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• W2342656206 abstract "Unraveling the metal-insulator transition (MIT) mechanism of VO2 becomes tremendously important for understanding strongly correlated character and developing switching applications of VO2. First-principles calculations were employed in this work to map the reduced-dimension potential energy surface of the MIT of VO2. In the beginning stage of MIT, a significant orbital switching between σ-type d(z(2)) and π-type d(x(2)-y(2))/d(yz) accompanied by a large V-V dimerization and a slight twisting angle change opens a band gap of ∼0.2 eV, which can be attributed to the electron-correlation-driven Mott transition. After that, the twisting angle of one chain quickly increases, which is accompanied by the appearance of a larger change in band gap from 0.2 to 0.8 eV, even though orbital occupancy is maintained. This finding can be ascribed to the structure-driven Peierls transition. The present study reveals that a staged electron-correlation-driven Mott transition and structure-driven Peierls transition are involved in MIT of VO2." @default.
• W2342656206 created "2016-06-24" @default.
• W2342656206 creator A5002813019 @default.
• W2342656206 creator A5014758944 @default.
• W2342656206 creator A5066707494 @default.
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• W2342656206 date "2015-09-04" @default.
• W2342656206 modified "2023-10-16" @default.
• W2342656206 title "Calculation Evidence of Staged Mott and Peierls Transitions in VO₂ Revealed by Mapping Reduced-Dimension Potential Energy Surface" @default.
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• W2342656206 doi "https://doi.org/10.1021/acs.jpclett.5b01376" @default.
• W2342656206 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26722737" @default.
• W2342656206 hasPublicationYear "2015" @default.
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