First principle investigations of the physical properties of hydrogen-rich MgH2

Physica Scripta

Volumn 88, Issue 6, 2013, Pages

  Zarshenas, Mohammed ^a   Ahmed, R ^a   Kanoun, Mohammed Benali ^b   Ul Haq, Bakhtiar ^a   Mat Isa, Ahmad Radzi ^a   Goumri Said, Souraya ^b  

^a UNIVERSITI TEKNOLOGI MALAYSIA   (Malaysia)

^b KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENERGY GAP; HYDRIDES; OPTICAL PROPERTIES; PERTURBATION TECHNIQUES; SPECIFIC HEAT;

DENSITY FUNCTIONAL PERTURBATION THEORY; DENSITY FUNCTIONALS; ELECTRONIC AND OPTICAL PROPERTIES; EXCHANGE-CORRELATION POTENTIAL; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN DENSITIES; MAGNESIUM HYDRIDE; STRUCTURAL PARAMETER;

MAGNESIUM COMPOUNDS;

EID: 84890587164     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/88/06/065704     Document Type: Article

References (65)

1. Schüth F, Bogdanovic B and Felderhoff M 2004 Chem. Commun. 20 2249 (Pubitemid 39549315)
2. Novakovi N, Radisavljevi I, Colognesi D, Ostoji S and Ivanovi N 2007 J. Phys.: Condens. Matter 19 406211 (Pubitemid 47457973)
3. Schlapbach L and Zuttel A 2001 Nature 414 353 (Pubitemid 33097818)
4. Bogdanovi B, Hartwig T and Spliethoff B 1993 Int. J. Hydrogen Energy 18 575
5. Zaluska A, Zaluski L and Ströme-Olsen J 1999 J. Alloys Compounds 288 217
6. Zuttel A 2003 Mater. Today 6 24
7. Sakintuna B, Lamari-Darkrim F and Hirscher M 2007 Int. J. Hydrogen Energy 32 1121 (Pubitemid 46777202)
8. Bobet J, Even C, Nakamura Y, Akiba E and Darriet B 2000 J. Alloys Compounds 298 279 (Pubitemid 32212908)
9. Berlouis L et al 2001 J. Mater. Res. 16 45
10. Novakovic J G, Brdaric T, Novakovic N, Matovic L, Montone A and Mentus S 2007 Mater. Sci. Forum 555 343
11. Liang G and Schulz R 2003 J. Mater. Sci. 38 1179
12. Pranevicius L, Milcius D and Templier C 2009 Int. J. Hydrogen Energy 34 5131
13. Bassetti A, Bonetti E, Pasquini L, Montone A, Grbovic J and Vittori M A 2005 Eur. Phys. J. B 43 19 (Pubitemid 40877076)
14. Oelerich W, Klassen T and Bormann R 2001 J. Alloys Compounds 315 237 (Pubitemid 32195868)
15. Schimmel H G, Johnson M R, Kearley G J, Ramirez-Cuesta A J, Huot J and Mulder F M 2005 J. Alloys Compounds 393 1 (Pubitemid 40466717)
16. Stander C and Pacey R 1978 J. Phys. Chem. Solids 39 829
17. Noritake T et al 2002 Appl. Phys. Lett. 81 2008
18. Du A, Smith S and Lu G 2007 J. Phys. Chem. C 111 8360 (Pubitemid 47012691)
19. Novakovic N, Matovic L, Grbovic J N, Manasijevic M and Ivanovic N 2009 Mater. Sci. Eng. B 165 235
20. Schimmel H, Kearley G, Huot J and Mulder F 2005 J. Alloys Compounds 404-406 235 (Pubitemid 41693410)
21. Du A, Smith S, Yao X and Lu G 2005 J. Phys. Chem. B 109 18037
22. Song Y, Guo Z and Yang R 2004 Phys. Rev. B 69 0942051
23. Shang C, Bououdina M, Song Y and Guo Z 2004 Int. J. Hydrogen Energy 29 73
24. Vegge T, Hedegaard-Jensen L, Bonde J, Munter T and Norskov J 2005 J. Alloys Compounds 386 1
25. Dai J H, Song Y and Yang R 2011 Int. J. Hydrogen Energy 36 12939
26. Larsson P, Moyses C A, Larsson J, Jena P and Ahuja R 2008 Proc. Natl Acad. Sci. USA 105 8227 (Pubitemid 351904739)
27. Ramzan M, Lebe'gue S and Ahuja R 2010 Int. J. Hydrogen Energy 35 10373
28. Paik B, Walton A, Mann V, Book D, Jones I P and Harris I R 2012 Appl. Phys. Lett. 100 193902
29. Yamamoto K, Higuchi K, Kajioka H, Sumida H, Orimo S and Fujii H 2002 J. Alloys Compounds 330-332 352 (Pubitemid 33147025)
30. Ohba N, Miwa K, Noritake T and Fukumoto A 2004 Phys. Rev. B 70 35102
31. He Z X and Pong W 1990 Phys. Scr. 41 930
32. Krasko G 1982 Metal-Hydrogen Systems (New York: Pergamon)
33. Vajeeston P, Ravindran P, Kjekshus A and Fjellvag H 2002 Phys. Rev. Lett. 89 175506
34. Araujo C M and Ahuja R 2005 J. Alloys Compounds 404-406 220 (Pubitemid 41688644)
35. van Setten M J, Pop V A, de Wijs G A and Brocks G 2007 Phys. Rev. B 75 35204
36. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
37. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
38. Engel E and Vosko S H 1993 Phys. Rev. B 47 13164
39. Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
40. Wu Z and Cohen R E 2006 Phys. Rev. B 73 235116 (Pubitemid 43912045)
41. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna: Vienna University of Technology)
42. Becke A D and Johnson E R 2006 J. Chem. Phys. 124 221101 (Pubitemid 43893829)
43. Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567 (Pubitemid 40778242)
44. Vanderbilt D 1990 Phys. Rev. B 41 7892
45. Villars P and Calvert L D 1986 Peason's Handbook of Crystallographic Data for Intermetallic Phases 2nd edn (Materials Park, OH: American Society for Metals)
46. Murnaghan F D 1944 Proc. Natl Acad. Sci. USA 30 5390
47. Born M and Hang K 1982 Dynamical Theory and Experiments I (Berlin: Springer)
48. Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J and Eriksson O 1998 J. Appl. Phys. 84 4891
49. Yu R and Lam P 1988 Phys. Rev. B 37 8730
50. Westerwaal R et al 2008 Thin Solid Films 516 4351
51. Becke A D 1988 Phys. Rev. A 38 3098
52. Becke A D 1992 J. Chem. Phys. 96 2155
53. Perdew J P 1991 Electronic Structure of Solids 1991 ed P Ziesche and H Eschrig (Berlin: Akademie) p 11
54. Griffiths D J 2005 Introduction to Quantum Mechanics 2nd edn p 207
55. Ahmed R et al 2007 Comput. Mater. Sci. 39 580 (Pubitemid 46602946)
56. Amrani B 2007 Comput. Mater Sci. 40 66 (Pubitemid 46736015)
57. Novakovic N, Novakovic J G, Matovic L, Manasijevic M, Radisavljevic I, Mamula B P and Ivanovic N 2010 Int. J. Hydrogen Energy 35 598
58. Payne M C, Teter M P, Allan D C, Arias T A and Joannopolos J D 1992 Rev. Mod. Phys. 64 1045
59. Sanchez-Portal D, Artacho E and Soler J M 1995 Solid State Commun. 95 685
60. Mulliken R S 1955 J. Chem. Phys. 23 1833
61. Hirshfeld F L 1977 Theor. Chem. Acc. 44 129
62. Chen Z X, Chen Y and Jiang Y S 2002 J. Phys. Chem. B 106 9986 (Pubitemid 35390037)
63. Kanoun-Bouayed N, Kanoun M B and Goumri-Said S 2011 Cent. Eur. J. Phys. 9 205
64. Isidorsson J, Giebels I A M E, Arwin H and Griessen R 2003 Phys. Rev. B 68 115112
65. Ellinger F H, Holley J C E, McInteer B B, Pavone D, Potter R M, Staritzky E and Zachariasen W H 1955 J. Am. Chem. Soc. 77 2647