Abstract
By using first-principles molecular dynamics within densityfunctional theory, we study the structural properties of amorphousGeSe2 atT = 300 K. The amorphous configurations have been obtained via coolingfrom the liquid state followed by extensive relaxation (22 ps) atT = 300 K. The agreement with neutron diffraction experiments is very satisfactory, inparticular for the pair correlation functions in real space and the partial structurefactors in reciprocal space describing the Ge–Se and the Se–Se correlations.Some residual differences between theory and experiment are found for Ge–Gecorrelations. The network organizes itself through the predominant presence ofGeSe4 tetrahedra. However, other coordinations exist in non-negligible proportions for both Geand Se. Homopolar bonds are found for Se, and, in a very limited extent, also forGe. The number of edge-sharing connections reproduces the experimental data.
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