Lifetimes of d holes in Cu and Au: Full-potential LMTO approach
We report on theoretical studies of hole lifetimes in Cu and Au by means of the ab initio all electron full potential linear method of “muffin-tin” orbitals approach. We find that the momentum-averaged d-hole lifetimes in Cu, Au deviate much less from the lifetimes of holes in free-electron-like s,p...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2003 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/225109 |
| Acceso en línea: | http://hdl.handle.net/10261/225109 |
| Access Level: | acceso abierto |
| Sumario: | We report on theoretical studies of hole lifetimes in Cu and Au by means of the ab initio all electron full potential linear method of “muffin-tin” orbitals approach. We find that the momentum-averaged d-hole lifetimes in Cu, Au deviate much less from the lifetimes of holes in free-electron-like s,p bands than it was found in previous ab initio studies. However, at symmetry points L and X and along the X−W direction of the Brillouin zone the differences between the lifetimes of d holes and s,p holes are big. The lifetime of a hole in the top X5 d state of Cu is in good agreement with the experimental data. The lifetimes for lower d states deviate from experimental results, which we refer to neglecting spin-orbit coupling and interactions described by higher order terms of many-body perturbation theory. We discuss the calculational details responsible for the precision of the lifetime evaluations. |
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