The chemistry of La on the Si(001) surface

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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.