Elastic, optical and thermodynamic properties of the double perovskites Ba$_2$DySbO$_6$: Applications in spintronic devices.

Abstract

In this research, we employed an ab initio calculation approach based on the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT), integrated into the WIEN2k code. By examining in detail the structural, elastic, electronic, magnetic, optical, and thermodynamic characteristics of the double perovskite compound Ba$_2$DySbO$_6$. Firstly, our study focused primarily on magnetic stability. The results presented in this work are in good agreement with the available experimental and theoretical data. Subsequently, we studied the electronic properties in which we calculated the band structure and the density of states. Regarding the magnetic properties of the compound Ba$_2$DySbO$_6$, it was found that the total magnetic moment is mainly due to the magnetic moment of the lanthanide atom. The optical properties, such as the real and imaginary parts of the dielectric function, the refractive index, the extinction coefficient, the reflectivity, the optical conductivity, and the absorption coefficient of the Ba$_2$DySbO$_6$ compound, were calculated for all photon energies. The thermodynamic study of our compound has shown that it is stable at high temperatures. The predictive calculations of the thermal properties of our compound show that it follows the same behavior with temperature variation.