Openly accessible

Correlating the energetics and atomic motions of the metal-insulator transition of M1 vanadium dioxide

Booth, Jamie M., Drumm, Daniel W., Casey, Phil S., Smith, Jackson S., Seeber, Aaron J., Bhargava, Suresh K. and Russo, Salvy P. 2016, Correlating the energetics and atomic motions of the metal-insulator transition of M1 vanadium dioxide, Scientific Reports, vol. 6, doi: 10.1038/srep26391.

Attached Files
Name Description MIMEType Size Downloads
drumm-correlatingtheenergetics-2016.pdf Published version application/pdf 1.56MB 2

Title Correlating the energetics and atomic motions of the metal-insulator transition of M1 vanadium dioxide
Author(s) Booth, Jamie M.
Drumm, Daniel W.ORCID iD for Drumm, Daniel W. orcid.org/0000-0001-5663-1387
Casey, Phil S.
Smith, Jackson S.
Seeber, Aaron J.
Bhargava, Suresh K.
Russo, Salvy P.
Journal name Scientific Reports
Volume number 6
Article ID 26391
Total pages 11
Publisher Nature Publishing Group
Place of publication London, Eng.
Publication date 2016-05-23
ISSN 2045-2322
2045-2322
Keyword(s) Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
BRILLOUIN-ZONE INTEGRATIONS
PHASE-TRANSITIONS
BAND THEORY
VO2
MOTT
NANOBEAMS
PEIERLS
HUBBARD
SURFACE
POINTS
cond-mat.mtrl-sci
Summary 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.
Language eng
DOI 10.1038/srep26391
Copyright notice ©2016, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30110678

Document type: Journal Article
Collections: Faculty of Health
Open Access Collection
Elements - New records (hidden)
Connect to link resolver
 
Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved.

Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.

Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 1 times in TR Web of Science
Scopus Citation Count Cited 2 times in Scopus
Google Scholar Search Google Scholar
Access Statistics: 7 Abstract Views, 3 File Downloads  -  Detailed Statistics
Created: Tue, 10 Jul 2018, 10:33:12 EST

Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.