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Phys Rev Lett. 2008 May 23;100(20):205502. Epub 2008 May 23.

Binary alloys of Ge and Te: order, voids, and the eutectic composition.

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Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany.


The liquid and amorphous structures of Ge0.15Te0.85 and GeTe alloys are characterized using combined density functional/molecular dynamics simulations. Te is threefold coordinated, in contrast with predictions of the "8-N rule," and Ge atoms (fourfold coordinated) show octahedral and tetrahedral bonding angles. Cubic local environment occurs in both materials, and GeTe shows a pronounced alternation of atomic types. Tetrahedral Ge coordination is more common in the eutectic Ge0.15Te0.85, which comprises corner- and edge-sharing GeTe4 units surrounded by Te. There is no Te segregation, and the material resembles neither GeTe nor Te. The ubiquitous cavities (voids) have been overlooked in Ge0.15Te0.85, where they comprise over 25% of the volume.

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