Europhys. Lett.
Volume 63, Number 4, August 2003
Page(s) 545 - 548
Section Condensed matter: structure, mechanical and thermal properties
Published online 01 November 2003
DOI: 10.1209/epl/i2003-00492-x
Europhys. Lett., 63 (4) , pp. 545-548 (2003)

Ab initio study of the site ordering in the $\chem{GaSb}$ $\beta$- $\chem{Sn}$ phase

H. Libotte and J. P. Gaspard

Condensed Matter Physics Laboratory, University of Liège, B5 B-4000, Sart-Tilman, Belgium

(Received 3 April 2003; accepted in final form 17 June 2003)

Site ordering of the $\beta$- $\chem{Sn}$ phase of $\chem{GaSb}$ is studied in the framework of the density functional formalism. Different order configurations are compared in order to elucidate the local structure of the $\beta$- $\chem{Sn}$ phase of $\chem{GaSb}$. This theoretical work confirms the latest EXAFS results where a local chemical disorder was observed.

62.50.+p - High-pressure and shock-wave effects in solids and liquids.
64.60.Cn - Order-disorder transformations; statistical mechanics of model systems.
64.70.Kb - Solid-solid transitions.

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