Phase transition at finite temperature in one dimension: Adsorbate ordering in Ba/Si(111)3 x 2

SURFACE SCIENCE

卷:585

Article

Erwin, SC ; Hellberg, CS

关键词: density functional calculations;    Monte Carlo simulations;    equilibrium thermodynamics and statistical mechanics;    Ising models;    low energy electron diffraction;    surface thermodynamics;    silicon;    alkaline earth metals;   

DOI  :  10.1016/j.susc.2005.04.026

来源: Elsevier

【 摘 要 】

We demonstrate that the Ba-induced Si(1 1 1)3 x 2 reconstruction is a physical realization of a one-dimensional antiferromagnetic Ising model with long-range Coulomb interactions. Monte Carlo simulations performed on a corresponding Coulomb-gas model, which we construct based on density-functional calculations, reveal an adsorbate-ordering phase transition at finite temperature. We show numerically that this unusual one-dimensional phase transition should be detectable by low-energy electron diffraction. (c) 2005 Elsevier B.V. All rights reserved.

【 授权许可】

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