Correlation induced insulator to metal transition: A systematic density functional study on highly doped n -type trans-polyacetylene

Journal of Chemical Physics

Volumn 124, Issue 3, 2006, Pages

  Sen, Sabyasachi ^a   Chakrabarti, Swapan ^a  

^a UNIVERSITY OF CALCUTTA   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON CORRELATION; LATTICE DIMERIZATION; PEIERLS DISTORTION; PEIERLS GAP;

BAND STRUCTURE; DOPING (ADDITIVES); ENERGY GAP; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ORGANIC POLYMERS;

EID: 31144471108     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2140694     Document Type: Review

References (28)

1. S. Welter, K. Brunner, J. W. Hofstraat, and L. De. Cola, Nature (London) 421, 54 (2003).
2. S. Chakrabarti, D. Banerjee, and R. Bhattacharya, J. Phys. Chem. B 106, 3061 (2002).
3. S. Chakrabarti, S. N. Bhattacharya, D. Banerjee, and R. Bhattacharyya, J. Chem. Phys. 113, 7593 (2000).
4. E. M. Conwell, H. A. Mizes, and S. Jeyadev, Phys. Rev. B 41, 5067 (1990).
5. J. Paloheimo and J. Von Boehm, Phys. Rev. B 48, 16948 (1993).
6. D. B. Tanner, G. L. Doll, A. M. Rao, P. C. Eklund, G. A. Arbuckle, and A. G. MacDiarmid, Synth. Met. 141, 75 (2004).
7. S. Chakrabarti, J. Chem. Phys. 110, 9305 (1999).
8. S. Chakrabarti, B. Das, P. Banerji, D. Banerji, and R. Bhattacharya, Phys. Rev. B 60, 7691 (1999).
9. A. J. Heeger, S. Kivelson, J. R. Schrieffer, and W. P. Su, Rev. Mod. Phys. 60, 781 (1988).
10. J. L. Bŕdas, in Handbook of Conducting Polymers, edited by, T. A. Skotheim, (Dekker, New York, 1986), Vol. II, pp. 860-907.
11. V. Bezugly and U. Birkenheuer, Chem. Phys. Lett. 399, 57 (2004).
12. J. L. Bŕdas, R. R. Chance, and R. Silbey, J. Phys. Chem. 85, 756 (1981).
13. G. Sun, J. Kürti, M. Kertesz, and R. H. Baughman, J. Chem. Phys. 117, 7691 (2002).
14. C. H. Choi, M. Kertesz, and A. Karpfen, J. Chem. Phys. 107, 6712 (1997).
15. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
16. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
17. http://www.scm.com.
18. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
19. (a) A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988); (b) C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
20. (a) A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988); (b) C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
21. C. S. Yannoni and T. C. Clarke, Phys. Rev. Lett. 51, 1191 (1983).
22. C. R. Fincher, Jr., C.-E. Chen, A. J. Hegeer, and A. G. MacDiarmid, Phys. Rev. Lett. 48, 100 (1982).
23. H. Kahlert, O. Leitner, and G. Leising, Synth. Met. 17, 467 (1987).
24. D. K. W. Mok, R. Neumann, and N. C. Handy, J. Phys. Chem. 100, 6225 (1996).
25. J. Maĺk, S.-L. Drechsler, S. Flach, E. Jeckelmann, and K. Kladko, J. Phys. Soc. Jpn. 72, 2277 (2003).
26. C. Wu, X. Sun, and K. Nasu, Phys. Rev. Lett. 59, 831 (1987).
27. G. Sun, M. Kertesz, J. Kürti, and R. H. Baughman, Phys. Rev. B 68, 125411 (2003).
28. M. J. Rice, Phys. Lett. A71, 152 (1979).