drumm-correlatingtheenergetics-2016.pdf (1.57 MB)
Correlating the energetics and atomic motions of the metal-insulator transition of m1 vanadium dioxide
journal contribution
posted on 2016-05-23, 00:00 authored by J M Booth, Daniel DrummDaniel Drumm, P S Casey, J S Smith, A J Seeber, S K Bhargava, S P RussoAbstractMaterials 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.
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Journal
Scientific ReportsVolume
6Issue
1Article number
ARTN 26391Publisher
NATURE PUBLISHING GROUPLocation
EnglandPublisher DOI
Link to full text
ISSN
2045-2322eISSN
2045-2322Language
EnglishPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2016, The AuthorsUsage metrics
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