Periodic Hartree–Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)2PF6-Reference-Cited by-同舟云学术

Periodic Hartree–Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)2PF6

Published:2015 Issue:45 Volume:17 Page:30371-30377
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Linker Gerrit-Jan¹²³⁴,van Loosdrecht Paul H. M.⁵⁶⁷,van Duijnen Piet Th.¹²³⁴,Broer Ria¹²³⁴

Affiliation:

1. Theoretical Chemistry

2. Zernike Institute for Advanced Materials

3. University of Groningen

4. The Netherlands

5. Physics Institute 2

6. University of Cologne

7. Germany

Abstract

Electronic band structures obtained from quantum chemical calculations are used to discuss the metal–insulator phase transition in (EDO-TTF)₂PF₆ in terms of a Peierls mechanism.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP05187H

Reference22 articles.

1. Entropic evidence for cooperation of multiple instabilities upon a metal–insulator transition in (EDO-TTF)2PF6

2. Direct Observation of Bonding and Charge Ordering in (EDO-TTF)2PF6

3. Organic metal (EDO-TTF)2PF6with multi-instability

4. Tuning of Multi-Instabilities in Organic Alloy, [(EDO-TTF)1−x(MeEDO-TTF)x]2PF6

5. Optical characterization of2kFbond-charge-density wave in quasi-one-dimensional34-filled(EDO−TTF)2X(X=PF6andAsF6)

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