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000005915 084__ $$2WoS$$aPhysics, Condensed Matter
000005915 1001_ $$0P:(DE-HGF)0$$aAkola, J.$$b0
000005915 245__ $$aExperimentally constrained density-functional calculations of the amorphous structure of the prototypical phase-change material Ge2Sb2Te5
000005915 260__ $$aCollege Park, Md.$$bAPS$$c2009
000005915 300__ $$a020201
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000005915 440_0 $$04919$$aPhysical Review B$$v80$$x1098-0121$$y2
000005915 500__ $$aThe experimental work was supported by the Japan Science and Technology Agency, and the calculations were performed on IBM BlueGene/L, BlueGene/P, and p690 computers in the Forschungszentrum Julich with grants from the FZ Julich and the John von Neumann Institute for Computing. R.O.J. thanks SPring-8 and its staff for hospitality and support during a research visit.
000005915 520__ $$aPhase change materials involve the rapid and reversible transition between nanoscale amorphous (a-) and crystalline (c-) spots in a polycrystalline film and play major roles in the multimedia world, including nonvolatile computer memory. The materials of choice are alloys of Ge, Sb, and Te, e.g., Ge2Sb2Te5 (GST) in digital versatile disk-random access memory. There has been much speculation about the structure of a- GST, but no model has yet received general acceptance. Here we optimize the structure by combining the results of density-functional calculations with high-energy x-ray diffraction data and x-ray photoelectron spectroscopy (XPS) measurements of the electronic densities of states to determine the structure. The structure agrees very well with available experimental data, including the differences in the XPS data between the amorphous and crystalline structures.
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000005915 65320 $$2Author$$aamorphous state
000005915 65320 $$2Author$$aantimony alloys
000005915 65320 $$2Author$$acrystallisation
000005915 65320 $$2Author$$adensity functional theory
000005915 65320 $$2Author$$aelectronic density of states
000005915 65320 $$2Author$$agermanium alloys
000005915 65320 $$2Author$$ametallic thin films
000005915 65320 $$2Author$$aphase change materials
000005915 65320 $$2Author$$arandom-access storage
000005915 65320 $$2Author$$atellurium alloys
000005915 65320 $$2Author$$aX-ray diffraction
000005915 65320 $$2Author$$aX-ray photoelectron spectra
000005915 7001_ $$0P:(DE-Juel1)VDB60912$$aJones, R. O.$$b1$$uFZJ
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