Electronic properties of Fabre charge-transfer salts under various temperature and pressure conditions

Jacko, A.C., Feldner, H., Rose, E., Lissner, F., Dressel, M., Valenti, R. and Jeschke, H.O. (2013) Electronic properties of Fabre charge-transfer salts under various temperature and pressure conditions. Physical Review B - Condensed Matter and Materials Physics, 87 15: . doi:10.1103/PhysRevB.87.155139

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Author Jacko, A.C.
Feldner, H.
Rose, E.
Lissner, F.
Dressel, M.
Valenti, R.
Jeschke, H.O.
Title Electronic properties of Fabre charge-transfer salts under various temperature and pressure conditions
Journal name Physical Review B - Condensed Matter and Materials Physics   Check publisher's open access policy
ISSN 1098-0121
1550-235X
Publication date 2013-04-22
Year available 2013
Sub-type Article (original research)
DOI 10.1103/PhysRevB.87.155139
Open Access Status File (Publisher version)
Volume 87
Issue 15
Total pages 1
Place of publication College Park, MD United States
Publisher American Physical Society
Language eng
Subject 3104 Condensed Matter Physics
2504 Electronic, Optical and Magnetic Materials
Abstract Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing, in particular, on the effects of temperature and pressure. Besides relying on previously published crystal structures, we experimentally determine two new sets of structures: (TMTTF)2SbF6 at different temperatures and (TMTTF)2PF6 under various hydrostatic pressures. We find that a few trends in the electronic behavior can be connected to the complex phase diagram shown by these materials. Decreasing temperature and increasing pressure cause the systems to become more two dimensional. We analyze the importance of correlations by considering an extended Hubbard model parameterized using Wannier orbital overlaps and show that while charge order is strongly activated by the intersite Coulomb interaction, the magnetic order is only weakly enhanced. Both orders are suppressed when the effective pressure is increased.
Keyword Physics, Condensed Matter
Physics
PHYSICS, CONDENSED MATTER
Q-Index Code C1
Q-Index Status Confirmed Code
Grant ID SFB/TR49
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Mathematics and Physics
Non HERDC
 
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Citation counts: TR Web of Science Citation Count  Cited 13 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 14 times in Scopus Article | Citations
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Created: Sat, 29 Mar 2014, 00:21:42 EST by Mr Anthony Jacko on behalf of School of Mathematics & Physics