Electronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations

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dc.creatorJishi, R. A.
dc.creatorAlyahyaei, H. M.
dc.date2007-12-08
dc.date2008-05-20
dc.date.accessioned2026-07-07T12:27:50Z
dc.date.available2026-07-07T12:27:50Z
dc.descriptionWe report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11. The effect of intercalation on the energy bands and densities of states of the host material is studied in order to better understand the cause of the superconductivity that was recently observed in these structures. We find that charge transfer from the copper atoms to the metal dichalcogenide host layers causes a gradual reduction in the number of holes in the otherwise semi-metallic pristine TiSe2, thus suppressing the charge density wave transition at low temperatures, and a corresponding increase in the density of states at the Fermi level. These effects are probably what drive the superconducting transition in the intercalated systems.
dc.description8 pages, 6 figures
dc.identifierhttps://arxiv.org/abs/0712.1304
dc.identifierhttp://arxiv.org/abs/0712.1304
dc.identifierR. A. Jishi and H. M. Alyahyaei, Phys. Rev. B 78, 144516 (2008)
dc.identifierdoi:10.1103/PhysRevB.78.144516
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/215344
dc.subjectSuperconductivity
dc.subjectStrongly Correlated Electrons
dc.titleElectronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations
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