Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations

Chinese Physics B

Volumn 20, Issue 1, 2011, Pages

  Ye, Xiao Qiu ^a   Luo, De Li ^a   Sang, Ge ^a   Ao, Bing Yun ^a  

^a SCIENCE AND TECHNOLOGY ON SURFACE PHYSICS AND CHEMISTRY LABORATORY   (China)

Author keywords

complex aluminohydrides; density functional theory; electronic structures; Hydrogen storage material

Indexed keywords

ALANATES; BAND GAPS; COMPLEX ALUMINOHYDRIDES; FIRST-PRINCIPLES CALCULATION; FORMATION ENTHALPY; HYDROGEN DENSITIES; HYDROGEN STORAGE MATERIAL; HYDROGEN-STORAGE MATERIALS; LARGE BAND; MUTUAL INTERACTION; PLANE-WAVE PSEUDOPOTENTIAL METHOD;

ALUMINUM; BARIUM; COMPLEXATION; DENSITY FUNCTIONAL THEORY; DEUTERIUM COMPOUNDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; ENTHALPY; HYDROGEN; STORAGE (MATERIALS);

HYDROGEN STORAGE;

EID: 79952392119     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/20/1/017102     Document Type: Article

References (43)

1. Bogdanovic B and Schwickardi M 1997 J. Alloys Compd. 253 1
2. Hauback B C 2008 Z. Kristallogr. 223 636
3. Graetz J, Lee Y, Reilly J J, Park S and Vogt T 2005 Phys. Rev. B 71 184115
4. Zhu G L, Shu D, Dai Y B, Sun B D and Wang J 2009 Acta Phys. Sin. 58 S210 (in Chinese)
5. Chen L J, Hou Z F, Zhu Z Z and Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese)
6. Ashby E C, Sanders J R, Claudy P and Schwartz R D 1973 Inorg. Chem. 12 2860
7. Zhou J J, Chen Y G, Wu C L, Zheng X, Fang Y C and Gao T 2009 Acta Phys. Sin. 58 4853
8. Brinks H W, Hauback B C, Jensen C M and Zidan R 2005 J. Alloys Compd. 392 27
9. Brinks H W, Istad-Lem A and Hauback B C 2006 J. Phys. Chem. B 110 25833
10. Grove H, Brinks H W, Heyn R H, Wu F J, Opalka S M, Tang X, Laube B L and Hauback B C 2008 J. Alloys Compd. 455 249
11. Grove H, Brinks H W, Løvvik O M, Heyn R H and Hauback B C 2008 J. Alloys Compd. 460 64
12. Løvvik O M and Swang O 2005 J. Alloys Compd. 404 757
13. Yoshino M, Komiya K, Takahashi Y, Shinzato Y, Yukawa H and Morinaga M 2005 J. Alloys Compd. 404 185
14. Orgaz E, Membrillo A, Castaneda R and Aburto A 2005 J. Alloys Compd. 404-406 176
15. Song Y, Singh R and Guo Z X 2006 J. Phys. Chem. B 110 6906
16. Ke X Z, Kuwabara A and Tanaka I 2005 Phys. Rev. B 71 184107
17. Wang Y, Yan J A and Chou M Y 2008 Phys. Rev. B 77 014101
18. van Setten M J, Popa V A, de Wijs G A and Brocks G 2007 Phys. Rev. B 75 035204
19. Klaveness A, Vajeeston P, Ravindran P, Fjellvg H and Kjekshus A 2006 Phys. Rev. B 75 094122
20. Zhang Q A, Nakamura Y, Oikawa K, Kamiyama T and Akiba E 2002 Inorg. Chem. 41 6941
21. 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
22. Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Cond. Matter 14 2717
23. Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768
24. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
25. Hu C H, Chen D M, Wang Y M, Xu D S and Yang K 2007 Phys. Rev. B 75 224108
26. Graetz J, Chaudhuri S, Lee Y, Vogt T, Muckerman J T and Reilly J J 2006 Phys. Rev. B 74 214114
27. Sun S T, Ke X Z, Chen C F and Tanaka I 2009 Phys. Rev. B 79 0241041
28. Brinks H W, Brown C, Jensen C M, Graetz J, Reilly J J and Hauback B C 2007 J. Alloys Compd. 441 364
29. Haubacka B C, Brinks H W and Fjellvg H 2002 J. Alloys Compd. 346 184
30. Brinks H W and Hauback B C 2003 J. Alloys Compd. 354 143
31. Zhang Q A, Nakamura Y, Oikawa K, Kamiyama T and Akiba E 2003 J. Alloys Compd. 361 180
32. Hauback B C, Brinks H W, Jensenb C M, Murphyb K and Maelanda A J 2003 J. Alloys Compd. 358 142
33. Hauback B C, Brinks H W, Heyn R H, Blom R and Fjellvg H 2005 J. Alloys Compd. 394 35
34. Song Y and Guo Z X 2006 Phys. Rev. B 74 195120
35. Singh D J 2005 Phys. Rev. B 71 216101
36. Vajeeston P, Ravindran P, Kjekshus A and Fjellvag H 2005 Phys. Rev. B 71 216102
37. Løvvik O M, Opalka S M, Brinks H W and Hauback B C 2004 Phys. Rev. B 69 134117
38. Grochala W and Edwards P P 2004 Chem. Rev. 104 1283
39. Miwa K, Ohba N, Towata S, Nakamori Y and Orimo S 2004 Phys. Rev. B 69 245120
40. Graetz J, Reilly J J, Kulleck J G and Bowman R C 2007 J. Alloys Compd. 446 271
41. Claudy P, Bonnetot B, Letoffe J M and Turck G 1978 Thermochim Acta 27 213
42. Chen J, Kuriyama N, Xu Q, Takeshita H T and Sakai T 2001 J. Phys. Chem. B 105 11214
43. Liu X F, Asano K, Sakaki K, Nakamura Y, Enoki H and Akiba E 2008 J. Phys. Chem. C 112 17423