Journal
ADVANCED MATERIALS
Volume 16, Issue 5, Pages 439-+Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.200306077
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A simple criterion to identify potential phase-change materials is developed using density functional theory. These compounds rely on the switching between an amorphous and a crystalline state. Here it is demonstrated that suitable alloys have an average valence electron number larger than 4.1 and show p-electron bonding leading to a six-fold coordination, while materials with a smaller number of valence electrons favor sp(3)-bonding (see Figure).
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