Correlating the energetics and atomic motions of the metal-insulator transition of m1 vanadium dioxide

Booth, J, Drumm, D, Casey, P, Smith, J, Seeber, A, Bhargava, S and Russo, S 2016, 'Correlating the energetics and atomic motions of the metal-insulator transition of m1 vanadium dioxide', Scientific Reports, vol. 6, 26391, pp. 1-11.

Document type: Journal Article
Collection: Journal Articles

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Title Correlating the energetics and atomic motions of the metal-insulator transition of m1 vanadium dioxide
Author(s) Booth, J
Drumm, D
Casey, P
Smith, J
Seeber, A
Bhargava, S
Russo, S
Year 2016
Journal name Scientific Reports
Volume number 6
Article Number 26391
Start page 1
End page 11
Total pages 11
Publisher Nature Publishing Group
Abstract Materials that undergo reversible metal-insulator transitions are obvious candidates for new generations of devices. For such potential to be realised, the underlying microscopic mechanisms of such transitions must be fully determined. In this work we probe the correlation between the energy landscape and electronic structure of the metal-insulator transition of vanadium dioxide and the atomic motions occurring using first principles calculations and high resolution X-ray diffraction. Calculations find an energy barrier between the high and low temperature phases corresponding to contraction followed by expansion of the distances between vanadium atoms on neighbouring sub-lattices. X-ray diffraction reveals anisotropic strain broadening in the low temperature structure's crystal planes, however only for those with spacings affected by this compression/expansion. GW calculations reveal that traversing this barrier destabilises the bonding/anti-bonding splitting of the low temperature phase. This precise atomic description of the origin of the energy barrier separating the two structures will facilitate more precise control over the transition characteristics for new applications and devices.
Subject Electrochemistry
DOI - identifier 10.1038/srep26391
Copyright notice This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material.
ISSN 2045-2322
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Citation counts: TR Web of Science Citation Count  Cited 6 times in Thomson Reuters Web of Science Article | Citations
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