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Structural, elastic, vibrational and electronic properties of amorphous Sm₂O₃ from Ab Initio calculations

Olsson, Emilia, Cai, Qiong, Cottom, Jonathon, Jakobsen, Rasmus and Shluger, Alexander L. (2019) Structural, elastic, vibrational and electronic properties of amorphous Sm₂O₃ from Ab Initio calculations Computational Materials Science, 169, 109119. pp. 1-8.

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Abstract

Rare earth oxides have shown great promise in a variety of applications in their own right, and as the building blocks of complex oxides. A great deal of recent interest has been focused on Sm₂O₃, which has shown significant promise as a high-k dielectric and as a ReRAM dielectric. Experimentally, these thin films range from amorphous, through partially crystalline, to poly-crystalline, dependent upon the synthetic conditions. Each case presents a set of modelling challenges that need to be defined and overcome. In this work, the problem of modelling amorphous Sm₂O₃ is tackled, developing an atomistic picture of the effect of amorphization on Sm₂O₃ from a structural and electronic structure perspective.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemical and Process Engineering
Authors :
NameEmailORCID
Olsson, Emiliak.olsson@surrey.ac.uk
Cai, Qiongq.cai@surrey.ac.uk
Cottom, Jonathon
Jakobsen, Rasmus
Shluger, Alexander L.
Date : November 2019
Funders : Engineering and Physical Sciences Research Council (EPSRC), Leverhulme Trust, HEC Materials Chemistry Consortium
DOI : 10.1016/j.commatsci.2019.109119
Copyright Disclaimer : © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Uncontrolled Keywords : Sm₂O₃; Rare earth oxide; Sesquioxide; Amorphous thin films; Non-glass forming amorphous oxides; DFT; Structure prediction
Depositing User : Clive Harris
Date Deposited : 20 Aug 2019 08:07
Last Modified : 20 Aug 2019 08:08
URI: http://epubs.surrey.ac.uk/id/eprint/852443

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