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The chemistry of La on the Si(001) surface

Christopher R. Ashman·Clemens J. Foerst·Karlheinz Schwarz·Peter E. Bloechl
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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.

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Christopher R. Ashman, Clemens J. Foerst, Karlheinz Schwarz, Peter E. Bloechl. 2004-08-30. The chemistry of La on the Si(001) surface. https://doi.org/10.1103/physrevb.70.155330

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