First Principles Investigation of Electronic, Optical, and Magnetic Properties of MgYb2X4 (X = S, Se, Te)

Due to ferromagnetic properties and energy storing ability, MgYb2X4 (X = S, Se, Te) spinel compounds are found to be interesting due to their promising usages in spintronic appliances. In the current study, the electronic and magnetic properties of MgYb2X4 (X = S, Se, Te) have been investigated via density functional theory calculations. The optimization procedure is carried out first in order to explore the total ground state energy of the unit cell of the specified compounds by GGA. Furthermore, the lattice parameters obtained for these spinels are in good agreement with experimental values. Modified Becke–Johnson (mBJ) technique has been applied to observe the electronic and magnetic characteristics. The electronic band structure and density of states suggest a half-metallic ferromagnetic structure of the compounds. These compounds have been found to possess a half-metallic gap (gh), showing their tendency for application in spintronic devices. The magnetic moments have also been obtained by calculating magnetic properties, which also confirms their ferromagnetic nature. Some optical characteristics have also been calculated.