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

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 app...

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Bibliographic Details
Published in:Journal of physics. Conference series 2021-03, Vol.1849 (1), p.12031
Main Authors: Mali, D, Kumar, K, Jangid, P K, Joshi, P K, Arora, G, Ahuja, B L
Format: Article
Language:English
Subjects:
Approximation
Chalcogenides
Doping
Mathematical analysis
Physics
Spectrum analysis
Tellurium
Titanium
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Summary: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 TiS 2 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.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1849/1/012031