First-principles studies of complex hydride YMn2 H6 and its synthesis from metal hydride YMn2 H4.5

Applied Physics Letters

Volumn 98, Issue 22, 2011, Pages

  Matsuo, Motoaki ^a   Miwa, Kazutoshi ^b   Semboshi, Satoshi ^a   Li, Hai Wen ^a   Kano, Mika ^a   Orimo, Shin Ichi ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b Rd Management Section   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX ANIONS; COMPLEX HYDRIDES; ENTHALPY CHANGE; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; METAL HYDRIDES; MN ATOMS;

ATOMS; CALCULATIONS; COMPLEXATION; ELECTRONIC STRUCTURE; MANGANESE; MANGANESE COMPOUNDS; X RAY DIFFRACTION ANALYSIS;

HYDRIDES;

EID: 79958800797     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3597363     Document Type: Article

References (18)

1. Y. Nakamura, M. Shiga, and S. Kawano, Physica B & C 120, 212 (1983). 10.1016/0378-4363(83)90376-5 0378-4363
2. H. Fujii, M. Saga, and T. Okamoto, J. Less-Common Met. 0022-5088 130, 25 (1987). 10.1016/0022-5088(87)90083-X
3. I. N. Goncharenko, I. Mirebeau, A. V. Irodova, and E. Suard, Phys. Rev. B 0556-2805 56, 2580 (1997). 10.1103/PhysRevB.56.2580
4. H. Figiel, J. Przewoznik, V. Paul-Boncour, A. Lindbaum, E. Gratz, M. Latroche, M. Escorne, A. Percheron-Gúgan, and P. Mietniowski, J. Alloys Compd. 0925-8388 274, 29 (1998). 10.1016/S0925-8388(98)00566-0
5. J. Przewoznik, V. Paul-Boncour, M. Latroche, and A. Percheron- Gúgan, J. Alloys Compd. 0925-8388 225, 436 (1995). 10.1016/0925-8388(94) 07048-2
6. M. Latroche, V. Paul-Boncour, A. Percheron-Gúgan, and F. Bouree-Vigneron, J. Alloys Compd. 0925-8388 274, 59 (1998). 10.1016/S0925- 8388(98)00539-8
7. C. -Y. Wang, V. Paul-Boncour, C. -C. Kang, R. -S. Liu, S. M. Filipek, M. Dorogova, I. Marchuk, T. Hirata, A. Percheron-Gúgan, H. -S. Sheu, L. -Y. Jang, J. -M. Chen, and H. -D. Yang, Solid State Commun. 0038-1098 130, 815 (2004). 10.1016/j.ssc.2004.03.054
8. V. Paul-Boncour, S. M. Filipek, M. Dorogova, F. Bouŕe, G. Andŕ, I. Marchuk, A. Percheron-Gúgan, and R. -S. Liu, J. Solid State Chem. 0022-4596 178, 356 (2005). 10.1016/j.jssc.2004.05.066 (Pubitemid 40220286)
9. S. Orimo, Y. Nakamori, J. R. Eliseo, A. Züttel, and C. M. Jensen, Chem. Rev. 0009-2665 107, 4111 (2007). 10.1021/cr0501846 (Pubitemid 350054218)
10. P. Hohenberg and W. Kohn, Phys. Rev. 0031-899X 136, B864 (1964). 10.1103/PhysRev.136.B864
11. D. Vanderbilt, Phys. Rev. B 0556-2805 41, 7892 (1990). 10.1103/PhysRevB.41.7892
12. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
13. K. Miwa, N. Ohba, S. Towata, Y. Nakamori, and S. Orimo, Phys. Rev. B 0556-2805 69, 245120 (2004). 10.1103/PhysRevB.69.245120
14. 6 and evaluation procedure of the thermodynamic stability of the Y-Mn-H system.
15. Ph. Ghosez, X. Gonze, Ph. Lambin, and J. -P. Michenaud, Phys. Rev. B 0556-2805 51, 6765 (1995). 10.1103/PhysRevB.51.6765
16. H. Hagemann, V. D'Anna, L. M. Lawson Daku, S. Gomes, G. Renaudin, and K. Yvon, J. Phys. Chem. Solids 0022-3697 72, 286 (2011). 10.1016/j.jpcs.2011.01.001
17. The atomic radius of Mn takes two values, i.e., 1.25 and 1.31, depending on the valence of Mn.
18. K. Aoki, A. Yanagitani, and T. Masumoto, Appl. Phys. Lett. 0003-6951 52, 2122 (1988). 10.1063/1.99755