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 found th...

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Bibliographic Details
Published in:Condensed matter physics 2018-01, Vol.21 (4), p.43705
Main Authors: Mokhtari, M, Dahmane, F, Benabdellah, G, Zekri, L, Benalia, S, Zekri, N
Format: Article
Language:English
Subjects:
Accuracy
Approximation
Cobalt
Density functional theory
first-principles calculations
half-Heusler alloys
Iron
Magnetic moments
Magnetic properties
Magnetism
Mathematical analysis
Nickel compounds
structural properties
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 1μB and 2μB in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.
ISSN:1607-324X
2224-9079
DOI:10.5488/CMP.21.43705