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

• Published in: Condensed Matter Physics
• Main Authors: M. Mokhtari, F. Dahmane, G. Benabdellah, L. Zekri, S. Benalia, N. Zekri
• Format: Article
• Language: English
• Published: Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine 2018-12-01
• Subjects: first-principles calculations; half-Heusler alloys; structural properties; magnetic properties
• Online Access: https://doi.org/10.5488/CMP.21.43705
• ISSN: 1607-324X; 2224-9079

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 1μ_B and 2μ_B in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.