The structural properties of the liquid CdTe based on Reverse Monte Carlo modelling

• Published in: Journal of non-crystalline solids 2007-06, Vol.353 (18), p.1936-1940
• Main Authors: Dalgic, Seyfettin, Colakogullari, Mutlu
• Format: Article
• Language: English
• Subjects: Chalcogenides; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; II–VI Semiconductors; Liquid alloys and liquid metals; Liquid metals and alloys; Monte Carlo simulations; Physics; Structure of solids and liquids; crystallography; Studies of specific liquid structures
• ISSN: 0022-3093; 1873-4812
• DOI: 10.1016/j.jnoncrysol.2007.01.073

The Reverse Monte Carlo (RMC) method only provides information on structure, not on dynamics, and so has restricted applicability. We have only attempted to describe the trends in structural terms. The static structure of liquid Cadmium Telluride is performed using RMC modelling technique fitting to neutron diffraction data. In order to retain its tetrahedral environment with the coordination number about four in its liquid state, we have used some plausible physical constraints. In this way, it is possible to derive static structure of liquid CdTe with analysing the experimental data. We have shown the results for the partial static structure factors S ij ( q) and the partial pair distribution functions g ij ( r). We have also determined the distribution of the number of neighbors within the first coordination shell and calculated the bond angle distribution. A good agreement with the experiment is observed for the structural properties of liquid CdTe.