Electron correlation in the Si(100) surface

[摘要] Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results. spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(1 0 0) reconstructed surface. The ground state displays antiferromagnetic spin polarization for low dimer inclinations indicating. not magnetic order. but the importance of Mott-like correlations among dangling bonds. The lowest energy corresponds to a higher dimer inclination with no spin. DFT energies, however, should be taken with caution here. Our results together with quantum-chemical findings suggest dimers with highly correlated electrons that tend to buckle due to interactions with other dimers. (C) 2001 Elsevier Science B.V. All rights reserved.

[发布日期] 2001-06-20

[效力级别]  Proceedings Paper

[关键词] density functional calculations;surface relaxation and reconstruction;silicon;low index single crystal surfaces