Abstract
Density-functional theory is used to probe the spin structure of the Si(553)-Au surface. A diamagnetic rehybridized structure, where the dangling bonds are either filled with two spin-paired electrons or are empty, is more favorable and in better agreement with experiment than the generally accepted spin-chain model. The shallow potential energy surface of Si(553)-Au, together with the ordered array of empty dangling bonds, suggests this surface as susceptible for spin polarization by doping, however.
- Received 6 July 2018
- Revised 13 August 2018
DOI:https://doi.org/10.1103/PhysRevB.98.121402
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