Influence of Te doping in titanium dichalcogenides: LCAO calculations and Compton spectroscopy

Abstract

Role of Te doping in titanium disulfide using linear combination of atomic orbitals method and Compton spectroscopy is reported. The theoretical Compton profiles (CPs) of TiSTe derived using various exchange and correlation potentials like Perdew-Burke-Ernzerhof, Perdew-Wang generalized gradient approximation and von Barth-Hedin (VBH) are compared with corresponding experimental CP to check the applicability of considered potentials. From the total and partial density of states, we observe that doping of Te at S site vanishes the narrow band gap of TiS2 leading to metallic character of TiSTe. A good agreement between experimental and VBH potential based CP of TiSTe shows better performance of VBH approximation in this mixed metal-like dichalcogenide.