The electronic and thermoelectric properties of a d2/d0 type tetragonal half-Heusler compound, HfSiSb: a FP-LAPW method

Abstract

We present an implementation of the full-potential linearized augmented plane-wave method for carrying out ab initio calculations of the electronic and thermoelectric properties of d2/d0 type HfSiSb based on the density-functional theory. A most common generalized gradient approximation is taken into consideration for exchange-correlation energy. The electronic calculations show that HfSiSb is metallic in nature because of the overlap between the valence band and the conduction band. The thermoelectric properties, such as Seebeck coefficient, electronic thermal conductivity and electrical conductivity were calculated along the perpendicular and parallel directions with respect to chemical potential (µ) and temperature. In addition, we also included lattice thermal conductivity () to obtain the total thermal conductivity. The presence of total thermal conductivity gave us an exact understanding of the material’s thermodynamics and its efficiency (ZT). A sharp variation in ZT in the range (200–400 K) was seen, which makes this compound suitable at around room temperature.