First-Principles Simulation of Ferromagnetic CdHo2Y4 (Y = S, Se) Spinels for Energy Storage Applications

Abstract

To explore the basis of the ferromagnetic semiconducting nature of the materials, CdHo2Y4 (Y = S, Se), full potentials approximations have been applied to calculate the elastic, optical, and transport properties. We employ the generalized gradient approximation (PBEsol) for examining the structural and elastic properties of these compounds, while the modified Becke-Johnson (mBJ) functional is employed for obtaining a better accord of the electronic and thermoelectric properties with experimental observations. The evaluated values of elastic constants and their related elements have been used to reveal the brittle nature of the analyzed material. The knowledge of band structures and density of states (DOS) escorted to findings that the stability of ferromagnetic states of the analyzed materials is the consequence of exchange splitting of Ho cation existing in the lattice, which is p-d hybridization. The contribution of magnetic moment, spin and charge among the impurity cations and host anions distinctly stipulates the exchange splitting of bands. The thermal coefficients possess requisite significance to inspect the material’s thermal stability in extenuated range temperature. In addition, the dielectric complex function completely describes the optical behavior of the material.