Nature of Atomic Bonding and Atomic Structure in the Phase-Change Ge2Sb2Te5 Glass

M. Xu, Y. Q. Cheng, H. W. Sheng, E. Ma

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161 Scopus citations

Abstract

Using electronic structure calculations, we demonstrate a global valence alternation in the amorphous Ge2Sb2Te5, a prototype phase-change alloy for data storage. The resulting p bonding profoundly influences the local atomic structure, leading to right-angle components similar to those in the crystalline counterpart of this chalcogenide glass. The dominance of p bonding is revealed by (i) distributions of the coordination number (CN) and the bond angle, for truly bonded atoms determined based on the electron localization function, and (ii) a direct evaluation of the p (and s) orbital occupation probability for the CN=3 Ge atoms that form 90° bonds with neighbors.

Original languageEnglish
Article number195502
JournalPhysical Review Letters
Volume103
Issue number19
DOIs
StatePublished - Nov 6 2009
Externally publishedYes

Funding

FundersFunder number
National Science Foundation0907325

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