title: Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M1 Vanadium Dioxide.
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.
authors.affiliation: Chemical and Quantum Physics, School of Science, RMIT University, Melbourne VIC 3001, Australia.
authors.forename: Jamie M
authors.initials: JM
authors.lastname: Booth
authors.affiliation: Chemical and Quantum Physics, School of Science, RMIT University, Melbourne VIC 3001, Australia.|Australian Research Council Centre of Excellence for Nanoscale BioPhotonics, Applied Physics, School of Science, RMIT University, Melbourne 3001, VIC, Australia.
authors.forename: Daniel W
authors.initials: DW
authors.lastname: Drumm
authors.affiliation: CSIRO Manufacturing, Clayton VIC 3168, Australia.
authors.forename: Phil S
authors.initials: PS
authors.lastname: Casey
authors.affiliation: Chemical and Quantum Physics, School of Science, RMIT University, Melbourne VIC 3001, Australia.
authors.forename: Jackson S
authors.initials: JS
authors.lastname: Smith
authors.affiliation: CSIRO Manufacturing, Clayton VIC 3168, Australia.
authors.forename: Aaron J
authors.initials: AJ
authors.lastname: Seeber
authors.affiliation: Centre for Advanced Materials and Industrial Chemistry, School of Science, RMIT University, Melbourne VIC 3001, Australia.
authors.forename: Suresh K
authors.initials: SK
authors.lastname: Bhargava
authors.affiliation: Chemical and Quantum Physics, School of Science, RMIT University, Melbourne VIC 3001, Australia.
authors.forename: Salvy P
authors.initials: SP
authors.lastname: Russo