Structure and energetics for an additional H absorbed into superionic phase of CsHSO4 by a first-principles study

Physica Status Solidi (B) Basic Research

Volumn 245, Issue 4, 2008, Pages 657-665

  Ma, Yongjun ^a   Ke, Xuezhi ^a  

^a EAST CHINA NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 55649114256     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.200743168     Document Type: Article

References (38)

1. A. I. Baranov, L. A. Shuvalov, and N. M. Shchagina, JETP Lett. 36, 459 (1982).
2. S. M. Haile, D. A. Boysen, C. R. I. Chisholm, and R. B. Merle, Nature (London) 410, 910 (2001).
3. X. Ke and I. Tanaka, Phys. Rev. B 69, 165114 (2004).
4. B.V. Merinov, Solid State Ionics 84, 89 (1996)
5. B. C. Wood and N. Marzari, Phys. Rev. B 76, 134301 (2007).
6. W. Münch, K. D. Kreuer, U. Traub, and J. Maier, Solid State Ion. 77, 10 (1995).
7. W. Münch, K. D. Kreuer, U. Traub, and J. Maier, J. Mol. Struct. 381, 1 (1996).
8. C. R. I. Chisholm, thesis, California Institute of Technology, Pasadena, California (2003).
9. C. R. I. Chisholm, Y. H. Jang, S. M. Haile, and W. A. Goddard III, Phys. Rev. B 72, 134103 (2005).
10. Z. Jirak, M. Dlouha, S. Vratislav, A. M. Balagurov, A. I. Beskrovnyi, V. I. Gordelii, I. D. Datt, and L. A. Shuvalov, phys. stat. sol. (a) 100, K117 (1987).
11. B. V. Merinov, A. I. Baranov, L. A. Shuvalov, and B. A. Maksimov, Kristallografiya 32, 86 (1987).
12. A. V. Belushkin, W. I. F. David, R. M. Ibberson, and L. A. Shuvalov, Acta Crystallogr. 47, 161 (1991).
13. A. V. Belushkin, C. J. Carlile, W. I. F. David, R. M. Ibberson, L. A. Shuvalov, and W. Zajac, Physica 174, 268 (1991).
14. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
15. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
16. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
17. S. Meng, E. G. Wang, and S. Gao, Phys. Rev. B 69, 195404 (2004).
18. J. Yang, S. Meng, L. F. Xu, and E. G. Wang, Phys. Rev. B 71, 035413 (2005).
19. J. Yang and E. G. Wang, Phys. Rev. B 73, 035406 (2006).
20. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
21. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
22. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
23. M. Leslie and M. J. Gillan, J. Phys. C, Solid State Phys. 18, 973 (1985).
24. G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995).
25. P. A. Schultz, Phys. Rev. Lett. 84, 1942 (1999).
26. M. Komukae, T. Osaka, Y. Makita, T. Ozaki, K. Itoh, and E. Nakamura, J. Phys. Soc. Jpn. 50, 3187 (1981). In the paper, thedielectric constant for the phase II is about 10. Since the dielectric constant for the phase I [superionic phase] was not found, we took this value as an approximate input.
27. J. C. Badot and Ph. Colomban, Solid State Ionics 35, 143 (1989).
28. B. V. Merinov, Crystallogr. Rep. 42, 906 (1997)
29. [translated from: Kristallografiya 42, 982 (1997)].
30. B. V. Merinov, Sov. Phys. Crystallogr. 32, 47 (1987).
31. S. B. Zhang and J. E. Northrup, Phys. Rev. Lett. 67, 2339 (1991).
32. J. Neugebauer and C. G. Van de Walle, Phys. Rev. Lett. 75, 4452 (1995).
33. A. Janotti, S. B. Zhang, S. H. Wei, and C. G. Van de Walle, Phys. Rev. Lett. 89, 086403 (2002).
34. M. Yoshino, Y. liu, K. Tatsumi, I. Tanaka, M. Morinaga, and H. Adachi, Mater. Trans. 43, 1444 (2002).
35. J. X. Zheng, G. Ceder, T. Maxisch, W. K. Chim, and W. K. Choi, Phys. Rev. B 73, 104101 (2006).
36. S. T. Pantelides, D. J. Mickish, A. B. Kunz, Phys. Rev. B 10, 5203 (1974), and references therein.
37. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
38. 3) was used [Phys. Rev. B 69, 165114 (2004)].