The use of experimental data in constraining the tight-binding band parameters of quasi-two-dimensional organic molecular metals: Application to α-(BEDT-TTF)2KHg(SCN)4

Journal of Physics Condensed Matter

Volumn 11, Issue 38, 1999, Pages 7227-7242

  Harrison, N ^a   Rzepniewski, E ^b   Singleton, J ^b   Gee, P J ^b   Honold, M M ^b   Day, P ^c   Kurmoo, M ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001228147     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/11/38/304     Document Type: Article

References (44)

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26. i is large enough for this not to be a concern.
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28. Caulfield J M 1997 private communication
29. i are merely parameters which describe the observed Fermi-surface geometry (and which therefore include modifications of the Fermi surface due to many-body effects), whereas the transfer integrals of Mori et al [2] and Campos et al [29] are the input parameters of a single-electron bandstructure calculation inferred from the estimated overlaps of the BEDT-TTF molecular π-orbitals.
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31. i are extremely well constrained by the input parameters which were used in the fit; shifts of ∼±0.2 meV produced a noticeable degradation of the quality of fit. However, the absolute size of the parameters is controlled by the overall bandwidth, which is not well known (an order-of-magnitude estimate of the difference between predicted and experimental bandwidths can be gained by comparing predicted and experimental effective masses: see section 5).
32. A similar conclusion, i.e. that the quasi-one-dimensional Fermi-surface sections in this salt should be more warped than those predicted by Mori et al [2], has been reached on purely theoretical grounds; see Gusmao G and Ziman T 1996 Phys. Rev. B 54 16 663
33. Demiralp E and Goddard W A III 1997 Phys. Rev. B 56 11 907
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38. Harrison N 1999 to be published
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43. Harrison N, Caulfield J, Singleton J, Reinders P H P, Herlach F, Hayes W, Kurmoo M and Day P 1996 J. Phys.: Condens. Matter 8 5415
44. Note that it is possible that δ and ε in fact correspond to a single frequency, which might be interpreted as two slightly different frequencies by the maximum-entropy method because of the limited range in field over which the frequency(ies) reside(s)