Structural models for Si(553)–Au atomic chain reconstruction
Structural models for Si(553)–Au atomic chain reconstruction
复制标题
Si(553)-Au原子链重建的结构模型
DOI：
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
D. Sánchez
中科院分区：
文献类型：
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作者：
S. Riikonen;D. Sánchez
最近的Si（553）-Au重构的光电子能谱实验显示了一个具有特殊填充的一维带。如果电子-电子相互作用可以增加，这个带可以提供观察大的自旋-电荷分离的机会。为此，有必要详细了解这个表面带的起源。第一步是确定重建的结构。我们在这里使用第一性原理密度泛函计算对几种结构模型进行了研究。我们的模型是基于与类似的和更好的已知的Si（557）-Au表面的合理类比，并与迄今为止提出的Si（553）-Au系统的唯一结构进行比较（Crain等人，2004 Phys. Rev. B 69 125401）。结果的能量和能带结构。还概述了今后调查的途径。
Recent photoemission experiments on Si(553)–Au reconstruction show a one-dimensional band with a peculiar filling. This band could provide an opportunity for observing large spin–charge separation if electron–electron interactions could be increased. To this end, it is necessary to understand in detail the origin of this surface band. A first step is the determination of the structure of the reconstruction. We present here a study of several structural models using first-principles density functional calculations. Our models are based on a plausible analogy with the similar and better known Si(557)–Au surface, and compared against the sole structure proposed to date for the Si(553)–Au system (Crain et al 2004 Phys. Rev. B 69 125401). Results for the energetics and the band structures are given. Avenues for future investigation are also outlined.