Electronic structure of the α-(BEDT-TTF)2MHg(XCN)4 (M = Tl, K, NH4; X = S, Se) and related phases. Synthesis and crystal structure of the new stable organic metal α-(BEDT-TTF)2TlHg(Se1-xSxCN)4 (x = 0.125)

Journal de Physique I

Volumn 6, Issue 12, 1996, Pages 1527-1553

  Rousseau, R ^a   Doublet, M L ^b   Canadell, E ^a,b   Shibaeva, R P ^c   Khasanov, S S ^c   Rozenberg, L P ^c   Kushch, N D ^d   Yagubskii, E B ^d  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIV MONTPELLIER   (France)

^c INSTITUTE OF SOLID STATE PHYSICS   (Russian Federation)

^d INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CHARGE CARRIERS; CRYSTAL STRUCTURE; ELECTRIC CONDUCTIVITY OF SOLIDS; ELECTRONIC STRUCTURE; FERMI SURFACE; MOLECULAR CRYSTALS; ORGANOMETALLICS; PHASE TRANSITIONS; SALTS; SYNTHESIS (CHEMICAL);

METAL INSULATOR TRANSITION; MOLECULAR METALS;

ORGANIC CONDUCTORS;

EID: 0030394640     PISSN: 11554304     EISSN: None     Source Type: Journal    
DOI: 10.1051/jp1:1996172     Document Type: Article

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39. Although the global topology of these Fermi surfaces is not strongly dependent on the computational aspects, fine details like the area or the warping of the 1D portion can depend. For instance the area does not only depend on the crystal structure but also on the radial extension of the Slater orbitals (see also Ref. [14]) as well as, even if to alesser extent, on the mesh of k-points used to sample the Brillouin zone. The calculated areas of our Fermi surfaces are smaller than those obtained from magnetoresistance experiments (i.e., 9-12% vs. 16% for the (S) salts). These values could have been easily adjusted to match the magnetoresistance results by slightly changing the Slater orbitals in our calculations. Nevertheless, since our interest is on the comparison between the different salts and for reasons which will become clear later, we preferred to use exactly the same Slater orbitals as in all other studies of BEDT-TTF charge transfer salts previously performed in our group.
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41. 4).
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49. 6.
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