Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations

W. G. Schmidt, S. Wippermann, E. Rauls, U. Gerstmann, S. Sanna, C. Thierfelder, M. Landmann and L. S. dos Santos
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W. G. Schmidt: Universität Paderborn, Lehrstuhl für Theoretische Physik
S. Wippermann: Universität Paderborn, Lehrstuhl für Theoretische Physik
E. Rauls: Universität Paderborn, Lehrstuhl für Theoretische Physik
U. Gerstmann: Universität Paderborn, Lehrstuhl für Theoretische Physik
S. Sanna: Universität Paderborn, Lehrstuhl für Theoretische Physik
C. Thierfelder: Universität Paderborn, Lehrstuhl für Theoretische Physik
M. Landmann: Universität Paderborn, Lehrstuhl für Theoretische Physik
L. S. dos Santos: Universität Paderborn, Lehrstuhl für Theoretische Physik

A chapter in High Performance Computing in Science and Engineering '10, 2011, pp 149-158 from Springer

Abstract: Abstract The anisotropic optical response of Si(111)-(4×1)/(8×2)-In in the mid-infrared, where significant changes in the band structure between competing models of this important quasi-1D system are expected, has been calculated from first principles. Two characteristic peaks are calculated for the hexagon model of the (8×2) structure, but not for the trimer model. The comparison with recent infrared reflection anisotropy spectroscopy (RAS) data—showing the replacement of the anisotropic Drude tail of the (4×1) phase by two peaks at 0.50 eV and 0.72 eV—gives strong evidence for the hexagon model. Our calculations thus settle decades of intense debate about the ground-state geometry of this important prototype for quasi one-dimensional electronic systems.

Keywords: Fermi Level; Density Functional Theory Calculation; Wall Clock Time; Hexagon Model; Surface Brillouin Zone (search for similar items in EconPapers)
Date: 2011
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DOI: 10.1007/978-3-642-15748-6_11

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