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Structural and Vibrational Properties of Layered Data Storage Material: Ge2Sb2Te5
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2013 (English)In: Science of Advanced Materials, ISSN 1947-2935, Vol. 5, no 10, 1493-1497 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 5, no 10, 1493-1497 p.
Keyword [en]
Chalcogenide, Density Functional Theory Calculations, Weak Bond, Layered Structure
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-129439DOI: 10.1166/sam.2013.1610ISI: 000323356200021ScopusID: 2-s2.0-84902441174OAI: diva2:652927
Swedish Research Council

QC 20131002

Available from: 2013-10-02 Created: 2013-09-30 Last updated: 2013-10-02Bibliographically approved

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Ahuja, Rajeev
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Applied Material Physics
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