In-Gap States in Electronic Structure of Nonpolar Surfaces of Insulating Metal Oxides

Advanced Materials Interfaces

Volumn 1, Issue 8, 2014, Pages

  Zherebetskyy, Danylo ^a   Wang, Lin Wang ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

ab initio; electronic structure; metal oxides; semiconductors; surfaces

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; ENERGY GAP; SEMICONDUCTOR MATERIALS; SURFACES;

AB INITIO; AB INITIO CALCULATIONS; ARBITRARY SURFACES; BULK CONDUCTION BANDS; METAL OXIDES; NON-POLAR SURFACES; NONMAGNETICS; VALENCE BAND EDGES;

METALS;

EID: 84925244997     PISSN: None     EISSN: 21967350     Source Type: Journal    
DOI: 10.1002/admi.201300131     Document Type: Article

References (70)

1. a) E. I. Altman, U. D. Schwarz, Adv. Mater. 2010, 22, 2854;
2. b) J. Jiang, Y. Li, J. Liu, X. Huang, C. Yuan, X. W. Lou, Adv. Mater. 2012, 24, 5166;
3. c) J. W. Reiner, A. M. Kolpak, Y. Segal, K. F. Garrity, S. Ismail-Beigi, C. H. Ahn, F. J. Walker, Adv. Mater. 2010, 22, 2919;
4. d) E. Fortunato, P. Barquinha, R. Martins, Adv. Mater. 2012, 24, 2945.
5. a) J. L. G. Fierro, Metal Oxides Chemistry and Application, CRC Press, USA 2006;
6. b) M. V. Reddy, G. V. S. Rao, B. V. R. Chowdari, Chem. Rev. 2013, 113, 5364;
7. c) A. V. Akimov, A. J. Neukirch, O. V. Prezhdo, Chem. Rev. 2013, 113, 4496.
8. S. B. Zhang, S. H. Wei, A. Zunger, Physica B 1999, 273-274, 976.
9. P. A. Cox, Transition Metal Oxides, Clarendon Press, Oxford, UK 1992.
10. G. P. Srivastava, Appl. Surf. Sci. 2006, 252, 7600.
11. P. W. Tasker, J. Phys. C 1979, 12, 4977.
12. a) W. A. Harrison, J. Vac. Sci. Technol. 1979, 16, 1492;
13. b) W. A. Harrison, Surf. Sci. 1976, 55, 1.
14. W. A. Harrison, Solid State Theory, General Publishing Company, Canada 1979.
15. a) C. Noguera, Physics and chemistry at Oxide Surface, Cambridge University Press, Cambridge, UK 1994;
16. b) C. Noguera, The Chemical Physics of Solid Surfaces: Oxide Surfaces, 35, Elsevier, Amsterdam, Netherlands 2001;
17. c) J. Goniakowski, F. Finocchi, C. Noguera, Rep. Prog. Phys. 2008, 72, 016501.
18. D. Vanderbilt, R. D. King-Smith, Phys. Rev. B 1993, 48, 4442.
19. M. M. Islam, B. Diawara, V. Maurice, P. Marcus, J. Mol. Struct. 2009, 903, 41.
20. S. S. Dag, S. Z. Wang, L. W. Wang, Nano Lett. 2011, 11, 2348.
21. T. Kurita, K. Uchida, A. Oshiyama, Phys. Rev. B 2010, 82, 155319.
22. a) V. E. Henrich, R. L. Kurtz, Phys. Rev. B 1981, 23, 6280;
23. b) A. Beltran, J. R. Sambrano, M. Calatayud, F. R. Sensato, J. Andres, Surf. Sci. 2001, 490, 116.
24. J. Goclon, R. Grybos, M. Witko, J. Hafner, J. Phys. Cond. Matter 2009, 21, 095008.
25. F. Wang, C. Di Valentin, G. Pacchioni, J. Phys. Chem. C 2012, 116, 10672.
26. H. E. King, M. Stimpfl, P. Deymier, M. J. Drake, C. R. A. Catlow, A. Putnis, N. H. de Leeuw, Earth Planet. Sci. Lett. 2010, 300, 11.
27. M. Alfredsson, J. P. Brodholt, D. P. Dobson, A. R. Oganov, C. R. A. Catlow, S. C. Parker, G. D. Price, Phys. Chem. Miner. 2005, 31, 671.
28. R. I. Eglitis, D. Vanderbilt, Phys. Rev. B 2008, 78, 155420.
29. O. Gurlu, H. J. W. Zandvliet, B. Poelsema, Phys. Rev. Lett. 2004, 93, 066101.
30. B. Baumeier, P. Kruger, J. Pollmann, Phys. Rev. B 2007, 75, 045323.
31. A. Walsh, C. Richard, A. Catlow, J. Mater. Chem. 2010, 20, 10438.
32. M. S. Palmer, M. Neurock, M. M. Olken, J. Am. Chem. Soc. 2002, 124, 8452.
33. Y. Duan, Phys. Rev. B 2008, 77, 045332.
34. A. Christensen, E. A. Carter, Phys. Rev. B 2000, 62, 16968.
35. A. B. Mukhopadhyay, J. E. Sanz, C. B. Musgrave, J. Phys. Chem. C 2007, 111, 9203.
36. a) W. Meevasana, P. D. C. King, R. H. He, S.-K. Mo, M. Hashimoto, A. Tamai, P. Songsiriritthigul, F. Baumberger, Z.-X. Shen, Nature Mater. 2011, 10, 114;
37. b) R. I. Eglitis, D. Vanderbilt, Phys. Rev. B 2008, 77, 195408.
38. a) S. Piskunov, E. A. Kotomin, E. Heifets, Microelectron. Eng. 2005, 81, 472;
39. b) S. Piskunov, E. A. Kotomin, E. Heifets, J. Maier, R. I. Eglitis, G. Borstel, Surf. Sci. 2005, 575, 75.
40. Y. X. Wang, C. L. Wang, W. L. Zhong, J. Phys. Chem. B 2005, 109, 12909.
41. J. R. Sambrano, V. M. Longo, E. Longo, C. A. Taft, J. Mol. Struct. 2007, 813, 49.
42. Y. X. Wang, M. Arai, T. Sasaki, C. L. Wang, Appl. Phys. Lett. 2006, 88, 091909.
43. M. G. Brik, C.-G. Ma, V. Krasnenko, Surf. Sci. 2013, 608, 146-153.
44. a) H. Froitzheim, H. Ibach, D. L. Mills, Phys. Rev. B 1975, 11, 4980;
45. b) O. Gurlu, H. Zandvliet, B. Poelsema, Phys. Rev. Lett. 2004, 93, 066101.
46. a) P. Hansmann, L. Vaugier, H. Jiang, S. Bierman, J. Phys. Condens. Matter. 2013, 25, 094005;
47. b) P. V. Smith, M. W. Radny, G. A. Shah, J. Phys. Condens. Matter. 2013, 25, 056007.
48. S. S. Hafner, S. Nagel, Phys. Chem. Miner. 1983, 9, 19.
49. K. Kihara, G. Donnay, Can. Mineral. 1985, 23, 647.
50. A. Kirfel, K. Eichhorn, Acta Crystallogr. 1990, 46, 271.
51. R. J. Swope, J. R. Smyth, A. C. Larson, Am. Mineral. 1995, 80, 448.
52. V. Shklover, T. Haibach, F. Ried, R. Nesper, P. Novak, J. Solid State Chem. 1996, 123, 317.
53. F. Wang, C. Di Valentin, G. Pacchioni, J. Phys. Chem. C 2011, 115, 8345.
54. T. Yamanaka, M. Hirai, Y. Komatsu, Am. Mineral. 2002, 87, 1183.
55. J. R. Smyth, R. M. Hazen, Am. Mineral. 1973, 58, 588.
56. a) G. Kresse, J. Furthmüller, Comput. Mater. Sci. 1996, 6, 15;
57. b) G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169.
58. a) J. Perdew, J. Chevary, S. Vosko, K. Jackson, M. Pederson, D. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671;
59. b) J. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
60. J. Heyd, G. E. Scuseria, M. Ernzerhof, J. Chem. Phys. 2003, 118, 8207.
61. a) P. E. Blöchl, Phys. Rev. B 1994, 50, 17953;
62. b) G. Kresse, D. Joubert, Phys. Rev. B 1999, 59, 1758.
63. H. Monkhorst, J. Pack, Phys. Rev. B 1996, 13, 5188.
64. J. A. McLeod, N. A. Skorikov, L. D. Finkelstein, E. Z. Kurmaev, A. Moewes, J. Phys. Chem. C 2012, 116, 24248.
65. P. Alemany, I. Moreira, R. Castillo, J. Llanos, J. Alloys Compd. 2012, 513, 630.
66. C. Gionco, M. C. Paganini, E. Giamello, R. Burgess, C. D. Valentin, G. Pacchioni, Chem. Mater. 2013, 25, 2243.
67. J. I. Beltran, M. C. Munoz, J. Hafner, New J. Phys. 2008, 10, 063031.
68. S. Piskunov, E. Heifets, R. I. Eglitis, G. Borstel, Comput. Mater. Sci. 2004, 29, 165.
69. L. Feng, Z. Liu, Q. Liu, H. Tian, Comput. Mater. Sci. 2010, 50, 454.
70. J. W. Bennett, I. Grinberg, A. M. Rappe, Phys. Rev. B 2009, 79, 235115.