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• W2080973987 endingPage "3913" @default.
• W2080973987 startingPage "3905" @default.
• W2080973987 abstract "First-principles calculations of energy and stress are performed on adatom-covered Si(111) and Ge(111) surfaces. The presence of adatoms is found to lower the surface energy and cause a large change in surface stress. While the 1ifmmodetimeselsetexttimesfi{}1 surfaces are under a weak compressive stress, the ensuremath{surd}3ifmmodetimeselsetexttimesfi{}ensuremath{surd}3 and 2ifmmodetimeselsetexttimesfi{}2 adatom-covered surfaces are under a strong tensile stress. Calculations at high plane-wave cutoff unambiguously identify the 2ifmmodetimeselsetexttimesfi{}2 top-site geometry as the energetically preferred adatom configuration. Relaxed geometries are presented and compared with x-ray structural measurements of adatoms in the Si(111)-7ifmmodetimeselsetexttimesfi{}7 structure. Vibrational mode frequencies and eigenvectors of the adatom unit are determined from a comprehensive set of frozen-phonon calculations for the Si 2ifmmodetimeselsetexttimesfi{}2 surface; we find two symmetric modes that are strongly localized at the surface, in agreement with electron-energy-loss--spectroscopy measurements. It is found that the 2ifmmodetimeselsetexttimesfi{}2 adatom-covered surfaces have three surface bands, and the dispersion relations are calculated along symmetry directions in the surface Brillouin zone. The surface band structures are in good agreement with angle-resolved photoelectron-spectroscopy data for the 7ifmmodetimeselsetexttimesfi{}7-Si(111) surface." @default.
• W2080973987 created "2016-06-24" @default.
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• W2080973987 date "1989-08-15" @default.
• W2080973987 modified "2023-09-26" @default.
• W2080973987 title "Adatoms on Si(111) and Ge(111) surfaces" @default.
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• W2080973987 doi "https://doi.org/10.1103/physrevb.40.3905" @default.
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