Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Booth, Jamie M., Drumm, Daniel W., Casey, Phil S., Smith, Jackson S., Seeber, Aaron J., Bhargava, Suresh K., Russo, Salvy P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
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
_version_ 1782433239545151488
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
work_keys_str_mv AT boothjamiem correlatingtheenergeticsandatomicmotionsofthemetalinsulatortransitionofm1vanadiumdioxide
AT drummdanielw correlatingtheenergeticsandatomicmotionsofthemetalinsulatortransitionofm1vanadiumdioxide
AT caseyphils correlatingtheenergeticsandatomicmotionsofthemetalinsulatortransitionofm1vanadiumdioxide
AT smithjacksons correlatingtheenergeticsandatomicmotionsofthemetalinsulatortransitionofm1vanadiumdioxide
AT seeberaaronj correlatingtheenergeticsandatomicmotionsofthemetalinsulatortransitionofm1vanadiumdioxide
AT bhargavasureshk correlatingtheenergeticsandatomicmotionsofthemetalinsulatortransitionofm1vanadiumdioxide
AT russosalvyp correlatingtheenergeticsandatomicmotionsofthemetalinsulatortransitionofm1vanadiumdioxide