Olsson, E;
Cai, Q;
Cottom, J;
Jakobsen, R;
Shluger, AL;
(2019)
Structural, elastic, vibrational and electronic properties of amorphous Sm₂O₃ from Ab Initio calculations.
Computational Materials Science
, 169
, Article 109119. 10.1016/j.commatsci.2019.109119.
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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.
| Type: | Article |
|---|---|
| Title: | Structural, elastic, vibrational and electronic properties of amorphous Sm₂O₃ from Ab Initio calculations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.commatsci.2019.109119 |
| Publisher version: | https://doi.org/10.1016/j.commatsci.2019.109119 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Sm2O3, Rare earth oxide, Sesquioxide, Amorphous thin films, Non-glass forming amorphous oxides, DFT, Structure prediction |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10084314 |
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