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28 March 2024
 
  » arxiv » 1812.8559

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Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X $=$ Fe, Ni, and Co) half-Heusler compounds
M. Mokhtari ; F. Dahmane ; G. Benabdellah ; L. Zekri ; S. Benalia ; N. Zekri ;
Date 20 Dec 2018
AbstractThe 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 $1mu_ ext{B}$ and $2mu_ ext{B}$ in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.
Source arXiv, 1812.8559
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