Comparison of proton conduction in KTa O3 and SrZr O3

Journal of Chemical Physics

Volumn 126, Issue 19, 2007, Pages

  Gomez, Maria A ^a   Jindal, Saryu ^a   Fletcher, Katharyn M ^a   Foster, Leigh S ^a   Addo, Nanna Dufie A ^a   Valentin, Debbie ^a   Ghenoiu, Cristina ^a   Hamilton, Abigail ^a  

^a MOUNT HOLYOKE COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORMS; MOLECULAR DYNAMICS; PEROVSKITE; PROTON CONDUCTIVITY; STRONTIUM ALLOYS;

GRADIENT APPROXIMATION; KTA O3; SRZR O3; TRANSITION STATES;

POTASSIUM COMPOUNDS;

EID: 34249086892     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2735592     Document Type: Article

References (32)

1. K. D. Kreuer, T. Dipper, Y. Baikov, and J. Maier, Solid State Ionics 0167-2738 86-88, 613 (1996); K. Kreuer, Solid State Ionics 0167-2738 10.1016/S0167-2738(97)00082-9 97, 1 (1997); K. Kreuer, Solid State Ionics 136-137, 149 (2000).
2. K. D. Kreuer, T. Dipper, Y. Baikov, and J. Maier, Solid State Ionics 0167-2738 86-88, 613 (1996); K. Kreuer, Solid State Ionics 0167-2738 10.1016/S0167-2738(97)00082-9 97, 1 (1997); K. Kreuer, Solid State Ionics 136-137, 149 (2000).
3. K. D. Kreuer, T. Dipper, Y. Baikov, and J. Maier, Solid State Ionics 0167-2738 86-88, 613 (1996); K. Kreuer, Solid State Ionics 0167-2738 10.1016/S0167-2738(97)00082-9 97, 1 (1997); K. Kreuer, Solid State Ionics 136-137, 149 (2000).
4. W. Munch, K. D. Kreuer, S. T. Adams, G. Seifert, and J. Maier, Phase Transitions 68, 567 (1999).
5. M. A. Gomez, M. A. Griffin, S. Jindal, K. D. Rule, and V. R. Cooper, J. Chem. Phys. 123, 094703 (2005).
6. M. Sepliarsky, R. L. Migoni, and M. G. Stachiotti, Comput. Mater. Sci. 10, 51 (1998).
7. R. W. G. Wyckoff, Inorganic Compounds, 2 ed. (Wiley, New York, 1964).
8. A. Ahtee, M. Ahtee, A. M. Glazer, and A. W. Hewat, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B32, 3243 (1976).
9. C. J. Howard, K. S. Knight, B. J. Kennedy, and E. H. Kisi, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/12/45/101 12, L677 (2000); D. de Ligny and P. Richet, Phys. Rev. B 53, 3013 (1996).
10. C. J. Howard, K. S. Knight, B. J. Kennedy, and E. H. Kisi, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/12/45/101 12, L677 (2000); D. de Ligny and P. Richet, Phys. Rev. B 53, 3013 (1996).
11. G. Kresse, Technische Universität at Wien, 1993; G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, RC558 (1993); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
12. G. Kresse, Technische Universität at Wien, 1993; G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, RC558 (1993); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
13. G. Kresse, Technische Universität at Wien, 1993; G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, RC558 (1993); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
14. G. Kresse, Technische Universität at Wien, 1993; G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, RC558 (1993); G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996); G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
15. P. E. Blockl, Phys. Rev. B 50, 17953 (1994).
16. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
17. The labels on these PAW method files within the VASP library are K_sv, Ta_pv, Sr_sv, Zr_sv, and O.
18. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
19. C. Shi, M. Yoshino, and M. Morinaga, Solid State Ionics 176, 1091 (2005).
20. G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. 113, 9901 (2000).
21. R. V. Stanton and K. M. Merz, J. Chem. Phys. 0021-9606 10.1063/1.466956 100, 434 (1994); L. Deng, V. Branchadell, and T. Ziegler, J. Am. Chem. Soc. 0002-7863 10.1021/ja00102a034 116, 10645 (1994); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992).
22. R. V. Stanton and K. M. Merz, J. Chem. Phys. 0021-9606 10.1063/1.466956 100, 434 (1994); L. Deng, V. Branchadell, and T. Ziegler, J. Am. Chem. Soc. 0002-7863 10.1021/ja00102a034 116, 10645 (1994); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992).
23. R. V. Stanton and K. M. Merz, J. Chem. Phys. 0021-9606 10.1063/1.466956 100, 434 (1994); L. Deng, V. Branchadell, and T. Ziegler, J. Am. Chem. Soc. 0002-7863 10.1021/ja00102a034 116, 10645 (1994); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992).
24. W.-K. Lee and A. S. Nowick, Solid State Ionics 0167-2738 18&19, 989 (1986); T. Scherban, A. S. Nowick, L. A. Boatner, and M. M. Abraham, Appl. Phys. A: Solids Surf. 55, 324 (1992).
25. W.-K. Lee and A. S. Nowick, Solid State Ionics 0167-2738 18&19, 989 (1986); T. Scherban, A. S. Nowick, L. A. Boatner, and M. M. Abraham, Appl. Phys. A: Solids Surf. 55, 324 (1992).
26. K. D. Kreuer, Annu. Rev. Mater. Res. 33, 333 (2003).
27. P. F. Dierker and W. L. Voxman, Discrete Mathematics (Harcourt Brace Jovanovich, San Diego, 1986).
28. A. M. Glazer, Acta Crystallogr., Sect. B: Struct. Sci. 28, 3384 (1972).
29. D. A. McQuarrie, Statistical Mechanics (Harper and Rhow, New York, 1976).
30. H. Engstrom, J. B. Bates, and L. A. Boatner, J. Chem. Phys. 73, 1073 (1980).
31. H. Yugami, Y. Shibayama, S. Matsuo, M. Ishigame, and S. Shin, Solid State Ionics 0167-2738 10.1016/0167-2738(96)00076-8 85, 319 (1996)
32. H. Yugami, Y. Shibayama, T. Hattori, and M. Ishigame, Solid State Ionics 79, 171 (1995).