Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

0343217 - ÚVGZ 2011 RIV US eng J - Journal Article
Reshak, Ali H
Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources.
Journal of Physical Chemistry A. Roč. 113, č. 8 (2009), s. 1635-1645. ISSN 1089-5639. E-ISSN 1520-5215
Institutional research plan: CEZ:AV0Z60870520
Keywords : transition-Metal dichalcogenides * X-RAY - absorption * optical-properties
Subject RIV: BO - Biophysics
Impact factor: 2.899, year: 2009

We report results of first-principles total-energy calculations of structural and optical properties of the TiS2 sin ale crystals intercalated with copper. Calculations have been performed using an all-electron, full potential, linearized, augmented, plane-wave method based on density functional theory using generalized gradient approximation for the exchange correlation energy functional. To complete the fundamental characteristics of these compounds, we have calculated and analyzed their linear optical susceptibilities. We demonstrate the efficiency of using a full potential on the band structure, density of states, and the optical properties. We compare our results of the intercalated Cu in different sites and concentrations with the host TiS2 compound to ascertain the effect of Cu intercalation on the electronic and optical properties.
Permanent Link: http://hdl.handle.net/11104/0005902