Journal Article

PreJuSER-62273

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Binary alloys of Ge and Te: order, voids, and the eutectic composition

Akola, J. ; Jones, R. O.FZJ*

2008
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/7784  doi:10.1103/PhysRevLett.100.205502

Abstract: 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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)

Research Program(s):

1. Kondensierte Materie (P54)

Appears in the scientific report 2008

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Database coverage:
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