Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4

Computational Materials Science

Volumn 79, Issue , 2013, Pages 888-895

  Shabaev, A ^a   Hoang, Khang ^a,b   Papaconstantopoulos, D A ^a   Mehl, M J ^c   Kioussis, N ^d  

^a GEORGE MASON UNIVERSITY   (United States)

^b NORTH DAKOTA STATE UNIVERSITY   (United States)

^c NAVAL RESEARCH LABORATORY   (United States)

^d CALIFORNIA STATE UNIVERSITY   (United States)

Author keywords

First principles; Hydrogen storage; Hydrogen vacancies; Potassium borohydride; Tight binding

Indexed keywords

BOROHYDRIDES; COMPUTATIONAL STUDIES; COMPUTATIONALLY EFFICIENT; ELECTRONIC ENERGIES; FIRST PRINCIPLES; HYDROGEN VACANCIES; MEAN-SQUARE DISPLACEMENT; TIGHT BINDING;

DENSITY FUNCTIONAL THEORY; HAMILTONIANS; HYDROGEN STORAGE; MOLECULAR DYNAMICS;

HYDROGEN;

EID: 84884530730     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.06.055     Document Type: Article

References (37)

1. U. Eberle, M. Felderhoff, and F. Schüth Angew. Chem. Int. Ed. 48 2009 6608
2. S.-I. Orimo, Y. Nakamori, J.R. Eliseo, A. Züttel, and C.M. Jensen Chem. Rev. 107 2007 4111
3. A. Peles, and C.G. Van de Walle Phys. Rev. B 76 2007 214101
4. K. Hoang, and C.G. Van de Walle Phys. Rev. B 80 2009 214109
5. G.B. Wilson-Short, A. Janotti, K. Hoang, A. Peles, and C.G. Van de Walle Phys. Rev. B 80 2009 224102
6. K. Hoang, A. Janotti, and C.G. Van de Walle Angew. Chem. Int. Ed. 50 2011 10170
7. K. Hoang, A. Janotti, and C.G. Van de Walle Phys. Rev. B 85 2012 064115
8. K. Hoang, A. Janotti, and C.G. Van de Walle Phys. Chem. Chem. Phys. 14 2012 2840
9. K. Hoang, and C.G. Van de Walle Int. J. Hydrogen Energy 37 2012 5825
10. R.E. Cohen, M.J. Mehl, and D.A. Papaconstantopoulos Phys. Rev. B 50 1994 14694
11. M.J. Mehl, and D.A. Papaconstantopoulos Phys. Rev. B 54 1996 4519
12. A. Shabaev, and D.A. Papaconstantopoulos Phys. Rev. B 79 2009 064107
13. A. Shabaev, D.A. Papaconstantopoulos, M.J. Mehl, and N. Bernstein Phys. Rev. B 81 2010 184103
14. G. Renaudin, S. Gomes, H. Hagemann, L. Keller, and K. Yvon J. Alloys Comp. 375 2004 98
15. M.E. Arroyo y De Dompablo, and G. Ceder J. Alloys Comp. 364 2004 6
16. P. Vajeeston, P. Ravindran, and A. Kjekshus J. Alloys Comp. 387 2005 97
17. K.C. Kim, and D.S. Sholl J. Phys. Chem. C 114 2010 678
18. R.C. Kumar, E. Kim, and A.L. Cornelius J. Phys. Chem. C 112 2008 8452
19. X.-D. Zhang, Z.-F. Hou, Z.-Y. Jiang, and Y-Q. Hou Physica B 406 2011 2196
20. H. Hagemann, S. Gomes, G. Renaudin, and K. Yvon J. Alloys Comp. 363 2004 126
21. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
22. P.E. Blöchl Phys. Rev. B 50 1994 17953
23. G. Kresse, and J. Hafner Phys. Rev. B 59 1999 1758
24. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
25. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
26. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
27. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
28. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
29. M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein Phys. Rev. B 41 1990 10311
30. M.J. Mehl, B.M. Klein, and D.A. Papaconstantopoulos J.H. Westbrook, R.L. Fleischer, Intermetallic Compounds: Principles and Applications vol. 1 1994 Wiley London
31. M. Born, and K. Huang Dynamical Theory of Crystal Lattices 1966 Oxford Press Oxford
32. F. Birch J. Geophys. Res. 83 1978 1257
33. S.W. Wei, and M.Y. Chou Phys. Rev. Lett. 69 1992 2799
34. H.T. Stokes, D.M. Hatch, and B.J. Campbell ISOTROPY 2007 < http://www.stokes.byu.eduisotropy.html >
35. F. Kirchhoff, M.J. Mehl, N.I. Papanicolaou, D.A. Papaconstantopoulos, and F.S. Khan Phys. Rev. B 63 2001 195101
36. C.G. Van de Walle, and J. Neugebauer J. Appl. Phys. 95 2004 3851
37. H. Hemmes, A. Driessen, and R. Griessen J. Phys. C: Solid State Phys. 19 1986 3571