Next Article in Journal
A Tunable NIR Filter with Sphere Phase Liquid Crystal
Previous Article in Journal
Femtosecond Laser Pulses Amplification in Crystals
Previous Article in Special Issue
Solvent-Included Ternary Charge-Transfer Salt (BEDT-TTF)2GaCl4(C6H5Cl)0.5, (BEDT-TTF = Bis(ethyelenedithio)-tetrathiafulvalene)
Open AccessArticle

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)
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
Show Figures

Figure 1

MDPI and ACS Style

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop