Počet záznamů: 1
Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources
0343217 - UEK-B 2011 RIV US eng J - Článek v odborném periodiku
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
Výzkumný záměr: CEZ:AV0Z60870520
Klíčová slova: transition-Metal dichalcogenides * X-RAY - absorption * optical-properties
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 2.899, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0005902