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Entropy and Metal-Insulator Transition in Atomic-Scale Wires: The Case of In-Si(111)(4×1)/(8×2)

  • W. G. Schmidt
  • E. Rauls
  • U. Gerstmann
  • S. Sanna
  • M. Landmann
  • M. Rohrmüller
  • A. Riefer
  • S. Wippermann

Abstract

Density functional theory (DFT) calculations are performed to determine the mechanism and origin of the intensively debated (4×1)–(8×2) phase transition of the Si(111)-In nanowire array. The calculations (i) show the existence of soft phonon modes that transform the nanowire structure between the metallic In zigzag chains of the room-temperature phase and the insulating In hexagons formed at low temperature and (ii) demonstrate that the subtle balance between the energy lowering due to the hexagon formation and the larger vibrational entropy of the zigzag chains causes the phase transition.

Keywords

Density Functional Theory Calculation Local Density Approximation Shear Mode Zigzag Chain Hexagon Formation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • W. G. Schmidt
    • 1
  • E. Rauls
    • 1
  • U. Gerstmann
    • 1
  • S. Sanna
    • 1
  • M. Landmann
    • 1
  • M. Rohrmüller
    • 1
  • A. Riefer
    • 1
  • S. Wippermann
    • 2
  1. 1.Lehrstuhl für Theoretische PhysikUniversität PaderbornPaderbornGermany
  2. 2.Dept. of ChemistryUniversity of CaliforniaDavisUSA

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