Magnetic ordering of dangling bond networks on hydrogen-deposited Si(111) surfaces

Phys Rev Lett. 2003 Jan 17;90(2):026803. doi: 10.1103/PhysRevLett.90.026803. Epub 2003 Jan 17.

Abstract

Based on total-energy electronic-structure calculations within the density-functional theory, we find that a high spin state is realized for an ultimate dangling bond unit on an otherwise hydrogen-covered Si(111) surface. We further propose a systematic method of constructing nanometer-scale dangling bond networks that exhibit the ferrimagnetic spin ordering. The interplay between the electron-electron interaction and the surface reconstruction is elucidated.