Abstract
The full potential linearized augmented plane waves (FP- LAPW) approach is used to investigate the structural, electronic, and magnetic properties of full-Heusler alloys X2CrAl (X = Co and Mn) and their quaternary compounds MnCoCrAl and CoMnCrAl. The density of states (DOS) of Co2CrAl, Mn2CrAl, and related quaternary compounds reveal the existence of energy band gaps with half-metallic behavior based on GGA and mBJ exchange–correlation potential.All full-Heusler materials and their quaternary compounds have total magnetic moments that agree well with the Slater Pauling rule. Mechanical properties of these compounds are also researched, including bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Pugh's ratios, and all studied compounds display mechanical stability under the mechanical stability criterion. Our findings provide experimental researchers with suggestions for synthesizing promising materials for future spintronic applications.
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