Electric field gradient calculations for LixTiS2 and comparison with 7Li NMR results

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dc.identifier.uri http://dx.doi.org/10.15488/2229
dc.identifier.uri http://www.repo.uni-hannover.de/handle/123456789/2255
dc.contributor.author Bredow, Thomas
dc.contributor.author Heitjans, Paul
dc.contributor.author Wilkening, Martin
dc.date.accessioned 2017-11-10T17:19:17Z
dc.date.available 2017-11-10T17:19:17Z
dc.date.issued 2004
dc.identifier.citation Bredow, T.; Heitjans, P.; Wilkening, M.: Electric field gradient calculations for LixTiS2 and comparison with 7Li NMR results. In: Physical Review B - Condensed Matter and Materials Physics 70 (2004), Nr. 11, 115111. DOI: https://doi.org/10.1103/PhysRevB.70.115111
dc.description.abstract The elements of the electric field gradient tensor at Li position in the intercalation compound LixTiS2 (with x=0.25, 0.33, 0.67, and 1.0) were calculated with first-principles methods and periodic supercell models. The theoretical results obtained with density functional and Hartree-Fock hybrid methods were compared with experimental field gradients extracted from 7Li NMR spectra from the literature and from our measurements presented here. The dependence of calculated field gradients on the basis set and the explicit form of the exchange-correlation density functional was investigated. In agreement with earlier studies a pronounced effect of polarization functions at the Li site was observed. After optimization of internal degrees of freedom in LiTiS2 all methods under consideration give quadrupole coupling constants in close agreement with experiment. For x < 1 the calculated quadrupole coupling constants were found to depend more sensitively on the method which was attributed to differences in the description of spin localization. The calculations allow one to distinguish between Li atoms placed at octahedral and tetrahedral interstitial sites of the host lattice TiS2. © 2004 American Physical Society eng
dc.language.iso eng
dc.publisher College Park, ML : American Institute of Physics Inc.
dc.relation.ispartofseries Physical Review B 70 (2004), Nr. 11
dc.rights Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden.
dc.subject lithium derivative eng
dc.subject sulfur derivative eng
dc.subject titanium derivative eng
dc.subject article eng
dc.subject calculation eng
dc.subject comparative study eng
dc.subject density functional theory eng
dc.subject electric field eng
dc.subject intercalation complex eng
dc.subject measurement eng
dc.subject nuclear magnetic resonance eng
dc.subject.ddc 530 | Physik ger
dc.title Electric field gradient calculations for LixTiS2 and comparison with 7Li NMR results
dc.type article
dc.type Text
dc.relation.issn 01631829
dc.relation.doi https://doi.org/10.1103/PhysRevB.70.115111
dc.bibliographicCitation.issue 11
dc.bibliographicCitation.volume 70
dc.bibliographicCitation.firstPage 115111
dc.description.version publishedVersion
tib.accessRights frei zug�nglich


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