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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
Band structure
Density of states
Lattice constant
Bulk modulus
Elastic constants
Issue date2006
PublisherAmerican Physical Society
JournalPhysical Review B
CitationRibeiro, R. M., Coutinho, J., Torres, V. J. B., Jones, R., Sque, S. J., Öberg, S., … Briddon, P. R. (2006, July 27). Ab initiostudy of CsI and its surface. Physical Review B. American Physical Society (APS).
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.
DescriptionProva tipográfica (In Press)
AccessOpen access
Appears in Collections:CDF - FMNC - Artigos/Papers (with refereeing)

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