Electronic properties of Hf₂X intermetallic compounds (X =Al, Si, Ni, Ga and Ge)

Abstract

The electric field gradient (EFG) parameters were calculated for the binary system Hf₂X (X =Al, Si, Ni, Ga and Ge), using the full-potential linear augmented plane wave method, applying the generalized gradient approximation. The major contribution to the EFG value in these compounds comes from the p-p contribution next to the probe nucleus. The only other significant contribution is a d-d contribution to the nickel site in Hf₂Ni, arises from the broad spatial distribution of the nickel 3d electrons. The similarity in the electronic properties of the Hf2X compounds, with the exception of Hf₂Ni, can be attributed to the resemblance of the crystallographic structure and the alike electronic structure of the X-ligand atom, having one or two p-electrons in the external orbital with close shells below.