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Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide
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 landsca...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4876449/ https://www.ncbi.nlm.nih.gov/pubmed/27211303 http://dx.doi.org/10.1038/srep26391 |
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author | Booth, Jamie M. Drumm, Daniel W. Casey, Phil S. Smith, Jackson S. Seeber, Aaron J. Bhargava, Suresh K. Russo, Salvy P. |
author_facet | Booth, Jamie M. Drumm, Daniel W. Casey, Phil S. Smith, Jackson S. Seeber, Aaron J. Bhargava, Suresh K. Russo, Salvy P. |
author_sort | Booth, Jamie M. |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-4876449 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-48764492016-06-06 Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide Booth, Jamie M. Drumm, Daniel W. Casey, Phil S. Smith, Jackson S. Seeber, Aaron J. Bhargava, Suresh K. Russo, Salvy P. Sci Rep Article 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. Nature Publishing Group 2016-05-23 /pmc/articles/PMC4876449/ /pubmed/27211303 http://dx.doi.org/10.1038/srep26391 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ 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. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Booth, Jamie M. Drumm, Daniel W. Casey, Phil S. Smith, Jackson S. Seeber, Aaron J. Bhargava, Suresh K. Russo, Salvy P. Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide |
title | Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide |
title_full | Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide |
title_fullStr | Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide |
title_full_unstemmed | Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide |
title_short | Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M(1) Vanadium Dioxide |
title_sort | correlating the energetics and atomic motions of the metal-insulator transition of m(1) vanadium dioxide |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4876449/ https://www.ncbi.nlm.nih.gov/pubmed/27211303 http://dx.doi.org/10.1038/srep26391 |
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