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Transfer Integrals and Band Structures in (Et)2X Salts

Published online by Cambridge University Press:  25 February 2011

Oliver H. Leblanc Jr. ,
Margaret L. Blohm  and
Richard P. Messmer
Oliver H. Leblanc Jr.
Affiliation:
General Electric Corporate Research & Development, Schenectady, NY 12301
Margaret L. Blohm
Affiliation:
General Electric Corporate Research & Development, Schenectady, NY 12301
Richard P. Messmer
Affiliation:
General Electric Corporate Research & Development, Schenectady, NY 12301
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Abstract

Transfer integrals (tij) between pairs of nearest neighbor ET molecules were calculated by an ab initio method. Tight-binding one-electron energy bands constructed from the tij are similar to those previously calculated by Mori and by Whangbo and their coworkers by semi-empirical, extended Hückel methods, but quite different from those found by Kübler et al. in β-(ET)2I3 using the augmented spherical wave (ASW) method. However, all these band models are suspect. The Hubbard on-site repulsion parameter U is estimated to be about twice the band widths, indicating that a full treatment of the Hubbard hamiltonian is needed. Also, polaron effects appear to control transport except at very low temperature.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 173: Symposium Q – Advanced Organic Solid State Materials , 1989 , 119
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

1. Recent reviews: (a) Williams, J.M., Wang, H.H., Emge, T.J., Geiser, U., Beno, M.A., Leung, P.C.W., Carlson, K.D., Thorn, R.J., Schultz, A.J., Prog.Inorg.Chem. 35, 51 (1987);CrossRefGoogle Scholar
(b) Inokuchi, H., Angew.Chem.Int.Ed.Engl. 27, 1747 (1988);Google Scholar
(c) Bulaevskii, L.N., Adv.Phys. 37, 443 (1988).CrossRefGoogle Scholar
2. Mori, T., Kobayashi, A., Sasaki, Y., Kobayashi, H., Saito, G., Inokuchi, H., Chem. Lett. 1984, 957.Google Scholar
3. Whangbo, M.-H., Williams, J.M., Leung, P.C.W., Beno, M.A., Emge, T.J., Wang, H.H., Inorg.Chem. 24, 3502 (1985).Google Scholar
4. Kübler, J., Weger, M., Sommers, C.B., Solid State Commun. 62, 801 (1987).Google Scholar
5. Williams, A.R., Kübler, J., Gelatt, CD., Phys.Rev.B 19,6094 (1979).CrossRefGoogle Scholar
6. Shore, H.P., Rose, J.H., Zaremba, E., Phys.Rev.B 15, 2858 (1977);Google Scholar
Schwarz, K., J.Phys.B 11,1339 (1978); Chem.Phys.Lett. 57, 605 (1978);Google Scholar
Perdew, J.P. and Zunger, A., Phys.Rev.B. 23, 5048 (1981).Google Scholar
7. Salahub, D.R., Messmer, R.P., Herman, F., Phys.Rev.B 13, 4252 (1976).Google Scholar
8. Torrance, J.B., in Low-Dimensional Conductors and Superconductors, edited by Jérome, D. and Caron, L.G. (Plenum Press, New York, 1987), p. 113.Google Scholar
9. Blair, R.A., Goddard, W.A. III, Voter, A.F., Rappe, A.K., Yaffe, L.G., Bobrowicz, F.W., Wadt, W.R., Hay, P.J., Hunt, W.J., GVB2P5 program (unpublished);Google Scholar
Blair, R.A., Ph.D. thesis, California Institute of Technology, 1980;Google Scholar
Hunt, W.J., Hay, P.J., Goddard, W.A. III, J.Chem.Phys. 57, 738 (1972).Google Scholar
10. Grant, P., Phys.Rev.B 22, 3934 (1983).Google Scholar
11. Stewart, R.F., J.Chem.Phys. 50, 2485 (1969).CrossRefGoogle Scholar
12. Rappe, A.F., Smedley, T.A., Goddard, W.A. III, J.Phys.Chem. 85, 1662 (1981).Google Scholar
13. Clementi, E. and Roetti, C., Atomic Data and Nuclear Data Tables 14, 177 (1974).Google Scholar
14. Huzinaga, S., J.Chem.Phys. 42, 1293 (1965).Google Scholar
15. Löwdin, P.-O., J.Chem.Phys. 18, 365 (1950).Google Scholar
16. Urayama, H., Yamochi, H., Saito, G., Nozawa, K., Sugano, T., Kinoshita, M., Sato, S., Oshima, K., Kawamoto, A., Tanaka, J., Chem.Lett. 1988, 55.Google Scholar
17. Carlson, K.D., Geiser, U., Kini, A.V., Wang, H.H., Montgomery, L.K., Kwok, W.K., Beno, M.A., Williams, J.M., Cariss, C.S., Crabtree, G.W., Whangbo, M.-H., Evain, M., Inorg.Chem. 27, 965 (1988).CrossRefGoogle Scholar
18. Oshima, K., Mori, T., Inokuchi, H., Urayama, H., Yamochi, H., Saito, G., Phys.Rev. B 38, 938 (1988).Google Scholar
19. Urayama, H., Yamochi, H., Saito, G., Sato, S., Sugano, T., Kinoshita, M., Kawamoto, A., Tanaka, J., Inabe, T., Mori, T., Maruyama, Y., Inokuchi, H., Oshima, K., Synth.Met. 27, A393 (1988).Google Scholar
20. Mori, T. and Inokuchi, H., J.Phys.Soc.Japan 57, 3674 (1988).Google Scholar
21. Torrance, J.B., Tomkiewicz, Y., Silverman, B.D., Phys.Rev. B 15, 738 (1977).Google Scholar
22. Ziman, J., Electrons and Phonons (Oxford University Press, London, 1960), p. 268.Google Scholar
23. Duke, C.B., Mol. Cryst.Liq.Cryst. 50, 63 (1979).CrossRefGoogle Scholar