Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/5428| Título: | Ab initio study of CsI and its surface |
| Autor(es): | Ribeiro, R. M. Coutinho, J. Torres, V. J. B. Jones, R. Sque, S. J. Oberg, S. Shaw, M. J. Briddon, P. R. |
| Palavras-chave: | Cesium Iodide DFT Band structure Surface Density of states Relaxation Lattice constant Bulk modulus Elastic constants |
| Data: | 2006 |
| Editora: | American Physical Society |
| Revista: | Physical Review B |
| Citação: | Ribeiro, R. M., Coutinho, J., Torres, V. J. B., Jones, R., Sque, S. J., Öberg, S., … Briddon, P. R. (2006, July 27). Ab initiostudy of CsI and its surface. Physical Review B. American Physical Society (APS). http://doi.org/10.1103/physrevb.74.035430 |
| Resumo(s): | 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. |
| Tipo: | Artigo |
| Descrição: | Prova tipográfica (In Press) |
| URI: | https://hdl.handle.net/1822/5428 |
| DOI: | 10.1103/PhysRevB.74.035430 |
| ISSN: | 1098-0121 |
| Arbitragem científica: | yes |
| Acesso: | Acesso aberto |
| Aparece nas coleções: | CDF - FMNC - Artigos/Papers (with refereeing) |
Ficheiros deste registo:
| Ficheiro | Descrição | Tamanho | Formato | |
|---|---|---|---|---|
| prb4.pdf | Accepted version | 2,22 MB | Adobe PDF | Ver/Abrir |
