The chemistry of La on the Si(001) surface

Abstract

This paper reports state-of-the-art electronic structure calculations of La adsorption on the Si(001) surface. We predict La chains in the low coverage limit, which condense in a stable phase at a coverage of 1/5 monolayer. At 1/3 monolayer we predict a chemically rather inert, stable phase. La changes its oxidation state from La(3+) at lower coverages to La(2+) at coverages beyond 1/3 monolayer. In the latter oxidation state, one electron resides in a state with a considerable contribution from La-d and f states.

10 pages, 13 figures, 3 tables

References in corpus (2)

• The interface between silicon and a high-k oxide
• First-principles calculations of strontium on Si(001)

Cited by in corpus (1)

• Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon