical properties of caesium-based halide perovskites, specifically CsUCl3, CsNpCl3, and CsPuCl3, by full-potential linearized augmented plane wave method has been performed. The stability of the compounds is ensured after energy optimization in two different phases, viz. ferromagnetic and non–magnetic, wherefrom we concluded these perovskites are energetically more stable in the ferromagnetic phase. By adopting the optimized lattice constant, we have determined different electronic, magnetic, thermodynamic, optical, and transport properties. The GGA+ mBJ approximation predicts the half-metallic character of these compounds. The M-sited atom is the foremost contributor to the ferromagnetic nature of these compounds. We have also calculated thermodynamic parameters like thermal expansion, Gruneisen parameter, specific heat capacity, and Debye temperature by employing the quasi-harmonic Debye model. Further optical properties of the compounds are examined in terms of dielectric constant, absorption coefficient, and refractive index. The obtained results from the study signify that these materials are apt for electro-optic and spintronics devices.