The structural,half-metal,magnetic, and mechanical properties of full Heusler alloy CrCoVSb: A first-principles study |
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| Institution: | 1. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang, 110870, China;2. Experimental Teaching Center, Shenyang Normal University, Shenyang, 110034, China;3. College of Physics Science and Technology, Shenyang Normal University, Shenyang, 110034, China;4. Department of Basic Teaching, Shenyang Institute of Science and Technology, Shenyang, 110167, China;5. School of Electric Engineering, Shenyang University of Technology, Shenyang 110870, China;1. Laboratoire d’étude Physico-Chimique des Matériaux(LEPCM), Département de Physique, Faculté desSciences de la Matière, Université de Batna 1, Rue Chahid Boukhlouf, 05000 Batna, Algeria;2. Laboratoire d''Etudes Physique des Matériaux, Département de physique énergétique, Université des Sciences et de Technologie, USTO-MB, BP 1505 El M''naour, Oran, Algeria;3. Département de sciences de la matière, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algeria |
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| 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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