Structural, electronic properties and heat of formation of Mg 2FeH 6 complex hydride: An ab initio study

Physica Scripta

Volumn 86, Issue 1, 2012, Pages

  Zareii, S M ^a,b   Sarhaddi, R ^a  

^a UNIVERSITY OF BIRJAND   (Iran)

^b BIRJAND UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ATOMIC POSITIONS; CHARGE DENSITY DISTRIBUTIONS; COHESIVE ENERGIES; COMPLEX HYDRIDES; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY OF STATE; ELECTRONIC STRUCTURE CALCULATIONS; ENERGETIC PROPERTIES; FORMATION ENTHALPY; FP-LAPW+LO; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVES; HEAT OF FORMATION; IONIC BONDING; LOCAL ORBITALS; PLANE WAVE; PSEUDOPOTENTIALS; STRUCTURAL PARAMETER; X-POINT;

DENSITY FUNCTIONAL THEORY; ELASTIC WAVES; ELECTRONIC STRUCTURE; LITHIUM COMPOUNDS; PARAMAGNETISM; THERMOCHEMISTRY;

ELECTRONIC PROPERTIES;

EID: 84862729255     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/86/01/015701     Document Type: Article

References (50)

1. Ball M and Wietschel M 2009 The Hydrogen Economy: Opportunities and Challenges (Cambridge: Cambridge University Press)
2. Broom D P 2010 Hydrogen Storage Materials: The Characterization of their Storage Properties (Berlin: Springer)
3. Liang G, Huot J, Boily S and Schulz R 2000 J. Alloys Compd. 305 239
4. Zhou H L, Yu Y, Zhang H F and Gao T 2011 Eur. Phys. J. B 79 283
5. Zhang J, Huang Y N, Long C G, Zhou D W and Liu J S 2010 Mater. Sci. Poland 28 357
6. Menon V C and Komarneni S 1998 J. Porous Mater 5 43
7. Yürüm Y, Taralp A and Veziroglu T N 2009 Int. J. Hydrog. Energy 34 3784
8. Schlapbach L 1988 Hydrogen in Intermetallic Compounds I: Electronic, Thermodynamic and Crystallographic Properties, Preparation vol 63 (Berlin: Springer)
9. Fukai Y 2005 The MetalHydrogen System: Basic Bulk Properties (Berlin: Springer)
10. Orimo S, Nakamori Y, Eliseo J R, Züttel A and Jensen C M 2007 Chem. Rev. 107 4111 (Pubitemid 350054218)
11. Jensen C, Yang Y and Chou M Y 2008 Alanates as hydrogen storage materials Solid-state Hydrogen Storage: Materials and Chemistry ed G Walker (Cambridge: Woodhead Publishing) pp 48291
12. Yvon K and Buschow K H J 2004 Encyclopedia of Materials: Science and Technology (Oxford: Elsevier)
13. Zhang J, Zhou D W, Peng P and Liu J S 2008 Physica B 403 4217
14. Zhang J, Zhou D W, He L P, Peng P and Liu J S 2009 J. Phys. Chem. Solids 70 32
15. Sakintuna B, Lamari-Darkrim F and Hirscher M 2007 Int. J. Hydrog. Energy 32 1121 (Pubitemid 46777202)
16. Li S l, Tang S l, Liu Y, Peng S and CUI J 2010 Trans. Nonferr. Met. Soc. China 20 2281
17. Li Q, Liu J, Chou K C, Lin G W and Xu K D 2008 J. Alloys Compounds 466 146
18. Zhang X Z, Yang R, Qu J L, Zhao W, Xie L, Tian W H and Li X G 2010 Nanotechnology 21 095706
19. Polanski M, Nielsen T K, Cerenius Y, Bystrzycki J and Jensen T R 2010 Int. J. Hydrog. Energy 35 3578
20. van Setten J M, de Wijs G A and Brocks G 2007 Phys. Rev. B 76 075125
21. Van Setten M J, De Wijs G A, Popa V A and Brocks G 2005 Phys. Rev. B 72 073107 (Pubitemid 43406208)
22. Velikokhatnyi O I and Kumta P N 2007 Mater. Sci. Eng. B 140 114 (Pubitemid 46935510)
23. Giannozzi P et al 2009 J. Phys.: Condens. Matter 21 395502
24. Didisheim J J, Zolliker P, Yvon K, Fischer P, Schefer J, Gubelmann M and Williams A F 1984 Inorg. Chem. 23 1953
25. Parker S F, Williams K P J, Bortz M and Yvon K 1997 Inorg. Chem. 36 5218
26. Yvon K and Renaudin G 2005 Hydrides: Solid State Transition Metal Complexes vol 3 (New York: Wiley) p 1814
27. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
28. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
29. Blaha P, Schwarz K, Madsen G K H, Kvanicka D and Luitz J 2001 An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Wien: Vienna University of Technology)
30. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
31. Vanderbilt D 1990 Phys. Rev. B 41 7892
32. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
33. Blochl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16223
34. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
35. Head J D and Zerner M C 1985 Chem. Phys. Lett. 122 264
36. Feynman R P 1939 Phys. Rev. B 56 340
37. Orgaz E and Aburto A 2008 J. Phys. Chem. C 112 15586
38. Myers W R, Wang L W, Richardosn T J and Rubin M D 2002 J. Appl. Phys. 91 4879 (Pubitemid 34598941)
39. Orgaz E and Gupta M 1993 J. Phys.: Condens. Matter 5 6697
40. Halilov S V, Singh D J, Gupta M and Gupta R 2004 Phys. Rev. B 70 195117 (Pubitemid 40139496)
41. Principi G, Agresti F, Maddalena A and Russo S L 2009 Energy 34 2087
42. Takahashi Y, Yukawa H and Morinaga M 1996 J. Alloys Compounds 242 98
43. Yang J, Sudik A and Wolverton C 2007 J. Alloys Compounds 430 334 (Pubitemid 46209700)
44. Soubeyroux J L, Fruchart D, Mikou A, Pezat M and Darriet B 1984 Mater. Res. Bull. 19 1119 (Pubitemid 15420429)
45. Zolliker P, Yvon K, Fischer P and Schefer J 1985 Inorg. Chem. 24 4177
46. Gonzalez F I, Meyer G O and Gennari F C 2007 J. Alloys Compounds 464 111
47. Medvedeva N I, Gornostyrev Y N, Novikov D L, Mryasov O N and Freeman A J 1998 Acta Mater. 46 3433
48. Kittel C 2005 Introduction to Solid State Physics (New York: Wiley)
49. Bortz M, Bertheville B, Böttger G and Yvon K 1999 J. Alloys Compounds 287 L4L6
50. Vajeeston P, Ravindran P, Kjekshus A and Fjellvåg H 2002 Phys. Rev. Lett. 89 175506