Electronic structure and optical properties of 1T-TiS2 and lithium intercalated 1T-TiS2 for lithium batteries

Journal of Chemical Physics

Volumn 129, Issue 7, 2008, Pages

  Reshak, A H ^a   Kityk, I V ^b   Auluck, S ^c  

^a UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^b SILESIAN UNIVERSITY OF TECHNOLOGY   (Poland)

^c INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; OPTICAL MATERIALS; SEMICONDUCTING CADMIUM TELLURIDE;

FIRST-PRINCIPLES CALCULATIONS;

OPTICAL PROPERTIES;

LITHIUM; TITANIUM; TITANIUM SULFIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; LIGHT RELATED PHENOMENA; POWER SUPPLY; SURFACE PROPERTY;

COMPUTER SIMULATION; ELECTRIC POWER SUPPLIES; ELECTRONS; LITHIUM; MODELS, CHEMICAL; OPTICAL PROCESSES; SURFACE PROPERTIES; TITANIUM;

EID: 50249168787     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2969076     Document Type: Article

References (53)

1. M. Winter, J. O. Besenhard, M. E. Spahr, and P. Novak, Adv. Mater. (Weinheim, Ger.) 10, 725 (1998).
2. S. Megahed and B. Scrosati, Interface (USA) 4, 34 (1995).
3. W. B. Johnson and W. L. Worrell, Synth. Met. 4, 225 (1982).
4. S. Basu and W. L. Worrell, Fast Ion Transport in Solids (Elsevier North Holland, Amsterdam, 1979), pp. 149-152.
5. J. A. Wilson and A. D. Yoffe, Adv. Phys. 18, 193 (1969).
6. A. C. Makrides, K. M. Abraham, G. L. Holleck, T. H. Nguyen, and R. J. Hurd, Proceedings of 34th International Power Sources Symposium (IEEE, Piscataway, NJ, 1990), p. 167.
7. C. Umrigar, D. E. Ellis, D. S. Wang, H. Krakauer, and M. Posternak, Phys. Rev. B 26, 4935 (1982).
8. D. L. Greenway and R. T. Nitsche, Phys. Chem. Solids 26, 1445 (1965).
9. A. R. Beal, J. C. Knights, and W. Y. Liang, J. Phys. C 5, 3540 (1972).
10. W. Y. Liang, G. Lucovsky, R. M. White, and W. Stutius, Philos. Mag. 33, 493 (1976).
11. R. B. Murray and A. D. Yoffe, J. Phys. C 5, 3038 (1972).
12. P. C. Klipstein and R. H. Friend, J. Phys. C 17, 2713 (1984).
13. G. A. Benesh, A. M. Woolley, and C. Umrigar, J. Phys. C 13, 1595 (1985).
14. C. M. Fang, R. A. de Groot, and C. Hass, Phys. Rev. B 56, 4455 (1997).
15. Z. Y. Wu, G. Ouyrard, S. Lemaux, P. Moreau, P. Gressier, and F. Lemoigno, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.2101 77, 2101 (1996); Z. Y. Wu, F. Lemoigno, P. Gressier, G. Ouvrard, P. Moreau, J. Rouxel, and C. R. Natoli, Phys. Rev. B 54, R11009 (1996).
16. Z. Y. Wu, G. Ouvrard, P. Moreau, and C. R. Natoli, Phys. Rev. B 55, 9508 (1997).
17. D. R. Allan, A. A. Kelsey, S. J. Clark, R. J. Angel, and G. J. Ackland, Phys. Rev. B 57, 5106 (1998).
18. Y.-S. Kim, M. Mizuno, I. Tanaka, and H. Adachi, Jpn. J. Appl. Phys., Part 1 37, 4878 (1998).
19. S. Sharma, T. Nautiyal, G. S. Singh, S. Auluck, P. Blaha, and C. Ambrosch-Draxl, Phys. Rev. B 59, 14833 (1999).
20. S. Bocharov, G. Drager, D. Heumann, A. Simunek, and O. Sipr, Phys. Rev. B 58, 7668 (1998).
21. A. Simunek, O. Sipr, S. Bocharov, D. Heumann, and G. Drager, Phys. Rev. B 56, 12232 (1997).
22. D. W. Fischer, Phys. Rev. B 8, 3576 (1973).
23. A. Borghesi, C. C. Tia, G. Guizzetti, L. Nosenza, E. Reguzzoni, A. Stella, and F. Levy, Phys. Rev. B 33, 2422 (1984).
24. N. Nagaosa and E. Hanamura, Phys. Rev. B 29, 2060 (1984).
25. H. P. Hughes and W. Y. Liang, J. Phys. C 10, 1079 (1977).
26. S. C. Bayliss and T. Liang, Physica C 15, 1283 (1982).
27. S. C. Bayliss and W. Y. Liang, J. Phys. C 18, 3327 (1985).
28. A. Borghesi, B. Guizzetti, L. Nosenzo, E. Reguzzoni, and A. Stalla, Nuovo Cimento D 4D, 141 (1984).
29. L. Baldassarre, A. Cingdani, and F. Levy, Opt. Commun. 71, 72 (1989).
30. A. H. Reshak and S. Auluck, Phys. Rev. B 68, 125101 (2003).
31. A. H. Reshak, Physica B 373, 1 (2006).
32. A. H. Reshak and S. Auluck, Phys. Rev. B 68, 245113 (2003).
33. C. Julien, I. Samaras, O. Gorochov, and A. M. Ghorayed, Phys. Rev. B 45, 13390 (1992).
34. M. K. Aydinol, A. F. Kohan, G. Cede, K. Cho, and J. Joannopoulos, Phys. Rev. B 56, 1354 (1997).
35. J. Dijkstra, C. F. van Bruggen, and C. Haas, J. Phys.: Condens. Matter 1, 4297 (1989).
36. T. Bredow, P. Heitjans, and M. Wilkening, Phys. Rev. B 70, 115111 (2004).
37. M. S. Whittingham, Science 192, 1126 (1976).
38. W. L. Worrell, Pure Appl. Chem. 56, 1577 (1984).
39. R. Schollhorn, Pure Appl. Chem. 56, 1739 (1984).
40. J. E. Fischer and H. J. Kim, Phys. Rev. B 35, 3295 (1987).
41. L. Benco, J.-L. Barras, M. Atanasov, C. Daul, and E. Deiss, J. Solid State Chem. 145, 503 (1999).
42. L. Kosidowski, A. V. Powell, and J. Mayers, Physica B 241-243, 335 (1998).
43. S. Gao, Comput. Phys. Commun. 153, 190 (2003).
44. K. Schwarz, J. Solid State Chem. 176, 319 (2003).
45. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. luitz, WIEN2K, an augmented plane wave+local orbitals program for calculating crystal properties, Karlheinz Schwarz, Techn. Universitat, Wien, Austria, 2001.
46. P. Hohenberg and W. Kohn, Phys. Rev. B 136, B864 (1964).
47. W. Kohn and L. J. Sham, Phys. Rev. A 140, A1133 (1965).
48. T. Yamasaki, N. Suzuki, and K. Motizuki, J. Phys. C 20, 395 (1987).
49. Y.-S. Kim, M. Mizuno, I. Tanaka, and H. Adachi, Jpn. J. Appl. Phys., Part 1 37, 4878 (1998).
50. O. Jepsen and O. K. Andersen, Solid State Commun. 0038-1098 10.1016/0038-1098(71)90313-9 9, 1763 (1971); G. Lehmann and M. Taut, Phys. Status Solidi B 54, 496 (1972).
51. S. Hufner, R. Claessen, F. Reinert, Th. Straub, V. N. Strocov, and P. Steiner, J. Electron Spectrosc. Relat. Phenom. 100, 191 (1999).
52. F. Wooten, Optical Properties of Solids (Academic, New York, 1972).
53. M. I. Kolinko, I. V. Kityk, and A. S. Krochuk, J. Phys. Chem. Solids 53, B5 (1992).