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

Lazić, Predrag; Milat, Ognjen; Gumhalter, Branko; Tomić, Silvia (2019) Unified Assessment of the Effects of Van der Waals Interactions on the Structural and Electronic Properties of Some Layered Organic Solids kappa-(BEDT-TTF)2X. Crystals, 9 . ISSN 2073-4352

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Official URL: https://www.mdpi.com/2073-4352/9/7/348

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) 2X . 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.

Item Type:

Article

Uncontrolled Keywords:

mott insulators ; quantum spin liquid ; strongly correlated systems ; density functional theory

Subjects:

NATURAL SCIENCES > Physics

Divisions:

Theoretical Physics Division

Projects:

Project title	Project leader	Project code	Project type
Ruđer Bošković Institute: Twinning for a step forward of the Theoretical Physics Division-RBI-T-WINNING	Fabrizio NESTI	692194	EK
Potpora vrhunskim istraživanjima Centra izvrsnosti za napredne materijale i senzore-	Mile Ivanda; Milko Jakšić; Mario Stipčević; Marko Kralj	KK.01.1.1.01.0001	EK

Depositing User:

Predrag Lazić

Date Deposited:

15 Jul 2019 14:17

URI:

http://fulir.irb.hr/id/eprint/4863

DOI:

10.3390/cryst9070348