Electronic properties of HfXY intermetallic compounds (X = Si, Ge; Y = S, Se, Te)

Abstract

The electric field gradient (efg) parameters were calculated for the ternary system HfXY (X = Si, Ge; Y = S, Se, Te), using the full-potential linear augmented plane wave (LAPW) method applying the generalized gradient approximation (GGA). The major contribution to the efg value in these compounds comes from the p-p contribution next to the probe nucleus. The intermetallic compounds HfXY (X = Si, Ge; Y = S, Se, Te) show similar electronic properties. This similarity can be attributed to the resemblance of the crystallographic structure and the alike electronic structure of the X and Y ligand atoms, having two and four p-electrons in the external orbital, respectively.