Abstract
Ab initio calculations of structural, electronic and magnetic properties of full-Heuslers Co2MnAl, Co2MnGe and Co2MnSn, were accomplished successfully alloys by full-potential linearized augmented planewave (FP-LAPW) of density of state (DFT). By applying the generalized gradient Approximation (GGA)- Perdew-Burke-Ernzerhof (PBE) and modified Becke-Johnson (mBJ), we found that structural optimizations confirm the stability of this Heusler in Fm3¯m phase. Volume optimization in ferromagnetic and non-magnetic phases for the AlCu2Mn-type (L21) structure was done to predict the stable ground state configuration. Half-metallic character is observed via density of state calculations and band structure analysis and together with spin magnetic moments. Band gap of our system has been deduced by two methods. The obtained results are comparable with other theoretical and experimental results.
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