Cedric Weber, David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne, Gabriel Kotliar, Peter B. Littlewood
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M$_1$ phase, and furthermore survives a moderate degree of disorder.
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http://arxiv.org/abs/1202.1423
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