Journal
PHYSICAL REVIEW LETTERS
Volume 108, Issue 25, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.108.256402
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Funding
- Swiss National Foundation for Science (SNFS)
- EPSRC and the National University of Ireland
- EPSRC [EP/G055882/1]
- U.S. Department of Energy [FWP 70069]
- Engineering and Physical Sciences Research Council [EP/G05567X/1, EP/G055882/1, EP/J010057/1, EP/F032773/1] Funding Source: researchfish
- EPSRC [EP/F032773/1, EP/G055882/1, EP/J010057/1, EP/G05567X/1] Funding Source: UKRI
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Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this Letter, we develop and carry out state-of-the-art linear scaling density-functional theory calculations refined with nonlocal 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 which furthermore survives a moderate degree of disorder.
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