LDA+U evaluation of the stability of low-index facets of LaCoO3 perovskite

Surface Science

Volumn 619, Issue , 2014, Pages 71-76

  Chen, Zhengzheng ^a   Kim, Chang H ^b   Thompson, Levi T ^c   Schneider, William F ^a,d  

^a University of Notre Dame   (United States)

^b GENERAL MOTORS CORPORATION   (United States)

^c UNIVERSITY OF MICHIGAN   (United States)

^d UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

Density functional calculations; Perovskite; Surface stability

Indexed keywords

A-STABILITY; AB INITIO CALCULATIONS; ATOMIC CONFIGURATION; GRAND POTENTIAL; LDA + U; SURFACE CATALYSIS; SURFACE STABILITY;

DENSITY FUNCTIONAL THEORY; PEROVSKITE;

STABILITY;

EID: 84887995382     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.09.012     Document Type: Article

References (41)

1. K. Haung, H.Y. Lee, and J.B. Goodenough J. Electrochem. Soc. 145 1998 3220
2. Y. Nishihihata, J. Mizuka, T. Akao, H. Talaka, M. Uenishi, M. Kimura, T. Okamoto, and H. Hamado Nature 418 2002 164
3. I. Rossetti, and L. Formin Appl. Catal. 345 2001 33
4. C.H. Kim, G.S. Qi, K. Dahlberg, and W. Li Science 327 2010 1624
5. R.B. Getman, and W.F. Schneider ChemCatChem 2 2010 1450
6. J.K. Nørskov, F. Abild-Pedersen, F. Studt, and T. Bligaard Proc. Natl. Acad. Sci. U. S. A. 108 2011 937
7. M. Sahnoun, C. Daul, O. Hass, and A. Wokaun J. Phys. Condens. Matter 17 2005 7995
8. V.I. Anisimov, J. Zaanen, and O.K. Andersen Phys. Rev. B 44 1991 943
9. L. Wang, T. Maxisch, and G. Ceder Phys. Rev. B 73 2006 195107
10. H. Hsu, K. Umemoto, M. Cococcioni, and R. Wentzcovitch Phys. Rev. B 79 2009 125124
11. Y.L. Lee, J. Kleis, J. Rossmeisl, and D. Morgan Phys. Rev. B 80 2009 224101
12. J. Mizusaki, Y. Mima, S. Yamauchi, K. Fueki, and H. Tagawa J. Solid State Chem. 80 1989 102
13. A. Kushima, S. Yip, and B. Yildiz Phys. Rev. B 82 2010 115435
14. Y.F. Zhukovskii, E.A. Kotomin, S. Piskunov, and D.E. Ellis Solid State Commun. 149 2009 1359
15. S. Piskunov, T. Jacob, and E. Spohr Phys. Rev. B 83 2011 073402
16. G. Pilania, and R. Ramprasad Surf. Sci. 604 2010 1889
17. G. Pilania, P. Gao, and R. Ramprasad J. Phys. Chem. C 116 2011 26349
18. S.O. Choi, M. Penninger, C.H. Kim, W.F. Schneider, and L.L. Thompson ACS Catal. 3 2013 10.1021/cs400522r (in press)
19. H. Wang, and W.F. Schneider Catal. Today 165 2011 49
20. H. Wang, and W.F. Schneider Mol. Simul. 38 2012 615
21. W.C. Wang, G. McCool, N. Kapur, G. Yuan, B. Shan, M. Nguyen, U.M. Graham, B.H. Davis, G. Jacobs, K. Cho, and X. Hao Science 337 2012 832
22. Y.A. Mastrikov, E. Heifets, E.A. Kotomin, and J. Maier Surf. Sci. 603 2009 326
23. E.A. Kotomin, Y.A. Mastrikov, E. Heifets, and J. Maier Phys. Chem. Chem. Phys. 10 2008 4644
24. S. Khan, R.J. Oldman, F. Corà, C. Catlow, S. French, and S.A. Axon Phys. Chem. Chem. Phys. 8 2006 5207
25. F. Bechstedt Principles of Surace Physics 2003 Springer Berlin
26. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558 (R)
27. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
28. P.E. Blöchl Phys. Rev. B 50 1994 17953
29. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
30. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
31. A.I. Liechtenstein, V.I. Anisimov, and J. Zaanen Phys. Rev. B 52 1995 R5467
32. A.D. Rata, A. Herklotz, L. Schultz, and K. Dörr Eur. Phys. J. B 76 2010 215
33. Y. Tokura, Y. Okimoto, S. Yamaguchi, H. Taniguchi, T. Kimura, and H. Takagi Phys. Rev. B 58 1998 1699 (R)
34. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
35. Z.Z. Chen, N. Kioussis, N. Ghoniem, and D. Seif Phys. Rev B 81 2010 094102
36. C. Noguera J. Phys. Condens. Matter 12 2000 R367
37. F. Bottin, F. Finocchi, and C. Noguera Phys. Rev. B 68 2003 035418
38. H. Zhu, M. Aindow, and R. Ramprasad Phys. Rev. B 80 2009 201406 (R)
39. R.I. Eglitis, and D. Vanderbilt Phys. Rev. B 76 2007 155439
40. C. Herring Phys. Rev. 82 1951 87
41. S. Piccinin, S. Zafeiratos, C. Stampfl, T.W. Hansen, M. Hävecker, D. Teschner, V.I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlögl, and M. Scheffler Phys. Rev. Lett. 104 2010 035503