The electronic properties of an oxygen vacancy at ZrO2- terminated (001) surfaces of a cubic PbZrO3: Computer simulations from the first principles

Physical Chemistry Chemical Physics

Volumn 10, Issue 29, 2008, Pages 4258-4263

  Kotomin, E A ^a,b   Piskunov, S ^a,c   Zhukovskii, Yu F ^a   Eglitis, R I ^a,d   Gopejenko, A ^a   Ellis, D E ^e  

^a UNIVERSITY OF LATVIA   (Latvia)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c UNIVERSITY OF DUISBURG ESSEN   (Germany)

^d RUTGERS UNIVERSITY   (United States)

^e NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 47649120073     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b802740d     Document Type: Article

References (37)

1. S. S. Sengupta D. Roberts J. Li M. C. Kim D. A. Payne J. Appl. Phys. 1995 78 2 1171 1177
2. B. Xu P. Moses N. G. Pai L. E. Cross Appl. Phys. Lett. 1998 72 5 593 595
3. B. Xu Y. Ye L. E. Cross J. Appl. Phys. 2000 87 5 2507 2515
4. R. Seveno H. W. Gundel S. Seifert Appl. Phys. Lett. 2001 79 25 4204 4206
5. H. Fujishita Y. Ishikawa S. Tanaka A. Ogawaguchi S. Katano J. Phys. Soc. Jpn. 2003 72 6 1426 1435
6. S. Teslic T. Egami Acta Crystallogr., Sect. B: Struct. Sci. 1998 54 750 765
7. E. Sawaguchi Ferroelectrics 2002 266 341 353
8. H. Fujishita Ferroelectrics 2002 266 27 40
9. M. D. Johannes D. J. Singh Phys. Rev. B: Condens. Matter Mater. Phys. 2005 71 2121011 2121014
10. K. Leung A. F. Wright Ferroelectrics 2002 281 171 186
11. J. A. Rodriguez A. Etxeberria L. González A. Maiti J. Chem. Phys. 2002 117 6 2699 2709
12. S. S. N. Bharadwaja S. B. Krupanidhi J. Appl. Phys. 2001 89 8 4541 4547
13. J. Zhai H. Chen Appl. Phys. Lett. 2003 82 16 2673 2675
14. R. Bittner K. Humer H. W. Weber K. Kundzins A. Sternberg D. A. Lesnyh D. V. Kulikov Y. V. Trushin Integr. Ferroelectr. 2005 72 47 51
15. Y. F. Zhukovskii E. A. Kotomin R. A. Evarestov D. E. Ellis Int. J. Quantum Chem. 2007 107 2956 2985
16. S. Piskunov E. Heifets R. I. Eglitis G. Borstel Comput. Mat. Sci. 2004 29 2 165 178
17. R. I. Eglitis S. Piskunov E. Heifets E. A. Kotomin G. Borstel Ceram. Int. 2004 30 1989 1992
18. S. Piskunov E. A. Kotomin E. Heifets J. Maier R. I. Eglitis G. Borstel Surf. Sci. 2005 575 75 88
19. S. Piskunov A. Gopeyenko E. A. Kotomin Y. F. Zhukovskii D. E. Ellis Comput. Mat. Sci. 2007 41 195 201
20. Crystal06 User's Manual. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco and M. Llunell, University of Torino, Torino, 2006
21. A. D. Becke J. Chem. Phys. 1993 98 7 5648 5652
22. J. P. Perdew Y. Wang Phys. Rev. B: Condens. Matter Mater. Phys. 1986 33 12 8800 8802
23. J. P. Perdew W. Yue Phys. Rev. B: Condens. Matter Mater. Phys. 1989 40 5 3399
24. J. P. Perdew Y. Wang Phys. Rev. B: Condens. Matter Mater. Phys. 1992 45 23 13244 13249
25. P. J. Hay W. R. Wadt J. Chem. Phys. 1984 82 1 270 283
26. P. J. Hay W. R. Wadt J. Chem. Phys. 1984 82 1 284 298
27. H. J. Monkhorst J. D. Pack Phys. Rev. B: Solid State 1976 13 12 5188 5192
28. J. Padilla D. Vanderbilt Surf. Sci. 1998 418 64 70
29. C. Cheng K. Kunc M. H. Lee Phys. Rev. B: Condens. Matter Mater. Phys. 2000 62 15 10409 10418
30. H. B. Schlegel J. Comput. Chem. 1982 3 214 218
31. B. Civalleri P. D'Arco R. Orlando V. R. Saunders R. Dovesi Chem. Phys. Lett. 2001 348 ER1-2 131 138
32. Y. X. Wang Phys. Status Solidi B 2007 244 2 602 609
33. E. Heifets R. I. Eglitis E. A. Kotomin J. Maier G. Borstel Phys. Rev. B: Condens. Matter Mater. Phys. 2001 64 235417
34. E. Heifets S. Piskunov E. A. Kotomin Y. F. Zhukovskii D. E. Ellis Phys. Rev. B: Condens. Matter Mater. Phys. 2007 75 11 115417
35. I. Barin and G. Platzki, Thermochemical data of pure substances, VCH, Weinheim, New York, 3rd edn, 1995
36. S. Aoyagi Y. Kuroiwa A. Sawada H. Tanaka J. Harada E. Nishibori M. Takata M. Sakata J. Phys. Soc. Jpn. 2002 71 10 2353 2356
37. R. I. Eglitis N. E. Christensen E. A. Kotomin A. V. Postnikov G. Borstel Phys. Rev. B: Condens. Matter Mater. Phys. 1997 56 14 8599 8604