Authors
Makondelele Netsianda, Phuti E Ngoepe, C Richard A Catlow, Scott M Woodley
Publication date
2008/2/15
Journal
Chemistry of Materials
Volume
20
Issue
5
Pages
1764-1772
Publisher
American Chemical Society
Description
Static-lattice calculations have been employed to model the phases of VO2 and V1−δWδO2. Interatomic potentials were empirically fitted to reproduce the low- and high-temperature phases (monoclinic and tetragonal, respectively) of vanadium dioxide as well as the monoclinic phase of tungsten dioxide. For pure VO2, we located the soft modes of the high-temperature phase, which characterize the initial atomic displacements that lead to the displacive phase transition to the low-temperature phase. The T = 0 structure of the saddle point, where only half of the one-dimensional chains have undergone Peierls distortions, and the ionic motion along the lowest-energy path for the phase transition are described. For V1−δWδO2, we found that doping significantly stabilizes the high-temperature phase relative to the low-temperature phase, which explains the observed depression in the transition temperature as δ …
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