Tunable Magnetism and Half Metallicity in Ti-Doped Heusler Alloy Co2CrAl: First-Principles Calculations

Abstract

Using the first-principles calculations within density functional theory (DFT), we investigated magnetism, electronic structures, and half-metallicity stability of Heusler compound Co2Cr1−xTi x Al. Besides, the origin of the half-metallic energy gap of Co2CrAl is also revealed. With Ti concentration increases, the magnetic moment of the Cr atom linearly increases, while that of Co and Cr atoms linearly decreases The total magnetic moment of Co2Cr1−x Ti x Al agrees with the Slater–Pauling rule very well. The Fermi level shifts from a low energy zone of the minority spin gap to a highenergy zone with increasing Ti concentration x, and it lies in the middle of the gap when x = 0.5. The corresponding doped compound Co2Cr0.5Ti0.5Al therefore possesses the most stable half metallicity.