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Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface

Abstract: We have adapted the maximally localized Wannier function approach of Souza et al (2002 Phys. Rev. B 65 035109) to the density functional theory based SIESTA code (Soler et al 2002 J. Phys.: Condens. Mater. 14 2745) and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu(111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In order to test the quality of the Wannier approach to surfaces, we have studied the electronic structure of the Cu(111) surface by again transforming the density functional problem into the Wannier representation. An excellent description of the Shockley surface state is attained, permitting us to be confident in the application of this method to future studies of magnetic adsorbates in the presence of an extended surface state.

 Autoría: Korytár R., Pruneda M., Junquera J., Ordejón P., Lorente N.,

 Fuente: Journal of Physics Condensed Matter, 2010, 22(38), 385601

 Editorial: IOP Publishing

 Fecha de publicación: 01/09/2010

 Nº de páginas: 10

 Tipo de publicación: Artículo de Revista

 DOI: 10.1088/0953-8984/22/38/385601

 ISSN: 0953-8984,1361-648X

 Proyecto español: FIS2009-12721-C04-01

 Url de la publicación: https://doi.org/10.1088/0953-8984/22/38/385601