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 muffin-tin orbitals method by the LmtART code. Experimental X-ray photoemission spectra were measured using photons of energy of 1486.6 eV. The experimental and calculated spectra match quite well except a small shift in the energy scale.

29Si,47Ti,49Ti and195Pt solid state MAS NMR spectroscopic investigations of ternary silicides TPtSi, germanides TPtGe (T = Ti, Zr, Hf) and stannide TiPtSn

“…The low-temperature modification is isotypic with TiNiSn. [31][32][33][34][35] TiPtSn is a semiconductor with a low thermal conductivity.…”