Hocine Bahloul, A. Mokaddem, B. Doumi
Nov 19, 2018
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Journal
Journal of Superconductivity and Novel Magnetism
Abstract
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 Ba1 − xCrxSe 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 Ba0.75Cr0.25Se and Ba0.5Cr0.5S, but it becomes anti-ferromagnetic for Ba0.25Cr0.75S. The electronic structures exhibit that the Ba1 − xCrxSe materials for all concentrations are half-metallic ferromagnets with spin polarization of 100% and total magnetic moment per Cr atom of 4 μB. Therefore, the Ba1 − xCrxSe compounds are suitable candidates for possible spintronics applications.