Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 1, Pages 75-82Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c03278
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Funding
- NRF-Korea [NRF-2018R1D1A1B07045663, NRF-2020K1A3A7A09077715, NRF-2021M3H4A6A02045432, NRF-2021M3I3A1084719]
- Korea Basic Science Institute (National Research Facilities and Equipment Center) - Ministry of Education [2021R1A6C101A429]
- [NRF-2021R1A6A3A13045117]
- National Research Foundation of Korea [2020K1A3A7A09077715, 2021M3H4A6A02045432, 2021M3I3A1084719, 2021R1A6C101A429] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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The study found that octahedral symmetry in VO2 can control its IMT characteristics by changing orbital occupancy, and monoclinic VO2 with high octahedral symmetry exhibits bandwidth-controlled IMT characteristics.
Octahedral symmetry is one of the parameters to tune the functional properties of complex oxides. VO2, a complex oxide with a 3d(1) electronic system, exhibits an insulator- metal transition (IMT) near room temperature (similar to 68 degrees C), accompanying a change in the octahedral structure from asymmetrical to symmetrical. However, the role of octahedral symmetry in VO2 on the IMT characteristics is unclear. Crystal and electronic structure analyses combined with density- functional- theory calculations showed the bandwidth-controlled IMT characteristics of monoclinic VO2 with high octahedral symmetry. The expanded apical V-O length for a high octahedral symmetry of a VO2 film increased the bandwidth of the conduction band by depressing V 3d-O 2p hybridization. As a result, the interdimer hopping energy increased and thereby decreased the IMT temperature, although the short V-V chain enhanced electron correlation. These findings suggest that octahedral symmetry can control the IMT characteristics of VO2 by changing the orbital occupancy.
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