1. Mechanical Stability, Electronic, and Magnetic Properties of XZrAs (X = Cr, Mn, V) Half-Heusler Compounds.
- Author
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Mokhtari, H., Boumia, L., Mokhtari, M., Dahmane, F., Mansour, D., and Khenata, R.
- Subjects
MAGNETIC properties ,FERROMAGNETIC materials ,ELASTIC constants ,LATTICE constants ,BAND gaps ,HEUSLER alloys - Abstract
The structural, half-metallic, and elastic characteristics of XZrAs (X = Cr, Mn, and V) half-Heusler compounds were theoretically calculated using the WIEN2k code. For the term of the potential exchange and correlation (XC), we calculated structural, electronic, and magnetic properties using the generalized gradient approximation (GGA). The type 1 arrangement in ferromagnetic (FM) phases is more energetically stable than other type arrangements in all compounds. The spin-up electrons of both XZrAs (X = Cr, Mn) half-Heusler compounds in the type III structure are semiconducting with energy gaps, whereas the spin-dn electrons are metallic. Research has also been done on the VZrAs compound, which exhibits metallic characteristics in both type I and type III structures. XZrAs (X = Cr, Mn, and V) half-Heusler compounds are elastically stable and ductile, according to calculated Cij elastic constants. Finally, at equilibrium lattice constants a = 6.1196 A° for MnZrAs and 6.142 A° for CrZrAs, real half-metal ferromagnetic materials (HMF) were produced from XZrAs (X = Cr, Mn) half-Heusler compounds within 3 µ
B and 2µB , respectively. [ABSTRACT FROM AUTHOR]- Published
- 2023
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