Protons in perovskite nitrides and oxide nitrides: A first principles study of ThTaN 3 and SrTaO 2N

Solid State Communications

Volumn 152, Issue 20, 2012, Pages 1921-1923

  Polfus, Jonathan M ^a   Haugsrud, Reidar ^a  

^a UNIVERSITY OF OSLO   (Norway)

Author keywords

A. Nitrides; A. Oxide nitrides; C. Electronic structure; D. Proton transport

Indexed keywords

ANION VACANCY; DEFECT CALCULATIONS; DOPED MATERIALS; FIRST-PRINCIPLES STUDY; NITRIDE IONS; OXIDE IONS; PEROVSKITE OXIDES; PROTON CONDUCTING CERAMIC; PROTON TRANSPORT; SRZRO;

ELECTRONIC STRUCTURE; NEGATIVE IONS; PEROVSKITE; PROTONS; THERMODYNAMICS; WATER ABSORPTION;

NITRIDES;

EID: 84865795820     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2012.07.010     Document Type: Article

References (26)

1. T. Takahashi, and H. Iwahara Rev. Chim. Miner. 17 1980 243 253
2. T. Norby, M. Wideroe, R. Glöckner, and Y. Larring Dalton Trans. 2004 3012 3018
3. K.D. Kreuer Annu. Rev. Mater. Res. 33 2003 333 359
4. R. Haugsrud, and C. Kjolseth J. Phys. Chem. Solids 69 2008 1758 1765
5. R. Haugsrud, and T. Norby Nat. Mater. 5 2006 193 196
6. P. Bacher, P. Antoine, R. Marchand, P. Lharidon, Y. Laurent, and G. Roult J. Solid State Chem. 77 1988 67 71
7. N.E. Brese, and F.J. DiSalvo J. Solid State Chem. 120 1995 378 380
8. S.F. Matar, and G. Demazeau J. Solid State Chem. 183 2010 994 999
9. S.J. Clarke, B.P. Guinot, C.W. Michie, M.J.C. Calmont, and M.J. Rosseinsky Chem. Mater. 14 2002 288 294
10. P.E. Blöchl Phys. Rev. B 50 1994 17953 17979
11. G. Kresse, and J. Hafner Phys. Rev. B 48 1993 13115 13118
12. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169 11186
13. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758 1775
14. D. Yamasita, T. Takata, M. Hara, J.N. Kondo, and K. Domen Solid State Ionics 172 2004 591 595
15. A. Ahtee, M. Ahtee, A.M. Glazer, and A.W. Hewat Acta Crystallogr. B 32 1976 3243 3246
16. Y.S. Lee, J.S. Lee, T.W. Noh, D.Y. Byun, K.S. Yoo, K. Yamaura, and E. Takayama-Muromachi Phys. Rev. B 67 2003 113101-1 113101-4
17. A. Kuwabara Sci. Technol. Adv. Mater. 8 2007 519 523
18. J.M. Polfus, T.S. Bjorheim, T. Norby, and R. Haugsrud Phys. Chem. Chem. Phys 14 2012 11808 11815
19. M.E. Björketun, P.G. Sundell, and G. Wahnström Faraday Discuss. 134 2007 247 265
20. C.S. Shi, M. Yoshino, and M. Morinaga Solid State Ionics 176 2005 1091 1096
21. F. Krug, and T. Schober J. Am. Ceram. Soc. 80 1997 794 796
22. E. Gunther, R. Hagenmayer, and M. Jansen Z. Anorg. Allg. Chem. 626 2000 1519 1525
23. J. Heyd, G.E. Scuseria, and M. Ernzerhof J. Chem. Phys. 118 2003 8207 8215
24. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
25. T. Schober Solid State Ionics 145 2001 319 324
26. S.H. Elder, F.J. Disalvo, L. Topor, and A. Navrotsky Chem. Mater. 5 1993 1545 1553