期刊
PHYSICAL REVIEW LETTERS
卷 103, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.195502
关键词
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资金
- U.S.-DOE-BES
- Division of Materials Sciences and Engineering [DE-FG02-09ER46056]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0907325] Funding Source: National Science Foundation
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 degrees bonds with neighbors.
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