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Hybrid density functional study of electronic and optical properties of phase change memory material: Ge2Sb2Te5
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
2013 (engelsk)Inngår i: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, nr 3, s. 033510-Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material Ge2Sb2Te5. We calculate the structural parameters, band gaps, and dielectric functions of three stable structures of this material. We also analyze the electron charge distribution using the Bader's theory of charge analysis. We find that hybrid density functional slightly overestimates the value of "c" parameter. However, overall, our results calculated with the use of hybrid density functional (HSE06) are very close to available experimental values than calculated with the use of Perdew Burke-Ernzerhof functional. Specifically, the electronic band gap values of this material calculated with HSE06 are in good agreement with the available experimental data in the literature. Furthermore, we perform the charge analysis and find that naive ionic model fails to explain the charge distribution between the constituent atoms, showing the complex nature of this compound.

sted, utgiver, år, opplag, sider
2013. Vol. 113, nr 3, s. 033510-
Emneord [en]
Augmented-Wave Method, Transmission, Diffraction, Films
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-118612DOI: 10.1063/1.4775715ISI: 000313670600020Scopus ID: 2-s2.0-84872869129OAI: oai:DiVA.org:kth-118612DiVA, id: diva2:607176
Forskningsfinansiär
FormasSwedish Research Council
Merknad

QC 20130222

Tilgjengelig fra: 2013-02-22 Laget: 2013-02-21 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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