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Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory

Gao, Yang and Sun, Qiming and Yu, Jason M. and Motta, Mario and McClain, James and White, Alec F. and Minnich, Austin J. and Chan, Garnet Kin-Lic (2020) Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory. Physical Review B, 101 (16). Art. No. 165138. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20191217-105833097

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Abstract

We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also reports an implementation of unrestricted periodic ab initio equation-of-motion CCSD. Starting from a Hartree-Fock reference, we find fundamental gaps of 3.46 and 4.83 eV for MnO and NiO, respectively, for the 16-unit supercell, slightly overestimated compared to experiment, although finite-size scaling suggests that the gap is more severely overestimated in the thermodynamic limit. From the character of the correlated electronic bands we find both MnO and NiO to lie in the intermediate Mott/charge-transfer insulator regime, although NiO appears as a charge transfer insulator when only the fundamental gap is considered. While the lowest quasiparticle excitations are of metal 3d and O 2p character in most of the Brillouin zone, near the Γ point, the lowest conduction band quasiparticles are of s character. Our study supports the potential of coupled cluster theory to provide high-level many-body insights into correlated solids.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevB.101.165138DOIArticle
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.165138PublisherArticle
https://arxiv.org/abs/1910.02191arXivDiscussion Paper
ORCID:
AuthorORCID
Gao, Yang0000-0003-2320-2839
Sun, Qiming0000-0003-0528-6186
Yu, Jason M.0000-0002-2270-6798
Motta, Mario0000-0003-1647-9864
White, Alec F.0000-0002-9743-1469
Minnich, Austin J.0000-0002-9671-9540
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2020 American Physical Society. Received 13 December 2019; accepted 27 March 2020; published 27 April 2020. We thank Z. Cui and T. Zhu for helpful discussions on spectrum analysis. G.K.-L. C. acknowledges support from Grant No. DE-SC0018140. Partial support for Y.G. was from Grant No. DE-SC0019330. A.F.W. was supported by MURI Grant No. FA9550-18-1-0095. J.M.Y. acknowledges support from NSF Grant No. DGE-1745301. Y.G. and A.J.M. acknowledge the support of ONR under Grant No. N00014-18-1-2101.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0018140
Department of Energy (DOE)DE-SC0019330
Air Force Office of Scientific Research (AFOSR)FA9550-18-1-0095
NSF Graduate Research FellowshipDGE-1745301
Office of Naval Research (ONR)N00014-18-1-2101
Issue or Number:16
Record Number:CaltechAUTHORS:20191217-105833097
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20191217-105833097
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100329
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:17 Dec 2019 19:03
Last Modified:27 Apr 2020 16:59

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