Analysis of the polarized optical excitations by electronic band structure calculations : organic suprconductor {beta}'(BEDT-TTF){sub 2}SF{sub 5}CH{sub 2}CF{sub 2}SO{sub 3}.
The room temperature polarized optical conductivity of the superconducting salt {beta}''-(BEDT-TTF){sub 2}SF{sub 5}CH{sub 2}CF{sub 2}SO{sub 3} was analyzed by calculating its electronic band structure using the extended Hueckel tight binding method. The electronic band structure obtained with double-zeta orbitals is consistent with the observed optical properties. The optical transitions in the energy region of 0-0.75 eV are intraband transitions associated with the bands that result from the highest-occupied molecular orbitals of the BEDT-TTF molecules. The optical conductivity is much stronger along the interstack direction (b-axis direction) than along the direction perpendicular to it throughout the energy region of 0-0.75 eV. This anisotropy is readily accounted for by the band dispersion relations calculated for the wave vector directions parallel to the b* and a* directions. Polarized optical conductivity provides indirect information about the anisotropy of band dispersion relations.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- SC
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 942645
- Report Number(s):
- ANL/CHM/JA-33379
- Journal Information:
- Solid State Commun., Journal Name: Solid State Commun. Journal Issue: 7 ; 1999 Vol. 112; ISSN 0038-1098; ISSN SSCOA4
- Country of Publication:
- United States
- Language:
- ENGLISH
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