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Geometrical frustration and the competing phases of the Sn/Si(111) 3×3R30° surface systems

Gang Li, Manuel Laubach, Andrzej Fleszar, and Werner Hanke
Phys. Rev. B 83, 041104(R) – Published 19 January 2011

Abstract

We investigate the electronic correlation effects on the Sn/Si(111) 3×3R30° surface by combining the ab initio density-functional approach with the dynamical mean-field theory, the variational cluster approach, and the dual fermion (DF) method. A metal-insulator transition with first or second order at finite or zero temperature is predicted at a critical on-site Hubbard Uc ~0.65 eV and the system is proven to be short-range correlated. The electron-electron interaction favors a row-wise antiferromagnetic (RW-AFM) order, although the noninteracting system does not have a pronounced nesting at the Fermi surface. The stabilization of the RW-AFM order over the 120° AF one for certain interaction strengths is shown to be due to the longer-range single-particle hopping terms.

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  • Received 22 October 2010

DOI:https://doi.org/10.1103/PhysRevB.83.041104

© 2011 American Physical Society

Authors & Affiliations

Gang Li, Manuel Laubach, Andrzej Fleszar, and Werner Hanke

  • Institute for Theoretical Physics and Astrophysics, University of Würzburg, Am Hubland, D-97074 Würzburg, Germany

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Issue

Vol. 83, Iss. 4 — 1 January 2011

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