Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide

In this study, we have employed the first-principle methods based on spin-polarized density functional theory to investigate the structural parameters, the electronic structures, and the half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) such as Ba 1 − x Cr x Se at concentrations x = 0.25, 0.5, and 0.75. The exchange and correlation potential is described by the generalized gradient approximation of Wu and Cohen (GGA-WC). The calculated structural parameters of BaSe are in good agreement with theoretical data. Our findings reveal that the p-d exchange coupling is ferromagnetic for Ba 0 . 75 Cr 0 . 25 Se and Ba 0 . 5 Cr 0 . 5 S, but it becomes anti-ferromagnetic for Ba 0 . 25 Cr 0 . 75 S. The electronic structures exhibit that the Ba 1 − x Cr x Se materials for all concentrations are half-metallic ferromagnets with spin polarization of 100% and total magnetic moment per Cr atom of 4 μ B . Therefore, the Ba 1 − x Cr x Se compounds are suitable candidates for possible spintronics applications.