Abstract
In this paper, the Co-mixing calculation of the full Heusler alloy Cr2VSb was performed using a first-principles calculation method. The calculations revealed that, after mixing with Co, the Cr2VSb alloy can form a full Heusler alloy that is a half-metallic magnetic material with an equilibrium lattice parameter of 6.059 Å. Furthermore, the results showed that the magnetic properties of this alloy are mainly derived from the contributions of d electrons associated with the Cr, Co, and V atoms. Stress-induced changes in the lattice parameter had a significant influence on the magnetic moment of each atom, but, owing to mutual compensation, the total magnetic moment of the alloy remained unchanged. In terms of mechanical properties, the results revealed that the CrCoVSb alloy is an anisotropic ductile material.
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