Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 18, Pages 3650-3656Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b01376
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- Chinese Academy of Sciences [KGZD-EW-T06]
- NSFC [51325203]
- Shanghai Science and Technology Commission [15XD1501700, 14DZ2261200]
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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 sigma-type d(z)(2) and pi-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 similar to 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.
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