First-principles study of structural and electronic properties of alkali metal chalcogenides: M2CH [M: LI, NA, K, RB; CH: O, S, SE, TE]

International Journal of Modern Physics B

Volumn 25, Issue 29, 2011, Pages 3911-3925

  Alay E Abbas, S M ^a   Sabir, N ^a   Saeed, Y ^a   Shaukat, A ^a,b  

^a UNIVERSITY OF FAISALABAD   (Pakistan)

^b UNIVERSITY OF SARGODHA   (Pakistan)

Author keywords

Alkali metal chalcogenides; first principles calculations; generalized gradient approximations; structural and electronic properties

Indexed keywords

EID: 81055149945     PISSN: 02179792     EISSN: None     Source Type: Journal    
DOI: 10.1142/S021797921110093X     Document Type: Article

References (57)

1. Md. Jamal et al., Mater. Lett. 39, 28 (1999).
2. K. I. Chao et al., J. Power Sources 163, 223 (2006).
3. K. B. Lee et al., J. Power Sources 176, 312 (2008).
4. H. K. Lee et al., Mater Chem. Phys. 45, 243 (1996).
5. T. Minami, A. Hayashi and M. Tatsumisago, Solid State Ionics 136, 1015 (2000).
6. J. S. Esher, Semiconductors and Semimitals (Academic Press, New York, 1981), p. 195.
7. C. Gosh, Phys. Thin Films 12, 75 (1982).
8. C. T. Campbell, J. Catal. 94, 436 (1985).
9. P. Soukiassian and H. I. Starnberg, in Physics and Chemistry of Alkali Metal Adsorption, eds. H. P. Bonzel, A. M. Bradshaw and G. Ertl (Elsevier, Amsterdam, 1989), p. 449.
10. S. Hull et al., J. Nucl. Mater. 160, 125 (1988).
11. E. A. Mikajlo and M. J. Ford, J. Phys.: Condens. Matter 15, 6955 (2003).
12. E. A. Mikajlo, K. L. Nixon and M. J. Ford, J. Phys.: Condens. Matter 15, 2155 (2003).
13. E. A. Mikajlo et al., J. Phys.: Condens. Matter 14, 3587 (2002).
14. L. Liu et al., Phys. Rev. B 54, 2236 (1996).
15. R. Dovesi et al., Chem. Phys. 156, 11 (1991).
16. R. Dovesi, Solid State Commun. 54, 183 (1985).
17. Y. N. Zhuravlev, Y. M. Basalaev and A. S. Poplavnoi, Russ. Phys. J. 44, 698 (2001).
18. R. D. Eithiraj, G. Jaiganesh and G. Kalpana, Phys. B: Amsterdam 396, 124 (2007).
19. P. Goel, N. Choudhury and S. L. Chaplot, Phys. Rev. B 70, 174307 (2004).
20. J. R. Garcia, M. Mayer and M. Hayoun, Model. Simul. Mater. Sci. Eng. 9, 81 (2001).
21. M. Wilson, S. Jahn and P. A. Maden, J. Phys.: Condens. Matter 16, S2795 (2004).
22. M. M. Islam, T. Bredow and C. Minot, J. Phys. Chem. B 110, 9413 (2006).
23. V. Mauchamp et al., Phys. Rev. B 74, 115106 (2006).
24. M. Moakafi et al., Eur. Phys. J. B 64, 35 (2008).
25. W. B̈uhrer et al., J. Phys.: Condens. Matter 3, 1055 (1991).
26. W. B̈uhrer and H. Bill, Helv. Phys. Acta 50, 431 (1977).
27. A. Grzechnik et al., Solid State Chem. 154, 603 (2000).
28. A. Vegas et al., Acta Crystallogr. B 57, 151 (2001).
29. A. Vegas et al., Solid State Sci. 4, 1077 (2002).
30. W. B̈uhrer and H. Bill, J. Phys. C: Solid State Phys. 13, 5495 (1980).
31. A. Lichanot, E. Apŕa and R. Dovesi, Phys. Status Solidi B 177, 157 (1993).
32. J. C. Scḧon, Z. ́ Eancarevíc and M. Jansen, J. Chem. Phys. 121, 2289 (2004).
33. Y. N. Zhuravlev, A. B. Kosobutskii and A. S. Poplavnoi, Russ. Phys. J. 48, 138 (2005).
34. P. Azavant et al., Acta Crystallogr. B 50, 279 (1994).
35. R. D. Eithiraj et al., Phys. Status Solidi B 244, 1337 (2007).
36. H. Khachai et al., J. Phys.: Condens. Matter 21, 095404 (2009).
37. A. K. Koh, Phys. Status Solidi B 210, 3 (1999).
38. V. K. Jain and J. Shanker, Phys. Status Solidi B 114, 287 (1982).
39. S. D. Chaturvedi et al., Phys. Status Solidi B 156, 171 (1989).
40. A. Melillou and B. R. K. Gupta, Czech. J. Phys. 41, 813 (1991).
41. Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006).
42. F. Tran et al., Phys. Rev. B 75, 115131 (2007).
43. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
44. P. A. M. Dirac, Proc. Camb. Philos. Soc. 26, 376 (1930).
45. E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993).
46. P. Blaha et al., FP-L/APW+lo Programe for Calculating Crystal Properties (Techn WIEN2K, Austria, 2001).
47. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944).
48. E. Zintl, A. Harder and B. Dauth, Z. Elektrochem. 40, 588 (1934).
49. Z. Éancarevíc, J. C. Scḧon and M. Jansen, Phys. Rev. B 73, 224114 (2006).
50. A. Shukla et al., J. Chem. Phys. 108, 8521 (1998).
51. Y. Ishii, J. Marakami and M. Itoh, J. Phys. Soc. Jpn. 68, 2236 (1999).
52. R. Anthony, Solid State Chemistry and its Applications (Wiley, 1991).
53. S. P. Yatsenko, A. N. Kunzetsov and K. A. Chontonov, Inorg. Matter. 13, 4 (1977).
54. K. May, Z. Kristallogr. 94, 412 (1936).
55. D. F. C. Morris, Proc. Roy. Soc. A 242, 116 (1957).
56. D. F. C. Morris, Acta Crystallogr. 11, 163 (1950).
57. D. F. C. Morris, J. Phys. Chem. Solids 5, 264 (1958).