First-principles study on lithium borohydride LiBH4

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 24, 2004, Pages

  Miwa, Kazutoshi ^a   Ohba, Nobuko ^a   Towata, Shin Ichi ^a   Nakamori, Yuko ^b   Orimo, Shin Ichi ^b  

^a Rd Management Section   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ANION; CATION; HYDROGEN; LITHIUM; LITHIUM BOROHYDRIDE; LITHIUM DERIVATIVE; UNCLASSIFIED DRUG;

ANISOTROPY; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL BINDING; CHEMICAL STRUCTURE; COVALENT BOND; DIELECTRIC CONSTANT; ELECTRIC POTENTIAL; GRAVIMETRY; HEAT; IONIZATION; MASS; MEASUREMENT; PARAMETER; PHONON; PREDICTION; STRUCTURE ANALYSIS; TECHNIQUE; VIBRATION;

EID: 42749104358     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.245120     Document Type: Article

References (38)

1. B. Bogdanović and M. Schwickardi, J. Alloys Compd. 253, 1 (1997).
2. R. A. Zidan, S. Takara, A. G. Hee, and C. M. Jensen, J. Alloys Compd. 285, 119 (1999).
3. L. Zaluski, A. Zaluuka, and J. O. Ström-Olsen, J. Alloys Compd. 290, 71 (1999).
4. K. J. Gross, S. Guthrie, S. Tanaka, and G. Thomas, J. Alloys Compd. 297, 270 (1999).
5. B. Bogdanović, R. A. Brand, A. Marjanović, M. Schwickardi, and J. Tölle, J. Alloys Compd. 302, 36 (2000).
6. C. M. Jensen and K. J. Gross, Appl. Phys. A: Mater. Sci. Process. 72, 213 (2001).
7. D. Sun, T. Kiyobayashi, H. Takeshita, N. Kuriyama, and C. M. Jensen, J. Alloys Compd. 337, L8 (2002).
8. G. P. Meisner, G. G. Tibbetts, F. E. Pinkerton, C. H. Olk, and M. P. Balogh, J. Alloys Compd. 337, 254 (2002).
9. G. Sandrock, K. Gross, and G. Thomas, J. Alloys Compd. 339, 229 (2002).
10. H. Morioka, K. Kakizaki, S.-C. Chung, and A. Yamada, J. Alloys Compd. 353, 310 (2003).
11. A. Züttel, P. Wenger, S. Rentsch, P. Sudan, Ph. Mauron, and Ch. Emmenegger, J. Power Sources 118, 1 (2003).
12. J-Ph. Soulié, G. Renaudin, R. Černy, and K. Yvon, J. Alloys Compd. 346, 200 (2002).
13. P. Vajeeston, P. Ravindran, R. Vidya, H. Fjellvåg, and A. Kjekshus, Phys. Rev. B 68, 212101 (2003).
14. M. E. Arroyo y de Dompablo and G. Ceder, J. Alloys Compd. 364, 6 (2004).
15. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, ibid. 47, 10 142 (1993).
16. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, ibid. 47, 10 142 (1993).
17. P. Hohenberg and W. Kohn, Phys. Rev. 136 B864 (1964); W. Kohn and L. J. Sham, ibid. 140 A1133 (1965).
18. P. Hohenberg and W. Kohn, Phys. Rev. 136 B864 (1964); W. Kohn and L. J. Sham, ibid. 140 A1133 (1965).
19. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396(E) (1997).
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396(E) (1997).
21. D. D. Koelling and B. N. Harmon, J. Phys. C 10, 3107 (1977).
22. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
23. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
24. D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
25. A. Fukumoto and K. Miwa, Phys. Rev. B 55, 11 155 (1997).
26. K. Miwa and A. Fukumoto, Phys. Rev. B 65, 155114 (2002).
27. N. Ohba, K. Miwa, N. Nagasako, and A. Fukumoto, Phys. Rev. B 63, 115207 (2001).
28. X. Gonze and C. Lee, Phys. Rev. B 55, 10 355 (1997).
29. K. Kunc and R. M. Martin, Phys. Rev. Lett. 48, 406 (1982).
30. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
31. P. Villars and L. D. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd ed. (ASM International, Materials Park, Ohio, 1991).
32. Y. Fukai, The Metal-Hydrogen System, Vol. 21 of Springer Series in Material Science (Springer-Verlag, Berlin, 1993).
33. There are two independent atomic positions B1 and B2 (space group R3̄m, Wyckoff notation, 18h site). The calculated positions are (x,x̄,z)=(0.119, -0.119, 0.109) and (x,x̄,z) =(0.136, -0.136, 0.358) for B1 and B2, and the experimental values are (x,x̄,z)=(0.120, -0.120, 0.110) and (x,x̄,z) =(0.133, -0.133, 0.363) for B1 and B2, respectively.
34. H-B-H=103°-113°.
35. A. Aguayo and D. J. Singh, Phys. Rev. B 69, 155103 (2004).
36. Y. Nakamori and S. Orimo, J. Alloys Compd. 370, 271 (2004).
37. S. Gomes, H. Hagemann, and K. Yvon, J. Alloys Compd. 346, 206 (2002).
38. We use an fcc supercell with a lattice constant a=12 Å. The extra negative charge is compensated by the uniform background charge.