Atomistic simulation of pure and doped BaSnO3

Journal of Physical Chemistry C

Volumn 113, Issue 47, 2009, Pages 20486-20492

  Wang, Y Z ^a   Bevillon, E ^a   Chesnaud, A ^b   Geneste, G ^a   Dezanneau, G ^a  

^a LABORATOIRE STRUCTURES   (France)

^b PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANION CONDUCTION; ATOMISTIC SIMULATIONS; CELL PARAMETER; DENSITY FUNCTIONAL THEORY CALCULATIONS; DOPING ATOMS; ENERGETIC ASPECT; EXPERIMENTAL DATA; ION MIGRATION; PEROVSKITE STRUCTURES; REDOX PROPERTY; SEMI-EMPIRICAL; SMALL SIZE; SOLUTION ENERGY; TRIVALENT CATIONS;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); OXIDE MINERALS; OXYGEN; PEROVSKITE;

OXYGEN VACANCIES;

EID: 71049115453     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9054878     Document Type: Article

References (43)

1. Murugaraj, P.; Kreuer, K. D.; He, T.; Schober, T.; Maier, J. Solid State Ionics 1997, 98, 1.
2. Schober, T. Solid State Ionics 1998, 109, 1.
3. Kreuer, K. D. Solid State Ionics 1999, 125, 285.
4. Cerda, J.; Arbiol, J.; Dezanneau, G.; Diaz, R.; Morante, J. R. Sens. Actuators, B 2002, 84, 21.
5. Manorama, S. V.; Reddy, C. V. G.; Rao, V. J. Appl. Surf. Sci. 2001, 174, 93.
6. Borse, P. H; Lee, J. S; G.Kim, H J. Appl. Phys. 2006, 100, 124915.
7. Yuan, Y.; Lv, J.; Jiang, X.; Li, Z.; Yu, T.; Zou, Z.; Ye, J. Appl. Phys. Lett. 2007, 91, 094107.
8. Bevillon, E.; Geneste, G. Phys. Rev. B 2007, 75, 214106.
9. Bevillon, E.; Gregory, G. Phys. Rev. B 2008, 77, 184113.
10. (a) Hines, R. I.; Allan, N. L.; Flavell, W. R J. Chem. Soc., Faraday Trans. 1996, 92 (12), 2057-2063.
11. (b) Hines, R. I.; Allan, N. L.; Flavell, W. R J. Chem. Soc., Faraday Trans. 1996, 92, 7.
12. Islam, M. S. J. Mater. Chem. 2000, 10, 1027.
13. Davies, R. A.; Islam, M. S.; Gale, J. D. Solid State Ionics 1999, 126, 323.
14. Glockner, R.; Islam, M. S.; Norby, T. Solid State Ionics 1999, 122, 145.
15. Khan, M. S.; Islam, M. S.; Bates, D. R. J. Phys. Chem. B 1998, 102, 3099.
16. Berry, F. J.; Moore, E.; Mortimer, M.; Ren, X.; Heap, R.; Slater, P.; Thomas, M. F. J. Solid State Chem. 2008, 181, 2185.
17. Pirzada, M.; Grimes, R. W.; Minervini, L.; Maguire, J. F.; Sickafus, K. E. Solid State Ionics 2001, 140, 201.
18. Minervini, L.; Zacate, M. O.; Grimes, R. W. Solid State Ionics 1999, 116, 339.
19. Lewis, G. V.; Catlow, C. R. A. J. Phys. Chem. Solids 1986, 47, 89.
20. Gale, J. D. J. Chem. Soc., Faraday Trans. 1997, 93, 629.
21. Ordejσn, P.; Artacho, E.; Soler, J. M. Phys. Rev. B 1996, 53, R10441.
22. Soler, J. M.; Artacho, E.; Gale, J. D; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745.
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
24. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
25. Björketun, M. E.; Sundell, P. G.; Wahnstrom, G. Phys. Rev. B 2007, 76, 054307.
26. Sundell, P. G.; Björketun, M. E.; Wahnstrom, G. Phys. Rev. B 2006, 73, 104112.
27. Catlow, C. R. A.; Corish, J.; Jacobs, P. W. M.; Lidiard, A. B. J. Phys. C: Solid State Phys. 1981, 14, L121.
28. Zacate, M. O.; Minervini, L.; Bradfield, D. J.; Grimes, R. W.; Sickafus, K. E. Solid State Ionics 2000, 128, 243.
29. Bevillon, E.; Chesnaud, A.; Wang, Y.; Dezanneau, G.; Geneste, G. J. Phys.: Condens. Matter 2008, 145217.
30. Maekawa, T.; Kurosaki, K.; Yamanaka, S. J. Alloys Compd. 2006, 416, 214.
31. Allan, N. L.; Barron, T. H. K.; Bruno, J. A. O. J. Chem. Phys. 1996, 105, 8300.
32. Shima, D.; Haile, S. M. Solid State Ionics 1997, 97, 443.
33. Geneste, G.; Morillo, J.; Finocchi, F. J. Chem. Phys. 2005, 122, 174707.
34. Kantorovich, L. N.; Gillan, M. J. Surf. Sci. 1997, 374, 373.
35. Shannon, R. D. Acta Crystallogr. 1976, A32, 751.
36. Islam, M. S.; Slater, P. R.; Tolchard, J. R.; Dinges, T. Dalton Transactions 2004, 3061.
37. Wu, J.; Davies, R. A.; Islam, M. S.; Haile, S. M. Chem. Mater. 2005, 17, 846.
38. Khan, M. S.; Islam, M. S.; Bates, D. R. J. Mater. Chem. 1998, 8, 2299.
39. Wu, J.; Li, L. P.; Espinosa, W. T. P.; Haile, S. M. J. Mater. Res. 2004, 2366.
40. Mogensen, M.; Lybye, D, Bonanos, N.; Hendriksen, P. V.; Poulsen, F. W. In International conference on ionic and mixed conducting ceramics; Ramanarayanan, T. A., Worrell, W. L., Mogensen, M., Eds.; Electrochemical Society Proceedings: San Francisco, CA, 2001; Vol 28, p 15.
41. Cherry, M.; Islam, M. S.; Gale, J. D.; Catlow, C. R. A. Solid State Ionics 1995, 77, 207.
42. Mather, G. C.; Islam, M. S. Chem. Mater. 2005, 17, 1736.
43. Islam, M. S. Solid State Ionics 2002, 154, 75.