SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 106, Issue 19, 1997, Pages 8051-8058

On the ab initio evaluation of Hubbard parameters. II. The κ-(BEDT-TTF)2Cu[N(CN)2]Br crystal

(2) Fortunelli, Alessandro a Painelli, Anna b

a Ist Chim Quantistica ed E (Italy)

b UNIVERSITY OF PARMA (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0004397257 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.473885 Document Type: Article

Times cited : (38)

References (43)

1
- 5644240208
- edited by Y. W. Park and H. Lee
- For a collection of recent results, see Proceedings of the ICSM'94, Synth. Metals 69-71 (1995), edited by Y. W. Park and H. Lee.
- (1995) Proceedings of the ICSM'94, Synth. Metals , vol.69-71

2
- 0018982802
- D. Jerome, A. Mazaud, M. Ribault and K. Bechgaard, J. Phys. Lett. 41, L95 (1980).
- (1980) J. Phys. Lett. , vol.41
- Jerome, D.¹ Mazaud, A.² Ribault, M.³ Bechgaard, K.⁴

3
- 0001280228
- S. S. P. Parkin, E. M. Engler, R. R. Schumaker, R. Lagier, V. Y. Lee, J. C. Scott and R. L. Greene, Phys. Rev. Lett. 50, 270 (1983).
- (1983) Phys. Rev. Lett. , vol.50 , pp. 270
- Parkin, S.S.P.¹ Engler, E.M.² Schumaker, R.R.³ Lagier, R.⁴ Lee, V.Y.⁵ Scott, J.C.⁶ Greene, R.L.⁷

4
- 0004203109
- Springer-Verlag, Berlin
- For recent reviews on organic superconductors see, for example, (a) T. Ishiguro and K. Yamaji, Organic Superconductors (Springer-Verlag, Berlin, 1990); (b) J. M. Williams, J. R. Ferraro, R. J. Thorn, K. D. Carlson, U. Geiser, H. H. Wang, A. M. Kini, and M.-H. Whangbo, Organic Superconductors: Synthesis, Structure, Properties and Theory (Prentice-Hall, Englewood Cliffs, 1991).
- (1990) Organic Superconductors
- Ishiguro, T.¹ Yamaji, K.²

5
- 0003502897
- Prentice-Hall, Englewood Cliffs
- For recent reviews on organic superconductors see, for example, (a) T. Ishiguro and K. Yamaji, Organic Superconductors (Springer-Verlag, Berlin, 1990); (b) J. M. Williams, J. R. Ferraro, R. J. Thorn, K. D. Carlson, U. Geiser, H. H. Wang, A. M. Kini, and M.-H. Whangbo, Organic Superconductors: Synthesis, Structure, Properties and Theory (Prentice-Hall, Englewood Cliffs, 1991).
- (1991) Organic Superconductors: Synthesis, Structure, Properties and Theory
- Williams, J.M.¹ Ferraro, J.R.² Thorn, R.J.³ Carlson, K.D.⁴ Geiser, U.⁵ Wang, H.H.⁶ Kini, A.M.⁷ Whangbo, M.-H.⁸

6
- 0026156069
- H. H. Wang, K. D. Carlson, U. Geiser, A. M. Kini, A. J. Sehultz, J. M. Williams, L. K. Montgomery, W. K. Kwok, U. Welp, K. G. Vandervoort, S. J. Boryschk, A. V. Strieby Crouch, J. M. Kommers, D. M. Watkins, J. E. Schirber, D. L. Overmyer, D. Jung, J. J. Novoa, and M.-H. Whangboo, Synth. Metals 42, 1983 (1991).
- (1991) Synth. Metals , vol.42 , pp. 1983
- Wang, H.H.¹ Carlson, K.D.² Geiser, U.³ Kini, A.M.⁴ Sehultz, A.J.⁵ Williams, J.M.⁶ Montgomery, L.K.⁷ Kwok, W.K.⁸ Welp, U.⁹ Vandervoort, K.G.¹⁰ Boryschk, S.J.¹¹ Strieby Crouch, A.V.¹² Kommers, J.M.¹³ Watkins, D.M.¹⁴ Schirber, J.E.¹⁵ Overmyer, D.L.¹⁶ Jung, D.¹⁷ Novoa, J.J.¹⁸ Whangboo, M.-H.¹⁹

7
- 0026123546
- U. Geiser, A. J. Sehultz, H. H. Wang, D. M. Watkins, D. L. Stupka, and J. M. Williams, Physica C 174, 475 (1991).
- (1991) Physica C , vol.174 , pp. 475
- Geiser, U.¹ Sehultz, A.J.² Wang, H.H.³ Watkins, D.M.⁴ Stupka, D.L.⁵ Williams, J.M.⁶

8
- 0029640190
- E. Demilrap, S. Dasgupta and W. A. Goddard III. J. Am. Chem. Soc. 117, 8154 (1995).
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 8154
- Demilrap, E.¹ Dasgupta, S.² Goddard III, W.A.³

9
- 0346927956
- R. Hoffmann, J. Chem. Phys. 39, 1397 (1965); FORTICON8, J. Howell, A. Rossi, D. Wallace, K. Haraki and R. Hoffmann, QCPE program 011.
- (1965) J. Chem. Phys. , vol.39 , pp. 1397
- Hoffmann, R.¹

10
- 0346506159
- QCPE program 011
- R. Hoffmann, J. Chem. Phys. 39, 1397 (1965); FORTICON8, J. Howell, A. Rossi, D. Wallace, K. Haraki and R. Hoffmann, QCPE program 011.
- FORTICON8
- Howell, J.¹ Rossi, A.² Wallace, D.³ Haraki, K.⁴ Hoffmann, R.⁵

11
- 0001707893
- See, e. g. , T. Mori, A, Kobayashi, Y. Sasaki, H. Kobayashi, G. Saito, and H. Inokuchi, Bull. Chem. Soc. Jpn. 57, 627 (1984).
- (1984) Bull. Chem. Soc. Jpn. , vol.57 , pp. 627
- Mori, T.¹ Kobayashi, A.² Sasaki, Y.³ Kobayashi, H.⁴ Saito, G.⁵ Inokuchi, H.⁶

12
- 0001680508
- M.-H. Wangbo, J. M. Williams, P. C. W. Leung, M. A. Beno, T. J. Emge, and H. H. Wang, Inorg. Chem. 24, 3500 (1985).
- (1985) Inorg. Chem. , vol.24 , pp. 3500
- Wangbo, M.-H.¹ Williams, J.M.² Leung, P.C.W.³ Beno, M.A.⁴ Emge, T.J.⁵ Wang, H.H.⁶

13
- 0000503212
- P. M. Grant, Phys. Rev. B 26, 6888 (1982); J. Phys. (Paris) 44, C3-847 (1983).
- (1982) Phys. Rev. B , vol.26 , pp. 6888
- Grant, P.M.¹

14
- 0000503212
- Paris
- P. M. Grant, Phys. Rev. B 26, 6888 (1982); J. Phys. (Paris) 44, C3-847 (1983).
- (1983) J. Phys. , vol.44

15
- 84870373583
- L. Ducasse, M. Abderrabba, J. Hoarau, M. Pesquer, B. Gallois, and J. Gaultier, J. Phys. C: Solid State Phys. 19, 3805 (1986).
- (1986) J. Phys. C: Solid State Phys. , vol.19 , pp. 3805
- Ducasse, L.¹ Abderrabba, M.² Hoarau, J.³ Pesquer, M.⁴ Gallois, B.⁵ Gaultier, J.⁶

16
- 0003455716
- McGraw-Hill, New York
- J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory (McGraw-Hill, New York, 1970).
- (1970) Approximate Molecular Orbital Theory
- Pople, J.A.¹ Beveridge, D.L.²

17
- 0000119921
- A. Fritsch and L. Ducasse, J. Phys. I 1, 855 (1991).
- (1991) J. Phys. I , vol.1 , pp. 855
- Fritsch, A.¹ Ducasse, L.²

18
- 0004314823
- © Semichem, 7128 Summit, Shawnee, KS 66216
- AMPAC 5. 0, © 1994, Semichem, 7128 Summit, Shawnee, KS 66216.
- (1994) AMPAC 5. 0

19
- 0001401737
- F. Castet, A. Fritsch, and L. Ducasse, J. Phys. I France 6, 583 (1996).
- (1996) J. Phys. I France , vol.6 , pp. 583
- Castet, F.¹ Fritsch, A.² Ducasse, L.³

20
- 0028513695
- E. Demilrap and W. A. Goddard III, J. Phys. Chem. 98, 9781 (1994).
- (1994) J. Phys. Chem. , vol.98 , pp. 9781
- Demilrap, E.¹ Goddard III, W.A.²

21
- 0023361169
- J. Kubler, M. Weger and C. B. Sommers, Solid State Comm. 62, 801 (1987).
- (1987) Solid State Comm. , vol.62 , pp. 801
- Kubler, J.¹ Weger, M.² Sommers, C.B.³

22
- 0038185108
- R. V. Kasowski and M. -H. Whangbo, Inorg. Chem. 29, 360 (1990).
- (1990) Inorg. Chem. , vol.29 , pp. 360
- Kasowski, R.V.¹ Whangbo, M.H.²

23
- 0000652609
- Y. -N. Xu, W. Y. Ching, Y. C. Jean, and Y. Lou, Phys. Rev. B 52, 12946 (1995).
- (1995) Phys. Rev. B , vol.52 , pp. 12946
- Xu, Y.N.¹ Ching, W.Y.² Jean, Y.C.³ Lou, Y.⁴

24
- 0000473660
- K. Oshima, T. Mori, H. Inokuchi, H. Urayama, H. Yamochi, and G. Saito, Phys. Rev. B 38, 938 (1988).
- (1988) Phys. Rev. B , vol.38 , pp. 938
- Oshima, K.¹ Mori, T.² Inokuchi, H.³ Urayama, H.⁴ Yamochi, H.⁵ Saito, G.⁶

25
- 0003568278
- edited by G. A. Segal Plenum, New York
- K. F. Freed, in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal (Plenum, New York, 1977); H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980); M. G. Sheppard and K. F. Freed, ibid. 75, 4507, 4525 (1981); J. J. Oleksik and K. F. Freed, ibid. 79, 1396 (1983); C. H. Martin and K. F. Freed, ibid. 100, 7454 (1994); 101, 4011, 5929 (1994); 105, 1437 (1996) and references therein.
- (1977) Modern Theoretical Chemistry , vol.7
- Freed, K.F.¹

26
- 36749107364
- K. F. Freed, in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal (Plenum, New York, 1977); H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980); M. G. Sheppard and K. F. Freed, ibid. 75, 4507, 4525 (1981); J. J. Oleksik and K. F. Freed, ibid. 79, 1396 (1983); C. H. Martin and K. F. Freed, ibid. 100, 7454 (1994); 101, 4011, 5929 (1994); 105, 1437 (1996) and references therein.
- (1980) J. Chem. Phys. , vol.72 , pp. 4158
- Sun, H.¹ Freed, K.F.² Herman, M.F.³ Yeager, D.L.⁴

27
- 36749108384
- K. F. Freed, in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal (Plenum, New York, 1977); H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980); M. G. Sheppard and K. F. Freed, ibid. 75, 4507, 4525 (1981); J. J. Oleksik and K. F. Freed, ibid. 79, 1396 (1983); C. H. Martin and K. F. Freed, ibid. 100, 7454 (1994); 101, 4011, 5929 (1994); 105, 1437 (1996) and references therein.
- (1981) J. Chem. Phys. , vol.75 , pp. 4507
- Sheppard, M.G.¹ Freed, K.F.²

28
- 1542449893
- K. F. Freed, in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal (Plenum, New York, 1977); H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980); M. G. Sheppard and K. F. Freed, ibid. 75, 4507, 4525 (1981); J. J. Oleksik and K. F. Freed, ibid. 79, 1396 (1983); C. H. Martin and K. F. Freed, ibid. 100, 7454 (1994); 101, 4011, 5929 (1994); 105, 1437 (1996) and references therein.
- (1983) J. Chem. Phys. , vol.79 , pp. 1396
- Oleksik, J.J.¹ Freed, K.F.²

29
- 0011455010
- K. F. Freed, in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal (Plenum, New York, 1977); H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980); M. G. Sheppard and K. F. Freed, ibid. 75, 4507, 4525 (1981); J. J. Oleksik and K. F. Freed, ibid. 79, 1396 (1983); C. H. Martin and K. F. Freed, ibid. 100, 7454 (1994); 101, 4011, 5929 (1994); 105, 1437 (1996) and references therein.
- (1994) J. Chem. Phys. , vol.100 , pp. 7454
- Martin, C.H.¹ Freed, K.F.²

30
- 0001704133
- K. F. Freed, in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal (Plenum, New York, 1977); H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980); M. G. Sheppard and K. F. Freed, ibid. 75, 4507, 4525 (1981); J. J. Oleksik and K. F. Freed, ibid. 79, 1396 (1983); C. H. Martin and K. F. Freed, ibid. 100, 7454 (1994); 101, 4011, 5929 (1994); 105, 1437 (1996) and references therein.
- (1994) J. Chem. Phys. , vol.101 , pp. 4011

31
- 0006403131
- and references therein
- K. F. Freed, in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal (Plenum, New York, 1977); H. Sun, K. F. Freed, M. F. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980); M. G. Sheppard and K. F. Freed, ibid. 75, 4507, 4525 (1981); J. J. Oleksik and K. F. Freed, ibid. 79, 1396 (1983); C. H. Martin and K. F. Freed, ibid. 100, 7454 (1994); 101, 4011, 5929 (1994); 105, 1437 (1996) and references therein.
- (1996) J. Chem. Phys. , vol.105 , pp. 1437

32
- 84956231837
- G. Stollhoff, Europhys. Lett. 30, 99 (1995).
- (1995) Europhys. Lett. , vol.30 , pp. 99
- Stollhoff, G.¹

33
- 33845183196
- D. Jung, M. Evain, J. J. Novoa, M. -H. Wangbo, M. A. Beno, A. M. Kini, A. J. Sehultz, J. M. Williams, and P. J. Nigrey, Inorg. Chem. 28, 4516 (1989).
- (1989) Inorg. Chem. , vol.28 , pp. 4516
- Jung, D.¹ Evain, M.² Novoa, J.J.³ Wangbo, M.H.⁴ Beno, M.A.⁵ Kini, A.M.⁶ Sehultz, A.J.⁷ Williams, J.M.⁸ Nigrey, P.J.⁹

34
- 0004133516
- Gaussian, Pittsburgh, PA
- M. J. Frish, G. W. Trucks. H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J, Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision B.3 (Gaussian, Pittsburgh, PA, 1995).
- (1995) GAUSSIAN 94, Revision B.3
- Frish, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Peng, C.Y.¹⁶ Ayala, P.Y.¹⁷ Chen, W.¹⁸ Wong, M.W.¹⁹ Andres, J.L.²⁰ more..

35
- 0542358856
- S. Iwata and K. F. Freed, Chem. Phys, Lett. 28, 176 (1974); J. Chem. Phys. 65, 1071 (1976); 66, 1765 (1977).
- (1974) Chem. Phys, Lett. , vol.28 , pp. 176
- Iwata, S.¹ Freed, K.F.²

36
- 0007817806
- S. Iwata and K. F. Freed, Chem. Phys, Lett. 28, 176 (1974); J. Chem. Phys. 65, 1071 (1976); 66, 1765 (1977).
- (1976) J. Chem. Phys. , vol.65 , pp. 1071

37
- 0542358856
- S. Iwata and K. F. Freed, Chem. Phys, Lett. 28, 176 (1974); J. Chem. Phys. 65, 1071 (1976); 66, 1765 (1977).
- (1977) J. Chem. Phys. , vol.66 , pp. 1765

38
- 33744674211
- H. Kino and H. Fukuyama J. Phys. Soc. Jpn. 64, 2726 (1995).
- (1995) J. Phys. Soc. Jpn. , vol.64 , pp. 2726
- Kino, H.¹ Fukuyama, H.²

39
- 0028413792
- J. Caufield, W. Lubczynski, F. L. Pratt, J. Singleton, D. Y. K. Ko, W. Hayes, M. Kurmoo, and P. Day, J. Phys. Cond. Matter, 6, 2911 (1994).
- (1994) J. Phys. Cond. Matter , vol.6 , pp. 2911
- Caufield, J.¹ Lubczynski, W.² Pratt, F.L.³ Singleton, J.⁴ Ko, D.Y.K.⁵ Hayes, W.⁶ Kurmoo, M.⁷ Day, P.⁸

40
- 0040542374
- J. Singleton, F. L. Pratt, M. Doporto, T. J. Janssen, M. Kurmoo, J. A. A. J. Perenboom, W. Hayes, and P. Day, Phys. Rev. Lett. 68 2500 (1992).
- (1992) Phys. Rev. Lett. , vol.68 , pp. 2500
- Singleton, J.¹ Pratt, F.L.² Doporto, M.³ Janssen, T.J.⁴ Kurmoo, M.⁵ Perenboom, J.A.A.J.⁶ Hayes, W.⁷ Day, P.⁸

41
- 84931498009
- U. Mayaffre, P. Wzietek, C. Lenoir, D. Jerome, and P. Batail, Europhys. Lett. 28, 205 (1994).
- (1994) Europhys. Lett. , vol.28 , pp. 205
- Mayaffre, U.¹ Wzietek, P.² Lenoir, C.³ Jerome, D.⁴ Batail, P.⁵

42
- 5644232673
- private communication
- G. Visentini and A. Girlando (private communication).
- Visentini, G.¹ Girlando, A.²

43
- 36549096029
- W. Müller, J. Flesch, and W. Mayer, J. Chem. Phys. 80, 3297 (1984).
- (1984) J. Chem. Phys. , vol.80 , pp. 3297
- Müller, W.¹ Flesch, J.² Mayer, W.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.