Hydration properties of BaSn0.875 M0.125 O3-δ substituted by large dopants (M=In, Y, Gd, and Sm) from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 18, 2008, Pages

  Bévillon, Émile ^a   Geneste, Grégory ^a  

^a ECOLE CENTRALE PARIS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 43949115937     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.184113     Document Type: Article

References (42)

1. W. Münch, G. Seifert, K. D. Kreuer, and J. Maier, Solid State Ionics 86-88, 647 (1996). 0167-2738
2. W. Münch, G. Seifert, K. D. Kreuer, and J. Maier, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(97)00085-4 97, 39 (1997).
3. W. Münch, K. D. Kreuer, G. Seifertli, and J. Majer, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(99)00156-3 125, 39 (1999).
4. F. Shimojo, K. Hoshino, and H. Okazaki, Solid State Ionics 113-115, 319 (1998). 0167-2738
5. F. Shimojo and K. Hoshino, Solid State Ionics 145, 421 (2001). 0167-2738
6. M. E. Björketun, P. G. Sundell, and G. Wahnström, Faraday Discuss. FDISE6 0301-7249 10.1039/b602081j 134, 247 (2007).
7. See, for instance (Ref.) and C. Shi, M. Yoshino, and M. Morinaga, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2004.12.011 176, 1091 (2005)
8. for zirconates and P. Erhart and K. Albe, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2801011 102, 084111 (2007) for barium titanate.
9. M. E. Björketun, P. G. Sundell, G. Wahnström, and D. Engberg, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2005.09.044 176, 3035 (2005).
10. M. E. Björketun, P. G. Sundell, and G. Wahnström, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.054307 76, 054307 (2007).
11. P. H. Borse, J. S. Lee, and H. G. Kim, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2401040 100, 124915 (2006).
12. E. Bevillon and G. Geneste, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.214106 75, 214106 (2007).
13. K. D. Kreuer, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(99) 00188-5 125, 285 (1999).
14. T. Schober, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(98) 00112-X 109, 1 (1998).
15. P. Murugaraj, K. D. Kreuer, T. He, T. Schober, and J. Maier, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(97)00102-1 98, 1 (1997).
16. E. Bévillon, G. Geneste, A. Chesnaud, Y. Wang, and G. Dezanneau, Ionics IONIFA 0947-7047 (to be published).
17. S. B. Zhang and J. E. Northrup, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.67.2339 67, 2339 (1991).
18. A. García and J. E. Northrup, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.1131 74, 1131 (1995).
19. C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1682673 95, 3851 (2004).
20. C. Persson, Y.-J. Zhao, S. Lany, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.035211 72, 035211 (2005).
21. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
22. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (http://www.abinit.org) .
23. See, also, X. Gonze, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002).
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
25. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991)
26. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.8861 43, 8861 (1991).
27. T. Maekawa, K. Kurosaki, and S. Yamanaka, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2005.08.032 416, 214 (2006).
28. G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4014 51, 4014 (1995).
29. J. X. Zheng, G. Ceder, T. Maxisch, W. K. Chim, and W. K. Choi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.104112 75, 104112 (2007).
30. P. G. Sundell, M. E. Björketun, and G. Wahnström, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.104112 73, 104112 (2006).
31. T. Norby, M. Wideroe, R. Glöckner, and Y. Larring, Dalton Trans. DTARAF 1477-9226 19, 3012 (2004).
32. K. D. Kreuer, Annu. Rev. Mater. Res. ARMRCU 1531-7331 10.1146/annurev.matsci.33.022802.091825 33, 333 (2003).
33. J. F. Janak, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.7165 18, 7165 (1978).
34. A. Zywietz, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.15166 59, 15166 (1999).
35. R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739476001551 32, 751 (1976).
36. M. A. Gomez, M. A. Griffin, S. Jindal, K. D. Rule, and V. R. Cooper, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2035099 123, 094703 (2005).
37. C. Shi, M. Yoshino, and M. Morinaga, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2004.12.011 176, 1091 (2005).
38. R. Hempelmann, Physica B (Amsterdam) 226, 72 (1996). 0921-4526
39. A. Longo, F. Giannici, A. Balerna, C. Ingrao, F. Deganello, and A. Martorana, Chem. Mater. CMATEX 0897-4756 10.1021/cm0615018 18, 5782 (2006).
40. F. Giannici, A. Longo, F. Deganello, A. Balerna, A. S. Arico, and A. Martorana, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2007.01.015 178, 587 (2007).
41. R. Glöckner, M. S. Islam, and T. Norby, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(99)00070-3 122, 145 (1999).
42. R. A. Davies, M. S. Islam, and J. D. Gale, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(99)00244-1 126, 323 (1999).