Mechanical stability, electronic and magnetic properties of XZrAs (X=Cr,Mn,V) half Heusler compounds

Abstract The WIEN2k code was used to perform theoretical calculations on the structural, half-metallic, and elastic properties of XZrAs (X = Cr, Mn, and V) half-Heusler compounds. For the term of the potential exchange and correlation (XC), we calculated structural, electronic, and magnetic properties using the generalized gradient approximation. In all compounds, the type 1 in the ferromagnetic (FM) phases is more energetically stable than other type arrangement. 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-down electrons are metallic. VZrAs compounds have also been studied, but they have metallic properties 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, XZrAs (X = Cr, Mn) half-Heusler compounds were obtained true half-metal ferromagnetic materials (HMF) within 2.99 µB/f.u. and 1.99 µB/f.u. respectively at equilibrium lattice constant a = 6.142˚A, and 6.1196 for CrZrAs and MnZrAs respectively