用最大定域Wannier函数进行能带选择和解纠缠：体铜和Cu（111）表面中Co杂质的情况
Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
摘要：
我们采用了[I]的极大局部化Wannier函数方法。Souza，N. Marzari和D. Vanderbilt，Phys.Rev.B65，035109（2002）]到基于密度泛函理论的Siesta方法[J.M. Soler等人，J.物理学：Cond. Mat. 14，2745（2002）]，并将其应用于本体铜以及Cu（111）表面中的Co替代杂质的研究。在钴杂质的情况下，我们已经减少了问题的钴d-电子和铜sp-带，使我们能够获得一个安德森一样的哈密顿量从定义良好的密度泛函参数在一个完全正交基组。为了检验Wannier方法对表面的质量，我们通过再次将密度泛函问题转化为Wannier表象来研究Cu（111）表面的电子结构。一个很好的描述肖克利表面状态的实现，使我们有信心在应用这种方法的扩展表面状态的存在下，在未来的磁性吸附物的研究。
英文摘要：
We have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14, 2745 (2002)] 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.
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