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Structural and electronic properties of alpha-(BEDT-TTF)(2)I-3, ss-(BEDT-TTF)(2)I-3, and kappa-(BEDT-TTF)(2)X-3 (X = I, F, Br, Cl) organic charge transfer salts
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
Stockholm University, Nordic Institute for Theoretical Physics (Nordita). Los Alamos National Laboratory, USA.
Number of Authors: 4
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 12, 125135Article in journal (Refereed) Published
Abstract [en]

(BEDT-TFF)(2)I-3 charge transfer salts are reported to show superconductivity and pressure-induced quasi-twodimensional Dirac cones at the Fermi level. By performing state of the art ab initio calculations in the framework of density functional theory, we investigate the structural and electronic properties of the three structural phases alpha, beta, and kappa(.) We furthermore report about the irreducible representations of the corresponding electronic band structures, symmetry of their crystal structure, and the origin of band crossings. Additionally, we discuss the chemically induced strain in kappa-(BEDT-TTF)(2)I-3 achieved by replacing the iodine layer with other halogens: fluorine, bromine, and chlorine. In the case of kappa-(BEDT-TTF)(2)F-3, we identify topologically protected crossings within the band structure. These crossings are forced to occur due to the nonsymmorphic nature of the crystal. The calculated electronic structures presented here are added to the organic materials database (OMDB).

Place, publisher, year, edition, pages
2017. Vol. 96, no 12, 125135
Keyword [en]
Condensed Matter & Materials Physics, Topological materials, Superconductivity, Pressure effects, Band gap
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-148087DOI: 10.1103/PhysRevB.96.125135ISI: 000411163200006OAI: oai:DiVA.org:su-148087DiVA: diva2:1151061
Available from: 2017-10-20 Created: 2017-10-20 Last updated: 2017-11-29Bibliographically approved

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Geilhufe, R. MatthiasBalatsky, Alexander V.
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