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000062273 084__ $$2WoS$$aPhysics, Multidisciplinary
000062273 1001_ $$0P:(DE-HGF)0$$aAkola, J.$$b0
000062273 245__ $$aBinary alloys of Ge and Te: order, voids, and the eutectic composition
000062273 260__ $$aCollege Park, Md.$$bAPS$$c2008
000062273 300__ $$a205502
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000062273 520__ $$aThe liquid and amorphous structures of Ge0.15Te0.85 and GeTe alloys are characterized using combined density functional/molecular dynamics simulations. Te is threefold coordinated, in contrast with predictions of the "8-N rule," and Ge atoms (fourfold coordinated) show octahedral and tetrahedral bonding angles. Cubic local environment occurs in both materials, and GeTe shows a pronounced alternation of atomic types. Tetrahedral Ge coordination is more common in the eutectic Ge0.15Te0.85, which comprises corner- and edge-sharing GeTe4 units surrounded by Te. There is no Te segregation, and the material resembles neither GeTe nor Te. The ubiquitous cavities (voids) have been overlooked in Ge0.15Te0.85, where they comprise over 25% of the volume.
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000062273 7001_ $$0P:(DE-Juel1)VDB60912$$aJones, R. O.$$b1$$uFZJ
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