Oxygen vacancy formation energies in Sr-doped complex perovskites: Ab initio thermodynamic study

Solid State Ionics

Volumn 254, Issue , 2014, Pages 11-16

  Gryaznov, Denis ^a,d   Finnis, Mike W ^b   Evarestov, Robert A ^c   Maier, Joachim ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^d UNIVERSITY OF LATVIA   (Latvia)

Author keywords

Density functional theory; Oxygen vacancy; Perovskite; Phonons

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO THERMODYNAMICS; CHEMICAL COMPOSITIONS; COMPLEX PEROVSKITES; FREE ENERGY OF FORMATIONS; OXYGEN PARTIAL PRESSURE; OXYGEN VACANCY FORMATION ENERGIES; PERMEATION MEMBRANES;

CALCULATIONS; CATHODES; DENSITY FUNCTIONAL THEORY; IRON COMPOUNDS; OXYGEN VACANCIES; PEROVSKITE;

PHONONS;

EID: 84888110100     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2013.10.046     Document Type: Article

References (49)

1. J. Sunarso, S. Baumann, J.M. Serra, W.A. Meulenburg, S. Liu, Y.S. Lin, and J.C. Diniz da Costa J. Membr. Sci. 320 2008 13
2. C. Sun, R. Hui, and J. Roller J. Solid State Electrochem. 14 2010 1125
3. A. Chroneos, B. Yildiz, A. Tarancón, D. Parfitt, and J.A. Kilner Energy Environ. Sci. 4 2011 2774
4. Y. Choi, M.C. Lin, and M. Liu J. Power Sources 195 2010 1441
5. S. Piskunov, E.A. Heifets, T. Jacob, E.A. Kotomin, D.E. Ellis, and E. Spohr Phys. Rev. B 78 R 2008 121406
6. E.A. Kotomin, Yu.A. Mastrikov, M.M. Kuklja, R. Merkle, A. Roytburd, and J. Maier Solid State Ionics 188 2011 1
7. Yu.A. Mastrikov, M.M. Kuklja, E.A. Kotomin, and J. Maier Energy Environ. Sci. 3 2010 1544
8. Y.-L. Lee, J. Kleis, J. Rossmeisl, Y. Shao-Horn, and D. Morgan Energy Environ. Sci. 4 2011 3966
9. M. Pavone, A.M. Ritzmann, and E.A. Carter Energy Environ. Sci. 4 2011 4933
10. C. Wessel, M.-W. Lumey, and R. Dronkowski J. Membr. Sci. 366 2011 92
11. L.M. Petkovic, V. Utgikar, and S.N. Rashkeev J. Phys. Chem. C 115 2011 8709
12. Y.-L. Lee, J. Kleis, J. Rossmeisl, and D. Morgan Phys. Rev. B 80 2009 224101
13. P.G. Sundell, M.E. Björketun, and G. Wahnström Phys. Rev. B 73 2006 104112
14. R.A. Evarestov, E. Blokhin, D. Gryaznov, E.A. Kotomin, and J. Maier Phys. Rev. B 83 2011 134108
15. R.A. Evarestov, and A.V. Bandura J. Comp. Chem. 33 2012 1123
16. D. Gryaznov, R.A. Evarestov, and J. Maier Phys. Rev. B 82 2010 224301
17. D. Gryaznov, E. Blokhin, A. Sorokine, E.A. Kotomin, R.A. Evarestov, A. Bussmann-Holder, and J. Maier J. Phys. Chem. C 117 2013 13776
18. R.A. Evarestov Quantum Chemistry of Solids 2007 Springer Heidelberg
19. A. Weizman, D. Fuks, E.A. Kotomin, and D. Gryaznov Solid State Ionics 230 2013 32
20. D. Fuks, L. Bakaleinikov, E.A. Kotomin, J. Felsteiner, A. Gordon, R.A. Evarestov, D. Gryaznov, and J. Maier Solid State Ionics 177 2006 217
21. E.M. Lifshitz J. Phys. 7 1942 61
22. E.M. Lifshitz J. Phys. 7 1942 251
23. L.D. Landau, and E.M. Lifshitz Statistical Physics 3rd Revised and Enlarged edition 1980 Elsevier Oxford
24. A.G. Khachaturyan Theory of Stractural Transformations in Solids 1983 Wiley New York
25. H.T. Stokes, and D.M. Hatch J. Appl. Cryst. 38 2013 237 (http://stokes.byu.edu/findsym.html)
26. L.-W. Tai, M.M. Nasrallah, H.U. Anderson, D.M. Sparlin, and S.R. Sehlin Solid State Ionics 76 1996 273
27. S. Hashimoto, Y. Fukuda, M. Kuhn, K. Sato, K. Yashiro, and J. Mizusaki Solid State Ionics 181 2010 1713
28. K. Świerczek, B. Dabrowski, L. Suescun, and S. Kolesnik J. Solid State Chem. 182 2008 280
29. E.V. Tsipis, E.N. Naumovich, M.V. Patrekeev, A.A. Yaremchenko, I.P. Marozau, A.V. Kovalevsky, J.C. Waerenborgh, and V.V. Kharton Solid State Ionics 192 2011 42
30. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
31. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
32. J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
33. G. Kresse, and J. Furthmüller Phys. Rev. B 54 16 1996 11169
34. G. Grimvall Thermophysical Properties of Materials 1986 North-Holland Amsterdam
35. G. Kresse, and J. Furthmüller Comp. Mater. Sci. 6 1996 15
36. G. Kresse, and J. Furthmüller VASP the Guide 2009 University of Vienna Vienna (http://cms.mpi.univie.ac.at/VASP/)
37. A.V. Bandura, and R.A. Evarestov J. Comp. Chem. 33 2012 1554
38. H.J. Bouwmeester, M.W. Den Otter, and B.A. Boukamp J. Solid State Electrochem. 8 2004 599
39. M.W. Finnis, A.Y. Lozovoi, and A. Alavi Annu. Rev. Mater. Res. 36 2005 167
40. J. He, R.K. Behera, M.W. Finnis, X. Li, E.C. Dickey, S.R. Phillpot, and S.B. Sinnot Acta Mater. 55 2007 4325
41. L. Wang, Th. Maxisch, and G. Ceder Phys. Rev. B 73 2006 195107
42. NIST NIST Chemistry Webbook 2010 NIST (http://webbook.nist.gov/chemistry/ )
43. D. Bocharov, D. Gryaznov, Yu.F. Zhukovskii, and E.A. Kotomin J. Nucl. Mater. 416 2011 200
44. J. Mizusaki, Y. Mima, S. Yamauchi, and K. Fueki J. Solid State Chem. 80 1989 102
45. J. Mizusaki, M. Yoshihiro, S. Yamauchi, and K. Fueki J. Solid State Chem. 67 1987 1
46. E. Bucher, W. Sitte, G.B. Caraman, V.A. Cherepanov, T. Aksenova, and M.V. Ananyev Solid State Ionics 177 2006 3109
47. J. Mizusaki, M. Yoshihiro, S. Yamauchi, and K. Fueki J. Solid State Chem. 58 1985 257
48. M. Kuhn, S. Hashimoto, K. Sato, K. Yashiro, and J. Mizusaki Solid State Ionics 195 2011 7
49. D. Gryaznov, S. Baumann, E. A. Kotomin (to be submitted).