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Materials that undergo reversible metal-insulator transitions are obviouscandidates for new generations of devices. For such potential to be realised,the underlying microscopic mechanisms of such transitions must be fullydetermined. In this work we probe the correlation between the energy landscapeand electronic structure of the metal-insulator transition of vanadium dioxideand the atomic motions occurring using first principles calculations and highresolution X-ray diffraction. Calculations find an energy barrier between thehigh and low temperature phases corresponding to contraction followed byexpansion of the distances between vanadium atoms on neighbouring sub-lattices.X-ray diffraction reveals anisotropic strain broadening in the low temperaturestructure's crystal planes, however only for those with spacings affected bythis compression/expansion. GW calculations reveal that traversing this barrierdestabilises the bonding/anti-bonding splitting of the low temperature phase.This precise atomic description of the origin of the energy barrier separatingthe two structures will facilitate more precise control over the transitioncharacteristics for new applications and devices.

Correlating the Energetics and Atomic Motions of the Metal-Insulator Transition of M1 Vanadium Dioxide