Crystal and Electronic Structures of a New Molecular Superconductor, κ-(BEDT-TTF)2I3

Kobayashi, Akiko; Kato, Reìzo; Kobayashi, Hayao; Moriyama, S.; Nishio, Y.; Kajita, Kôji; Sasaki, Wataru

doi:10.1246/cl.1987.459

Cited by 128 publications

(62 citation statements)

References 2 publications

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“…47 Nuclear positions for C and S atoms were obtained from x-ray crystallography. 24,25,[48][49][50][51][52][53] H atoms, which are not observed in x-ray scattering experiments, were relaxed by the conjugate-gradient method. Total DFT energy differences between the relevant charge states ͓E͑1͒ − E͑0͔͒ and ͓E͑2͒ − E͑0͔͒ were equated with the corresponding analytical expressions in Eq.…”

Section: Methodsmentioning

confidence: 99%

“…Previous calculations of U d ͑v͒ based on both the Hückel method [24][25][26][27][28][29][30][31]55 ͑v͒ between the two polymorphs and when the anion is changed is interesting in the context of theories of these organic charge-transfer salts based on the Hubbard model. These theories require U d / W to vary significantly as the anion is changed ͑chemical pressure͒ and under hydrostatic pressure.…”

Section: E Variations In Intermonomer Coulomb Repulsionmentioning

confidence: 99%

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Effective Coulomb interactions within BEDT-TTF dimers

Scriven

Powell

2009

Phys. Rev. B

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We calculate the parameters for Hubbard models of -͑BEDT-TTF͒ 2 X and ␤-͑BEDT-TTF͒ 2 X. We use density-functional theory ͑DFT͒ to calculate the interactions between holes in dimers of the organic molecule bis͑ethylenedithio͒tetrathiafulvalene ͑BEDT-TTF͒ for 23 experimental geometries taken from a range of materials in both the ␤ and polymorphs. We find that the effective Coulomb interactions are essentially the same for all of the compounds studied. We highlight the disagreement between our parametrization of the Hubbard model and previous results from both DFT and Hückel methods. We show that this is caused by the failure of an assumption made in previous calculations ͑which estimate the effective Coulomb interaction from the intradimer hopping integral͒. We discuss the implications of our calculations for theories of the BEDT-TTF salts based on the Hubbard model and use our calculated parameters to explain a number of phenomena caused by conformational disorder in these materials.

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Section: Methodsmentioning

confidence: 99%

Section: E Variations In Intermonomer Coulomb Repulsionmentioning

confidence: 99%

Effective Coulomb interactions within BEDT-TTF dimers

Scriven

Powell

2009

Phys. Rev. B

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“…The field dependence of the amplitude A~ of susceptibility oscillations is given by A z = const. 7/3-5/z R./sinh z, (2) where RD is the Dingle damping factor…”

Section: Rzmentioning

confidence: 99%

“…Different ways of stacking of the ET molecules lead to many polymorphic phases, denoted by c~, fi, K, O etc. The K-phase of (ET)213 has a monoclinic crystal structure with a=1.639 nm, b=0.847 nm, c= 1.283 nm and /3= 108.56 ~ [1,2]. The ET molecules are arranged in sheets being parallel to the b-c plane, which are separated from each other by quasi isolating 13 sheets.…”

Section: Introductionmentioning

confidence: 99%

De Haas-van Alphen effect in the organic superconductor ?-(BEDT-TTF)2I3

Heinecke

Winzer

Schweitzer

1993

Z. Physik B - Condensed Matter

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Abstract. In the two-dimensional organic superconductor K-(BEDT-TTF)2I 3 de Haas-van Alphen oscillations were observed at magnetic fields above 5 T and temperatures between 0.4 and 2 K. We found two dHvA frequencies at 3.846 kT and 0.570 kT, which correspond to the cross-sectional areas of the Fermi surface expected from a tight-binding calculation. From the temperature dependence of the oscillation amplitudes the effective mass belonging to the larger orbit was found to be 3.80 mo. Precise measurements of the angular dependence of the dHvA frequency show no deviation from that expected for a cylindrical Fermi surface. The angular dependence of the amplitude including spin splitting zeroes can essentially be described by a two-dimensional Fermi surface. Certain systematical deviations, however, hint for a slight corrugation.

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“…[35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51] In Sec. IV we will discuss various schemes for relaxing these atomic positions and for calculating U m ͑v͒ , therefore we delay defining these methods to that section.…”

mentioning

confidence: 99%

Toward the parametrization of the Hubbard model for salts of bis(ethylenedithio)tetrathiafulvalene: A density functional study of isolated molecules

Scriven

Powell

2009

The Journal of Chemical Physics

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Articles you may be interested in A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO + J. Chem. Phys. 129, 134314 (2008) argue that this variation in the site energy plays a key role in understanding the role of disorder in bis͑ethylenedithio͒tetrathiafulvalene salts. We explain the differences between the ␤ L and ␤ H phases of ͑BEDT-TTF͒ 2 I 3 on the basis of calculations of the effects of disorder.

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Crystal and Electronic Structures of a New Molecular Superconductor, κ-(BEDT-TTF)2I3

Cited by 128 publications

References 2 publications

Effective Coulomb interactions within BEDT-TTF dimers

Effective Coulomb interactions within BEDT-TTF dimers

De Haas-van Alphen effect in the organic superconductor ?-(BEDT-TTF)2I3

Toward the parametrization of the Hubbard model for salts of bis(ethylenedithio)tetrathiafulvalene: A density functional study of isolated molecules

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