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Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory

Cui, Zhi-Hao and Sun, Chong and Ray, Ushnish and Zheng, Bo-Xiao and Sun, Qiming and Chan, Garnet Kin-Lic (2020) Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory. Physical Review Research, 2 (4). Art. No. 043259. ISSN 2643-1564. doi:10.1103/PhysRevResearch.2.043259.

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We determine the ground-state phase diagram of the three-band Hubbard model across a range of model parameters using density matrix embedding theory. We study the atomic-scale nature of the antiferromagnetic (AFM) and superconducting (SC) orders, explicitly including the oxygen degrees of freedom. All parametrizations of the model display AFM and SC phases, but the decay of AFM order with doping is too slow compared to the experimental phase diagram, and further, coexistence of AFM and SC orders occurs in all parameter sets. The local magnetic moment localizes entirely at the copper sites. The magnetic phase diagram is particularly sensitive to Δ_(pd) and t_(pp), and existing estimates of the charge transfer gap Δ_(pd) appear too large in so-called minimal model parametrizations. The electron-doped side of the phase diagram is qualitatively distinct from the hole-doped side and we find an unusual two-peak structure in the SC in the full model parametrization. Examining the SC order at the atomic scale, within the larger scale d_(x²−y²)-wave SC pairing order between Cu-Cu and O-O, we also observe a local p_(x(y)) [or d_(xz(yz))] symmetry modulation of the pair density on the Cu-O bonds. Our work highlights some of the features that arise in a three-band versus one-band picture, the role of the oxygen degrees of freedom in new kinds of atomic-scale SC orders, and the necessity of re-evaluating current parametrizations of the three-band Hubbard model.

Item Type:Article
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URLURL TypeDescription Paper
Cui, Zhi-Hao0000-0002-7389-4063
Sun, Chong0000-0002-8299-9094
Ray, Ushnish0000-0002-1850-4691
Zheng, Bo-Xiao0000-0003-3983-8006
Sun, Qiming0000-0003-0528-6186
Chan, Garnet Kin-Lic0000-0001-8009-6038
Alternate Title:Ground-state phase diagram of the three-band Hubbard model in various parametrizations from density matrix embedding theory
Additional Information:© 2020 Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Received 24 January 2020; revised 9 September 2020; accepted 12 October 2020; published 19 November 2020. We thank Alec White, Nai-Chang Yeh, Patrick Lee, Tianyu Zhu, and Yang Gao for helpful discussions. Z.-H.C. thanks Zhiao Yu for help on graphics. This work was supported by the US Department of Energy, Office of Science, via Award No. 19390. G.K.-L.C. is supported by the Simons Collaboration on the Many-Electron Problem.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019390
Simons FoundationUNSPECIFIED
Issue or Number:4
Record Number:CaltechAUTHORS:20200303-081531366
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101671
Deposited By: Tony Diaz
Deposited On:03 Mar 2020 19:00
Last Modified:16 Nov 2021 18:04

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