First-principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface

Journal of Computational Chemistry

Volumn 30, Issue 12, 2009, Pages 1785-1798

  Zhang, Guo Xu ^a   Xie, Ying ^a   Yu, Hai Tao ^a   Fu, Hong Gang ^a  

^a HEILONGJIANG UNIVERSITY   (China)

Author keywords

First principles calculation; Lead titanate; Polar surface; Polarity compensation; Surface relaxation; Thermodynamic stability

Indexed keywords

BULK MATERIALS; CHARGE REDISTRIBUTION; FILLING BEHAVIOR; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; LEAD TITANATE; LEAD TITANATES; NONSTOICHIOMETRIC; PEROXO GROUP; POLAR SURFACE; POLAR SURFACES; POLARITY COMPENSATION; SLAB MODEL; SRTIO; STABILIZATION PROCESS; SURFACE COMPOSITIONS; SURFACE OXYGEN; SURFACE STATE; TIO; TOTAL-ENERGY CALCULATIONS;

ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HETEROJUNCTIONS; LEAD; LEAD ALLOYS; OXYGEN; SOLID STATE PHYSICS; SURFACE RELAXATION; SURFACE STRUCTURE; THERMODYNAMICS;

THERMODYNAMIC STABILITY;

EID: 68549133181     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21180     Document Type: Article

References (58)

1. Glazer, A. M.; Mabud, S. A. Acta Crystallogr B 1978, 34, 1065.
2. Lijima, K.; Tomita, Y.; Takayama, R.; Ueda, I. J Appl Phys 1986, 60, 361.
3. Scott, J. F.; de Araujo, C. A. P. Science 1989, 246, 1400.
4. Hashimoto, K.; Yoshinomoto, M.; Matsueda, S.; Morinaka, K.; Yoshiike, N. Sens Actuators A 1997, 58, 165.
5. Nakao, Y.; Nakamura, T.; Kamisawa, A.; Takasu, H.; Soyama, N.; Atsuki, T.; Ogi, K. Jpn J Appl Phys 1994, 33, 5265.
6. Kighelman, Z.; Damjanovic, D.; Cantoni, M.; Setter, N. J Appl Phys 2002, 91, 1495.
7. Meyer, B.; Vanderbilt, D. Phys Rev B 2001, 63, 205426.
8. Fong, D. D.; Stephenson, G. B.; Streiffer, S. K.; Eastman, J. A.; Auciello, O.; Fuoss, P. H.; Thompson, C. Science 2004, 304, 1650.
9. Noguera, C. J Phys Condens Matter 2000, 12, R367.
10. Heifets, E.; Eglitis, R. I.; Kotomin, E. A.; Maier, J.; Borstel, G. Phys Rev B 2001, 64, 235417.
11. Padilla, J.; Vanderbilt, D. Surf Sci 1998, 418, 64.
12. Padilla, J.; Vanderbilt, D. Phys Rev B 1997, 56, 1625.
13. Piskunov, S.; Kotomin, E. A.; Heifets, E.; Maier, J.; Eglitis, R. I.; Borstel, G. Surf Sci 2005, 575, 75.
14. Brunen, J.; Zegenhagen, J. Surf Sci 1997, 389, 349.
15. Sigmund, W. M.; Rotov, M.; Jiang, Q. D.; Brunen, J.; Zegenhagen, J.; Aldinger, F. Appl Phys A 1997, 64, 219.
16. Hagendorf, C.; Schindler, K.-M.; Doege, T.; Neddermeyer, H. Surf Sci 1999, 436, 121.
17. Munkholm, A.; Streiffer, S. K.; Ramana Murty, M. V.; Eastman, J. A.; Thompson, C.; Auciello, O.; Thompson, L.; Moore, J. F.; Stephenson, G. B. Phys Rev Lett 2002, 88, 016101.
18. Wei, H.; Beuermann, L.; Helmbold, J.; Borchardt, G.; Kempter, V.; Lilienkamp, G.; Maus-Friedrichs, W. J Eur Ceram Soc 2001, 21, 1677.
19. Kubo, T.; Nozoye, H. Surf Sci 2003, 542, 177.
20. Castell, M. R. Surf Sci 2002, 505, 1.
21. Meyer, B.; Padilla, J.; Vanderbilt, D. Faraday Discuss 1999, 114, 395.
22. Cohen, R. E. Nature 1992, 358, 136.
23. Lazaro, S. D.; Longo, E.; Sambrano, J. R.; Beltrán, A. Surf Sci 2004, 552, 149.
24. Tasker, P. W. J Phys C: Solid State Phys 1979, 12, 4977.
25. Pojani, A.; Finocchi, F.; Goniakowski, J.; Noguera, C. Surf Sci 1997, 387, 354.
26. Plass, R.; Egan, K.; Collazo-Davila, C.; Grozea, D.; Landree, E.; Marks, L. D.; Gajdardziska-Josifovska, M. Phys Rev Lett 1998, 81, 4891.
27. Finocchi, F.; Barbier, A.; Jupille, J.; Noguera, C. Phys Rev Lett 2004, 92, 136101.
28. Meyer, B.; Marx, D. Phys Rev B 2003, 67, 035403.
29. Wander, A.; Schedin, F.; Steadman, P.; Norris, A.; McGrath, R.; Turner, T. S.; Thornton, G.; Harrison, N. M. Phys Rev Lett 2001, 86, 3811.
30. Dulub, O.; Diebold, U.; Kresse, G. Phys Rev Lett 2003, 90, 016102.
31. Bottin, F.; Finocchi, F.; Noguera, C. Phys Rev B 2003, 68, 035418.
32. Bando, H.; Aiura, Y.; Haruyama, Y.; Shimizu, T.; Nishihara, Y. J Vac Sci Technol B 1995, 13, 1150.
33. Bando, H.; Ochiai, Y.; Aiura, Y.; Haruyama, Y.; Yasue, T.; Nishihara, Y. J Vac Sci Technol A 2001, 19, 1938.
34. Xie, Y.; Yu, H.-T.; Zhang, G.-X.; Fu, H.-G.; Sun, J.-Z. J Phys Chem C 2007, 111, 6343.
35. Wang, X.-G.; Chaka, A.; Scheffler, M. Phys Rev Lett 2000, 84, 3650.
36. Meyer, B. Phys Rev B 2004, 69, 045416.
37. Wang, X.-G.; Weiss, W.; Shaikhutdinov, Sh. K.; Ritter, M.; Petersen, M.; Wagner, F.; Schlögl, R.; Scheffler, M. Phys Rev Lett 1998, 81, 1038.
38. Pojani, A.; Finocchi, F.; Noguera, C. Surf Sci 1999, 442, 179.
39. Heifets, E.; Piskunov, S.; Kotomin, E. A.; Zhukovskii, Y. F.; Ellis, D. E. Phys Rev B 2007, 75, 115417.
40. Payne, M. C.; Allan, D. C.; Arias, T. A.; Johannopoulus, J. D. Rev Mod Phys 1992, 64, 1045.
41. Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. Int J Quantum Chem 2000, 77, 895.
42. Li, Z.; Grimsditch, M.; Foster, C. M.; Chan, S.-K. J Phys Chem Solids 1996, 57, 1433.
43. White, J. A.; Bird, D. M. Phys Rev B 1994, 50, 4954.
44. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671.
45. Vanderbilt, D. Phys Rev B 1990, 41, 7892.
46. Monkhorst, H. J.; Pack, J. D. Phys Rev B 1976, 13, 5188.
47. Segall, M. D.; Shah, R.; Pickard, C. J.; Payne, M. C. Phys Rev B 1996, 54, 16317.
48. Methfessel, M.; Paxton, A. T. Phys Rev B 1989, 40, 3616.
49. De Vita, A.; Gillan, M. J. J Phys Condens Matter 1991, 3, 6225.
50. Piskunov, S.; Heifets, E.; Eglitis, R. I.; Borstel, G. Comp Mater Sci 2004, 29, 165.
51. Rodriguez, J. A.; Etxeberria, A.; González, L.; Maiti, A. J Chem Phys 2002, 117, 2699.
52. Cai, M.-Q.; Zhang, Y.-J.; Yin, Z.; Zhang, M.-S. Phys Rev B 2005, 72, 075406.
53. Cai, M.-Q.; Zhang, Y.-J.; Yang, G.-W.; Yin, Z.; Zhang, M.-S.; Hu, W.-Y.; Wang, Y.-G. J Chem Phys 2006, 124, 174701.
54. Cai, M.-Q.; Tang, C.-H.; Tan, X.; Deng, H.-Q.; Hu, W.-Y.; Wang, L.-L.; Wang, Y.-G. Surf Sci 2007, 601, 5412.
55. Boettger, J. C. Phys Rev B 1994, 49, 16798.
56. Boettger, J. C. Phys Rev B 1996, 53, 13133.
57. Reuter, K.; Scheffler, M. Phys Rev B 2001, 65, 035406.
58. Heifets, E.; Kotomin, E. A.; Maier, J. Surf Sci 2000, 462, 19.