Comprehensive DFT exploration of structural, electronic, magnetic and elastic properties of HfM2 (M = Cr, Mn, and Fe) intermetallic compounds

Abstract

This study comprehensively explores the structural, magnetic, electronic, hyperfine field interactions (HFI), electric field gradient (EFG) and elastic properties of the intermetallics HfM2 (M = Cr, Mn, and Fe) through density functional theory. The inclusion of Hubbard U along with generalized gradient approximation is used to treat the correlation and with the introduction of the spin orbit coupling effect; the relativistic influences of electrons on the physical characteristics of these compounds are also investigated. The stable ground state optimized energies in different magnetic configurations show that HfCr2 is non spin polarized, while HfMn2 and HfFe2 are ferromagnetic in nature. The calculated band profiles and electrical resistivities demonstrate the metallic nature of these intermetallics. The HFI and EFG analysis are also made to examine the charge distribution around the nucleus. The elastic properties demonstrate the mechanical stability, elastic anisotropy and high resistance to compression.