Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X \(=\) Fe, Ni, and Co) half-Heusler compounds

The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X \(=\) Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is foun...

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Published inarXiv.org
Main Authors Mokhtari, M, Dahmane, F, Benabdellah, G, Zekri, L, Benalia, S, Zekri, N
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 20.12.2018
Subjects
Accuracy
Approximation
Cobalt
Density functional theory
Iron
Magnetic moments
Magnetic properties
Magnetism
Mathematical analysis
Nickel compounds
Structural stability
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Summary:The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X \(=\) Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X \(=\) Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of \(1\mu_\text{B}\) and \(2\mu_\text{B}\) in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.
ISSN:2331-8422
DOI:10.48550/arxiv.1812.08559