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Covalent Liquids: Tight Binding Simulation Versus Experimental Results

Published online by Cambridge University Press:  10 February 2011

J.-P. Gaspard ,
C. Bichara  and
J. Y. Raty
J.-P. Gaspard
Affiliation:
Université de Liège, Institut de Physique, B5, 4000-Sart-Tilman, Belgium, jp.gaspard@ulg.ac.be
C. Bichara
Affiliation:
Centre de Thermodynamique et de Microcalorimétrie - CNRS, 26, rue du 141ème R.I.A., 13003 Marseille, France
J. Y. Raty
Affiliation:
Université de Liège, Institut de Physique, B5, 4000-Sart-Tilman, Belgium, jp.gaspard@ulg.ac.be
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Abstract

We show that a simple tight binding model with a repulsive potential describes the Peierls distortions in covalent systems and the well-known octet rule. The existence and the intensity of the Peierls distortion is mainly related to the hardness of the repulsive potential as demonstrated both by theoretical calculations and by the experimental systematic analysis of liquid structures. In particular, As is threefold coordinated and Sb is sixfold coordinated in the liquid, the qualitative difference is explained by the ratio of the distortion energy ΔE to the thermal energy kBT. The Asx Sb1-x alloys show continuously varying average coordination numbers showing: the semiconductor-metal transition is continuous with concentration.

In addition, we illustrate in the case of liquid Se that, tight binding Monte Carlo simulations are able to describe quantitatively the structure of liquid elements provided the Van der Waals potential is added.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 453
Copyright
Copyright © Materials Research Society 1998

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References

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