Reconstruction of quasi-one-dimensional InSi(111) systems: Charge- and spin-density waves versus bonding

X. López-Lozano, A. Krivosheeva, A. A. Stekolnikov, L. Meza-Montes, C. Noguez, J. Furthmüller, and F. Bechstedt
Phys. Rev. B 73, 035430 – Published 26 January 2006

Abstract

The interplay of atomic geometry and electronic structure is studied by means of ab initio total-energy and electronic-structure calculations for quasi-one-dimensional InSi(111) systems with different translational symmetries 4×1, 4×2, and 8×2. The chain structure and the trimer formation are related to the details of the electronic band structure. Despite the opening of band gaps during reconstruction, no true metal-insulator transition is observed. We show that the phase transitions do not give rise to well-pronounced charge-density waves in electron density. We demonstrate that a certain chainlike scanning tunneling microscopy image for a given bias voltage does not allow direct conclusions concerning the formation of a one-dimensional charge-density wave. The electron redistributions are identified to play an important role for the transition 4×28×2. Only a weak tendency for spin ordering accompanying the surface reconstruction is found within the used spin-polarized density functional calculations.

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  • Received 13 April 2005

DOI:https://doi.org/10.1103/PhysRevB.73.035430

©2006 American Physical Society

Authors & Affiliations

X. López-Lozano1,2, A. Krivosheeva1,3, A. A. Stekolnikov1, L. Meza-Montes2, C. Noguez4, J. Furthmüller1, and F. Bechstedt1

  • 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany
  • 2Instituto de Física, Universidad Autónoma de Puebla, Apartado Postal J-48, Puebla 72570, Mexico
  • 3Belarussian State University of Informatics and Radioelectronics, P. Browka 6, 220027 Minsk, Belarus
  • 4Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Distrito Federal 01000, Mexico

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Vol. 73, Iss. 3 — 15 January 2006

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