Structural models for the Si(553)-Au atomic chain reconstruction

Abstract

Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 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 JN et al., 2004 Phys. Rev. B 69 125401 ]. Results for the energetics and the band structures are given. Lines for the future investigation are also sketched.

References in corpus (7)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Theory of the "honeycomb chain-channel" reconstruction of Si(111)3x1
• Atomic Scale Memory at a Silicon Surface
• Role of the spin-orbit splitting and the dynamical fluctuations in the Si(557)-Au surface
• Self-Doping of Gold Chains on Silicon: A New Structural Model for Si(111)5x2-Au
• Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface

Cited by in corpus (8)

• Competing periodicities in fractionally filled one-dimensional bands
• Double Au rows on Si(553) surface
• First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction
• Systematic investigation of the structure of the Si(553)-Au surface from first principles
• Silicon spin chains at finite temperature: dynamics of Si(553)-Au
• Evolutionary approach for finding the atomic structure of steps on stable crystal surfaces
• Ab initio study of the double row model of the Si(553)-Au reconstruction
• First principles study of Si(335)-Au surface