Metal-insulator transition in V2O3 with intrinsic defects

Tran, Richard; Li, Xiang-Guo; Ong, Shyue Ping; Kalcheim, Yoav; Schuller, Ivan K.

doi:10.1103/physrevb.103.075134

Metal-insulator transition in V2 O3 with intrinsic defects

Journal Article · Thu Feb 18 23:00:00 EST 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.075134· OSTI ID:1852984

Tran, Richard ^[1]; Li, Xiang-Guo ^[2]; ^[2]; Kalcheim, Yoav ^[3]; Schuller, Ivan K. ^[2]

Univ. of California, San Diego, CA (United States); OSTI
Univ. of California, San Diego, CA (United States)
Technion-Israel Institute of Technology, Haifa (Israel)

Vanadium sesquioxide (V₂O₃) is a Mott insulator exhibiting a temperature-dependent metal-insulator transition (MIT) at 165 K accompanied by both a magnetic and structural transition. Although it is expected to be a metal under conventional band theory, electron interactions at low temperature cause it to behave like an insulator, making it difficult to accurately model its electronic properties with standard ab initio methods. As such, accurate theoretical assessments of the MIT with point defects requires special attention to the type of functionals used. In this study, we conclude that the PBE + U functional provides the best compromise between accuracy and efficiency in calculating the properties related to the MIT between low-temperature and high-temperature V₂O₃. We use this functional to explore the various influences that intrinsic point defects will have on the MIT in V₂O₃.

View Accepted Manuscript (DOE)

Research Organization:: University of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0019273

OSTI ID:: 1852984

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 7 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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