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Vacancy or not: An insight on the intrinsic vacancies in rocksalt-structured GeSbTe alloys from ab initio calculations
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2011 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 95, no 2, 27002- p.Article in journal (Refereed) Published
Abstract [en]

Rocksalt-structured GeSbTe (GST) phase-change materials contain significant amounts of intrinsic vacancies at one sublattice. On the basis of ab initio total energy calculations, we have shown that the so-called intrinsic vacancies result from geometrical voids that originate from packing spaces for lone pairs of electrons tightly bound to specific Te layers where a weak bonding exists. The existence of such geometrical voids is concomitant with a narrow band gap. The present results will shed new insights on the intrinsic vacancies in rocksalt-structured GST.

Place, publisher, year, edition, pages
2011. Vol. 95, no 2, 27002- p.
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Natural Sciences
URN: urn:nbn:se:uu:diva-156252DOI: 10.1209/0295-5075/95/27002ISI: 000292384900021OAI: oai:DiVA.org:uu-156252DiVA: diva2:431325
Available from: 2011-07-19 Created: 2011-07-18 Last updated: 2012-03-05Bibliographically approved

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Ahuja, Rajeev
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Materials Theory
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