Ab initio study of CsI and its surface

Ribeiro, R.M.Centro de Física, Universidade do Minho, Campus de Gualtar (author)

Validerad; 2006; 20070214 (kani)
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

Coutinho, J.Departamento de Fisica, Universidade de Aveiro (author)
Torres, V.J.B.Departamento de Fisica, Universidade de Aveiro (author)
Jones, R.School of Physics, University of Exeter (author)
Sque, S.J.School of Physics, University of Exeter (author)
Öberg, SvenLuleå tekniska universitet,Matematiska vetenskaper(Swepub:ltu)oberg (author)
Shaw, M.J.School of Natural Science, University of Newcastle upon Tyne (author)
Briddon, P.R.School of Natural Science, University of Newcastle upon Tyne (author)
Centro de Física, Universidade do Minho, Campus de GualtarDepartamento de Fisica, Universidade de Aveiro (creator_code:org_t)

In:Physical Review B. Condensed Matter and Materials Physics74:3, s. 35430-11098-01211550-235X

By the author/editor: Ribeiro, R.M.; Coutinho, J.; Torres, V.J.B.; Jones, R.; Sque, S.J.; Öberg, Sven; show more...; Shaw, M.J.; Briddon, P.R.; show less...

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NATURAL SCIENCES: NATURAL SCIENCES; and Mathematics; and Computational Ma ...

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