A DFT Study of Structural, Magnetic, Elastic and Optoelectronic Properties of Lanthanide Based XAlO3(X=Nd, Gd) Compounds

Abstract Full potential linearized augmented plan wave (FP-LAPW) method based on density functional theory (DFT) is employed to investigate the structural, optoelectronic, elastic and magnetic properties of cubic XAlO3 (X=Nd, Gd) perovskites. The optimized unit cells have been used to expose the thermodynamic stability in the ferromagnetic ground state, which is further verified in terms of enthalpy of formation (ΔHf) and cohesive energy.The spin polarized band structure and density of states illustrate that NdAlO3 perovskite has a half metallic character, and GdAlO3 has a semiconductor nature. The bulk modulus, elastic constants, Poisson’s ratio, shear modulus, anisotropy and Young’s modulus are also determined. The calculated magnetic moments of cubic NdAlO3 and GdAlO3are 3 μB and 7 μB, respectively and the magnetization is largely originated from Nd and Gd atoms. Furthermore, the optical parameters like reflectivity, optical conductivity, dielectric constants, absorption coefficient and refractive index are also investigated. The results suggest that these compoundscould be promising materials for spintronic and optoelectronic devices.