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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2018-12-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.21.43705 |
| 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 1μ_B and 2μ_B in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices. |
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| ISSN: | 1607-324X 2224-9079 |