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Keywords :
Theoretical or Mathematical/ liquid structure; liquid theory; metal-insulator transition; Monte Carlo methods; tight-binding calculations; van der Waals forces/ covalent liquids; tight binding simulation; repulsive potential; Peierls distortions; octet rule; threefold coordinated structure; sixfold coordinated structure; semiconductor-metal transition; tight binding Monte Carlo simulations; Van der Waals potential; Sb; As; AsSb/ A6120J Computer simulation of static and dynamic liquid behaviour A7130 Metal-insulator transitions and other electronic transitions A7115F Atomic- and molecular-orbital methods (condensed matter electronic structure) A7115Q Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure)/ Sb/el; As/el; AsSb/bin As /bin Sb/bin
Abstract :
[en] 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 DeltaE to the thermal energy k BT. The As xSb 1-x alloys show continuously varying average coordination numbers showing that 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
Event name :
Tight-Binding Approach to Computational Materials Science. Symposium Boston, MA, USA,
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