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 µ B /f.u. and 1.99 µ B /f.u. respectively at equilibrium lattice constant a = 6.142˚A, and 6.1196 for CrZrAs and MnZrAs respectively
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
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.