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Calculation Evidence of Staged Mott and Peierls Transitions in VO2 Revealed by Mapping Reduced-Dimension Potential Energy Surface
Chen S.2; Liu J.2; Luo H.2; Gao Y.2
2015-09-02
Source PublicationJournal of Physical Chemistry Letters
ISSN19487185
Volume6Issue:18Pages:3650-3656
AbstractUnraveling 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 dz2 and π-type dx2-y2/dyz 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.
Keywordfirst-principles calculations Mott transition Peierls transition potential energy surface VO2(R/M1)
DOI10.1021/acs.jpclett.5b01376
URLView the original
Language英語
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被引频次[WOS]:9   [WOS记录]     [WOS相关记录]
Document TypeJournal article
专题University of Macau
Affiliation1.Shanghai University, School of Materials Science and Engineering
2.Shanghai Institute of Ceramics Chinese Academy of Sciences
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Chen S.,Liu J.,Luo H.,et al. Calculation Evidence of Staged Mott and Peierls Transitions in VO2 Revealed by Mapping Reduced-Dimension Potential Energy Surface[J]. Journal of Physical Chemistry Letters,2015,6(18):3650-3656.
APA Chen S.,Liu J.,Luo H.,&Gao Y..(2015).Calculation Evidence of Staged Mott and Peierls Transitions in VO2 Revealed by Mapping Reduced-Dimension Potential Energy Surface.Journal of Physical Chemistry Letters,6(18),3650-3656.
MLA Chen S.,et al."Calculation Evidence of Staged Mott and Peierls Transitions in VO2 Revealed by Mapping Reduced-Dimension Potential Energy Surface".Journal of Physical Chemistry Letters 6.18(2015):3650-3656.
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