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Lookup NU author(s): Dr Michael Shaw, Professor Patrick Briddon
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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. © 2006 The American Physical Society.
Author(s): Ribeiro RM, Coutinho J, Torres VJB, Jones R, Sque SJ, Oberg S, Shaw MJ, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
Year: 2006
Volume: 74
Issue: 3
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevB.74.035430
DOI: 10.1103/PhysRevB.74.035430
Notes: Article no. 035430 10 pages
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