Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study

Abstract Structural, half-metallic, magneto-optic, and thermoelectric properties of CrTiZ (Z = As, P) half-Heusleres compounds are investigated based on density functional theory. These have mechanical stability in the ferromagnetic state with a high bulk modulus. They often half-metallic large integer magnetic moment very attractive spintronics, magneto-optics applications. The moments CrTiAs CrTiP were 2.9865 μ B 3.00 , respectively, which attributed to their phase. Additionally, positive sign phonon branches indicates dynamic these compounds. Applying both GGA mBJ approximations, exhibited nature by 100% spin polarization. Kerr angle obtained from magneto-optic results demonstrated high-intense peak for visible edge negative sign. Eventually, figure merit value above room temperature was found holes charge carriers.