Publicação
Ab initio study of CsI and its surface
| Resumo: | 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. |
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| Autores principais: | Ribeiro, R. M. |
| Outros Autores: | Coutinho, J.; Torres, V. J. B.; Jones, R.; Sque, S. J.; Oberg, S.; Shaw, M. J.; Briddon, P. R. |
| Assunto: | Cesium Iodide DFT Band structure Surface Density of states Relaxation Lattice constant Bulk modulus Elastic constants |
| Ano: | 2006 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Universidade do Minho |
| Idioma: | inglês |
| Origem: | RepositóriUM - Universidade do Minho |
| Resumo: | 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. |
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