2012/02/29 by Cédric Weber, Cedric Weber, David D. O'Regan +7 · 2 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Condensed matter physics #Electron #Hubbard model #Instability #Magnetic and transport properties of perovskites and related materials #Materials science #Metal #Metal–insulator transition #Mott insulator #Mott transition #Phase transition #Physics #Quantum mechanics #Scaling #Strongly correlated material #Superconductivity #Transition Metal Oxide Nanomaterials #Vanadium #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.108.256402
published as Phys. Rev. Lett. 108, 256402 (2012) · 5 pages, 4 figures. Supplementary material 8 pages, 4 figures. This version (v2) matches that accepted for Physical Review Letters on 16th May 2012
openalex publication_date 2012/06/20 · arxiv created 2012/07/09 · arxiv updated 2012/07/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.