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Ab initio study of CsI and its surface

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.

Publication metadata

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


DOI: 10.1103/PhysRevB.74.035430

Notes: Article no. 035430 10 pages


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