Electronic Structure and X-Ray Photoemission Spectra of MPtSn (M = Ti, Zr, Hf)

Abstract

The electronic structures of the half-Heusler isostructural compounds TiPtSn, ZrPtSn and HfPtSn were calculated and measured applying the X-ray photoemission spectroscopy. The (Ti, Zr, Hf)PtSn compounds have gaps between the occupied valence band and the empty conduction band, calculated as about 0.75, 1.12, and 1.09 eV, respectively. The calculations were done by the full-potential local orbitals method in the framework of the local spin-density approximation and partly also by the full-potential linear mu±n-tin orbitals method by the LmtART code. Experimental X-ray photoemission spectra were measured using photons of en- ergy of 1486.6 eV. The experimental and calculated spectra match quite well except a small shift in the energy scale.