Please use this identifier to cite or link to this item: http://hdl.handle.net/1822/5428

TitleAb initio study of CsI and its surface
Author(s)Ribeiro, R. M.
Coutinho, J.
Torres, V. J. B.
Jones, R.
Sque, S. J.
Oberg, S.
Shaw, M. J.
Briddon, P. R.
KeywordsCesium Iodide
DFT
Band structure
Surface
Density of states
Relaxation
Lattice constant
Bulk modulus
Elastic constants
Issue date2006
PublisherAmerican Physical Society
JournalPhysical Review B
Citation"Physical Reviww B : Condensed Matter and Materials Physics". 76 (2006).
Abstract(s)Cesium iodide properties, both in the bulk and on (110) and (100) surfaces, are studied using Density Functional Theory. The bulk lattice constant, bulk modulus and elastic constants are in good agreement with the experimental values. The electronic band structure is also calculated, as well as the density of states. On the surfaces, relaxation of the atoms was performed, and the atomic geometry and electronic structure have been studied.
TypeArticle
DescriptionProva tipográfica (In Press)
URIhttp://hdl.handle.net/1822/5428
DOI10.1103/PhysRevB.74.035430
ISSN1098-0121
Peer-Reviewedyes
AccessOpen access
Appears in Collections:CDF - FMNC - Artigos/Papers (with refereeing)

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