Universität zu Köln

Linker, Gerrit-Jan, van Loosdrecht, Paul H. M. ORCID: 0000-0002-3704-9890, van Duijnena, Piet Th. and Broer, Ria (2015). Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6. Phys. Chem. Chem. Phys., 17 (45). S. 30371 - 30378. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

Full text not available from this repository.

Abstract

The insulating and conducting phases of (EDO-TTF)(2)PF6 were studied by all electron, periodic Hartre-Fock and hybrid density functional calculations. Electronic properties, such as the electronic band structure, the density of states and the Fermi surface are discussed in relation to the metal-insulator transition in this material. The nature of conduction is confirmed in both phases from their band structures and density of states. The hybrid DFT band gaps are in good agreement with experiment. Interactions are discussed on the basis of band dispersion in the inter-stack, intra-stack and inter-sheet directions. We discuss the phase transition in terms of the Peierls mechanism and our results fully support this view.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Linker, Gerrit-Jan UNSPECIFIED UNSPECIFIED UNSPECIFIED van Loosdrecht, Paul H. M. UNSPECIFIED orcid.org/0000-0002-3704-9890 UNSPECIFIED van Duijnena, Piet Th. UNSPECIFIED UNSPECIFIED UNSPECIFIED Broer, Ria UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-415540
DOI:	10.1039/c5cp05187h
Journal or Publication Title:	Phys. Chem. Chem. Phys.
Volume:	17
Number:	45
Page Range:	S. 30371 - 30378
Date:	2015
Publisher:	ROYAL SOC CHEMISTRY
Place of Publication:	CAMBRIDGE
ISSN:	1463-9084
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics II
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language PHYSICAL-PROPERTIES; TRANSITION; CONDUCTORS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/41554