We have evaluated the structural and mechanical stability, electronic structure, total spin magnetic moment, and Curie temperature of LaCoTiIn Equiatomic Quaternary Heusler Alloy (EQHA) using first-principles studies. The Generalized Gradient Approximation (GGA) and GGA+U schemes have been used as exchange-correlation functional for the above calculations. From the ground state calculation, LaCoTiIn EQHA with a Type-III structure in the ferromagnetic (FM) state is found to be stable. The electronic structure of LaCoTiIn EQHA depicts half-metallic behavior which has metallic overlap in the spin up ([Formula: see text] channel and a semiconductor band gap in the other channel. The spin–orbit coupling of LaCoTiIn has a great influence on the band gap of the material. The computed band gap values for the spin down ([Formula: see text] channel are 0.480 eV and 0.606 eV by using the GGA and GGA+U schemes. The total spin magnetic moment is 1 [Formula: see text], according to the Slater–Pauling rule, [Formula: see text] = ([Formula: see text] - 18) [Formula: see text]. These results obtained can be used as a valuable reference for future research, or they will be used to further motivate the experimental synthesis of the corresponding alloy.
Investigation on the Origin of Band Gap in Heusler Alloy Co2MnSi through First-principles Electronic Structure Calculation
