Novel Prediction Using TB-mBJ of Electronic Properties, Magnetic Exchange Couplings, and Half-Metallicity in CrCaSe Materials

In this study, we have performed investigations on the structural stability, electronic band structures, magnetic exchange couplings, and half-metallic performance of Cr_xCa_{1– x}Se materials using computational methods of density functional theory via GGA-WC, GGA-PBE and, TB-mBJ exchange-correlation potentials. The Cr_xCa_1–xSe compounds are thermodynamically stable and synthesizable owing to their negative formation energies. The structural parameters of Cr_xCa_1–xSe with GGA-WC and GGA-PBE approximations appear to be in excellent concordance compared to the experimental data and recent theoretical calculations. According to GGA-PBE and TB-mBJ calculations, the Cr_xCa_1–xSe compounds revealed integral magnetic moments and a half-metallic behavior with better half-metallic gaps, and spin-polarization of 100%. The Cr_xCa_1–xSe alloys appear to be better materials for use in spintronic devices.