Amorphous Ge₁₅Te₈₅: density functional, high-energy x-ray and neutron diffraction study

J Kalikka, J Akola, R O Jones, S Kohara, T Usuki
Journal of Physics. Condensed Matter: An Institute of Physics Journal 2012 January 11, 24 (1): 015802
The structure and electronic properties of amorphous Ge(15)Te(85) have been studied by combining density functional (DF) simulations with high-energy x-ray and neutron diffraction measurements. Three models with 560 atoms have been constructed using reverse Monte Carlo methods constrained to (1) agree with the experimental structure factors S(Q), and have (2) energies close to the DF minimum and (3) a semiconducting band structure. The best structure is based on the melt-quenched DF structure and has a small number of Ge-Ge bonds. It shows interlocking networks of Te and GeTe with a significant fraction (22-24%) of voids (cavities). Ge occurs with both tetrahedral and 3 + 3 defective octahedral configurations, and the coordination of Te is slightly higher than indicated by the '8 - N rule' (N is the number of valence electrons). The GeTe network includes clusters of ABAB squares (A = Ge, B = Te), and the bonding is characterized by the chemical bond orders.

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