Chemistry of La on the Si(001) surface from first principles

2004/05/31 by Christopher R. Ashman, C. Ashman, Clemens J. Först +4
Engineering · Materials Science · Physics and Astronomy · #Electron and X-Ray Spectroscopy Techniques #Semiconductor materials and devices #Surface and Thin Film Phenomena #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.70.155330

published as Phys.Rev.B 70, 155330 (2004) · 10 pages, 13 figures, 3 tables

arxiv created 2004/08/30 · openalex publication_date 2004/10/29 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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 La³⁺ at lower coverages to La²⁺ 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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