Structural and Vibrational Properties of Layered Data Storage Material: Ge2Sb2Te5
Ge2Sb2Te5 is a prototype material for phase-change memory, while its stable layered phase was recently predicted to be a topological insulator. In this work, we show that standard density functional theory (DFT) calculations provide much larger Te—Te
bond length and lattice parameters for layered Ge2Sb2Te5 compared with experimental results. However, by considering van der Waals interactions in DFT calculations, we obtained correct structure information and lattice dynamics properties. It is clear that
the discrepancy results from the neglecting the van der Waals interaction between directly weak bonded adjacent Te atoms.
Keywords: CHALCOGENIDE; DENSITY FUNCTIONAL THEORY CALCULATIONS; LAYERED STRUCTURE; WEAK BOND
Document Type: Research Article
Publication date: 01 October 2013
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