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

Schmidt, W. G., Wippermann, S. M., Rauls, E., Gerstmann, U., Sanna, S., Thierfelder, C., et al. (2011). Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations. In High Performance Computing in Science and Engineering 2010 (pp. 149-158). Berlin, Germany: Springer-Verlag Berlin.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-7825-4 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-7828-D
Genre: Conference Paper

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 Creators:
Schmidt, Wolf Gero1, Author              
Wippermann, Stefan Martin2, Author              
Rauls, Eva1, Author              
Gerstmann, Uwe1, Author              
Sanna, Simone2, Author              
Thierfelder, Christian3, Author              
Landmann, Marc1, Author              
dos Santos, L. S.1, Author              
Affiliations:
1Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095 Paderborn, Germany, ou_persistent22              
2Department of Theoretical Physics, Paderborn University, 33095 Paderborn, Germany, ou_persistent22              
3Lehrstuhl für Theoretische Physik, Universität Paderborn, D-33095 Paderborn, Germany, ou_persistent22              

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Free keywords: Ab initio calculations; Characteristic peaks; Competing models; Electronic systems; First principles; Ground state geometry; Infrared reflections; Quasi-one-dimensional
 Abstract: The anisotropic optical response of Si(111)-(4x1)/(8x2)-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 (8x2) 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 (4x1) 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.

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Language(s): eng - English
 Dates: 2011
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Degree: -

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Title: 14th Annual Results and Review Workshop on High Performance Computing in Science and Engineering, Stuttgart University
Place of Event: Stuttgart, Germany
Start-/End Date: 2010-10-04 - 2010-10-05

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Title: High Performance Computing in Science and Engineering 2010
Source Genre: Proceedings
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Publ. Info: Berlin, Germany : Springer-Verlag Berlin
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 149 - 158 Identifier: ISBN: 978-3-642-15748-6