Abstract

Recent photoemission experiments on Si(553)–Au reconstruction show a one-dimensionalband with a peculiar filling. This band could provide an opportunity for observing large spin–charge separationif electron–electron interactions could be increased. To this end, it is necessary tounderstand in detail the origin of this surface band. A first step is the determination of thestructure of the reconstruction. We present here a study of several structural modelsusing first-principles density functional calculations. Our models are based on aplausible analogy with the similar and better known Si(557)–Au surface, andcompared 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 theband structures are given. Avenues for future investigation are also outlined.

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