Centre d'Investigació en Nanociència i Nanotecnologia (CSIC-ICN), Campus de la UAB, E-08193 Bellaterra, Spain.
J Phys Condens Matter. 2010 Sep 29;22(38):385601. doi: 10.1088/0953-8984/22/38/385601. Epub 2010 Sep 3.
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.
我们将 Souza 等人（2002 年《物理评论 B》65 035109）的最大局域化 Wanier 函数方法改编到基于密度泛函理论的 SIESTA 代码（Soler 等人，2002 年《物理：凝聚态材料》14 2745）中，并将其应用于研究体相铜中的 Co 替代杂质以及 Cu(111)表面。在 Co 杂质的情况下，我们将问题简化为 Co d 电子和 Cu sp 带，从而使我们能够在完全正交基组中从明确定义的密度泛函参数获得类似于 Anderson 的哈密顿量。为了测试 Wanier 方法在表面上的质量，我们通过再次将密度泛函问题转换为 Wanier 表示来研究 Cu(111)表面的电子结构。Shockley 表面态得到了极好的描述，这使我们有信心将该方法应用于未来对存在扩展表面态的磁性吸附物的研究。
