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Unified Assessment of the Effects of Van der Waals Interactions on the Structural and Electronic Properties of Some Layered Organic Solids κ-(BEDT-TTF)2X

1
Rudjer Bošković Institute, Bijenička 56, HR-10000 Zagreb, Croatia
2
Institut za Fiziku, Bijenička 46, HR-10000 Zagreb, Croatia
*
Author to whom correspondence should be addressed.
Crystals 2019, 9(7), 348; https://doi.org/10.3390/cryst9070348
Received: 17 May 2019 / Revised: 26 June 2019 / Accepted: 3 July 2019 / Published: 6 July 2019
(This article belongs to the Special Issue Structure and Properties of Molecular Conductors)
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Abstract

Proper inclusion of van der Waals interactions (vdW) in ab initio calculations based on the density functional theory (DFT) is crucial to describe soft, organic, layered solids such as κ -(BEDT-TTF) 2 X . Since no consensus has been reached on the reliability of available vdW DFT functionals, most of the first principles calculations have been based on experimental crystal structure data without any structural optimization. Here, we explore optimal DFT-based schemes that account for the effects of vdW interactions on the structural and electronic band properties of three paradigmatic charge transfer salts, κ -(BEDT-TTF) 2 Cu 2 (CN) 3 , κ -(BEDT-TTF) 2 Ag 2 (CN) 3 , and κ -(BEDT-TTF) 2 Cu[N(CN) 2 ]Cl, for which a unified optimization of the structure is possible. Detailed examination of the prototype test system κ -(BEDT-TTF) 2 Cu[N(CN) 2 ]Cl shows that the optB88-vdW functional performs slightly better than the PBE-vdW and that the choice of pseudopotentials is critical to obtaining realistic results. View Full-Text
Keywords: mott insulators; quantum spin liquid; strongly correlated systems; density functional theory mott insulators; quantum spin liquid; strongly correlated systems; density functional theory
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Lazić, P.; Milat, O.; Gumhalter, B.; Tomić, S. Unified Assessment of the Effects of Van der Waals Interactions on the Structural and Electronic Properties of Some Layered Organic Solids κ-(BEDT-TTF)2X. Crystals 2019, 9, 348.

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