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Identification of strongly interacting organic semimetals
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).ORCID iD: 0000-0001-9285-0165
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).ORCID iD: 0000-0002-6688-270X
Number of Authors: 22020 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 102, no 20, article id 205134Article in journal (Refereed) Published
Abstract [en]

Dirac and Weyl point- and line-node semimetals are characterized by a zero band gap with simultaneously vanishing density of states. Given a sufficient interaction strength, such materials can undergo an interaction instability, e.g., into an excitonic insulator phase. Due to generically flatbands, organic crystals represent a promising materials class in this regard. We combine machine learning, density functional theory, and effective models to identify specific example materials. Without taking into account the effect of many-body interactions, we found the organic charge transfer salts [bis(3,4-diiodo-3',4'-ethyleneditio-tetrathiafulvalene), 2,3-dichloro-5,6-dicyanobenzoquinone, acetenitrile] [(EDT-TTF-I-2)(2)](DDQ)center dot(CH3CN) and 2, 2', 5, 5'-tetraselenafulvalene-7, 7, 8, 8-tetracyano-p-quinodimethane (TSeF-TCNQ) and a bis-1,2,3-dithiazolyl radical conductor to exhibit a semimetallic phase in our ab initio calculations. Adding the effect of strong particle-hole interactions for (EDT-TTF-I-2)(2)(DDQ)center dot(CH3CN) and TSeF-TCNQ opens an excitonic gap on the order of 60 and 100 meV, which is in good agreement with previous experiments on these materials.

Place, publisher, year, edition, pages
2020. Vol. 102, no 20, article id 205134
National Category
Materials Engineering Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-189335DOI: 10.1103/PhysRevB.102.205134ISI: 000594089300005OAI: oai:DiVA.org:su-189335DiVA, id: diva2:1520974
Available from: 2021-01-21 Created: 2021-01-21 Last updated: 2022-02-25Bibliographically approved

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Geilhufe, R. MatthiasOlsthoorn, Bart

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