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Ab initio study of ...
Ab initio study of CsI and its surface
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- Ribeiro, R.M. (author)
- Centro de Física, Universidade do Minho, Campus de Gualtar
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- Coutinho, J. (author)
- Departamento de Fisica, Universidade de Aveiro
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- Torres, V.J.B. (author)
- Departamento de Fisica, Universidade de Aveiro
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- Jones, R. (author)
- School of Physics, University of Exeter
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- Sque, S.J. (author)
- School of Physics, University of Exeter
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- Öberg, Sven (author)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Shaw, M.J. (author)
- School of Natural Science, University of Newcastle upon Tyne
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- Briddon, P.R. (author)
- School of Natural Science, University of Newcastle upon Tyne
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(creator_code:org_t)
- 2006
- 2006
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:3, s. 35430-1
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
Close
- 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
Subject headings
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Keyword
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publication and Content Type
- ref (subject category)
- art (subject category)
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