A systematic study of polarons due to oxygen vacancy formation at the rutile TiO 2(110) surface by GGA+U and HSE06 methods

Journal of Physics Condensed Matter

Volumn 24, Issue 43, 2012, Pages

  Shibuya, Taizo ^a   Yasuoka, Kenji ^a   Mirbt, Susanne ^b   Sanyal, Biplab ^b  

^a KEIO UNIVERSITY   (Japan)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EXCESS ELECTRONS; FUNCTIONAL METHODS; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRY OPTIMIZATION; GLOBAL COORDINATES; RUTILE TIO; SPATIAL EXTENT; SYMMETRY-BREAKING; SYSTEMATIC STUDY; THEORETICAL APPROACH; TIO; VACANCY FORMATION;

OXIDE MINERALS; OXYGEN VACANCIES; TITANIUM DIOXIDE;

POLARONS;

ION; OXYGEN; TITANIUM; TITANIUM DIOXIDE;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; SEMICONDUCTOR; SURFACE PROPERTY;

ALGORITHMS; COMPUTER SIMULATION; ELECTRONS; IONS; OXYGEN; SEMICONDUCTORS; SURFACE PROPERTIES; TITANIUM;

EID: 84867261122     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/43/435504     Document Type: Article

References (37)

1. Chen X and Mao S S 2007 Chem. Rev. 107 2891 (Pubitemid 47162903)
2. Kudo A and Miseki Y 2009 Chem. Soc. Rev. 38 253
3. Labat F, Baranek P and Adamo C 2008 J. Chem. Theory Comput. 4 341
4. Diebold U 2003 Surf. Sci. Rep. 48 53
5. Lindsay R, Wander A, Ernst A, Montanari B, Thornton G and Harrison N M 2005 Phys. Rev. Lett. 94 246102 (Pubitemid 41636487)
6. Ganduglia-Pirovano M V, Hofmann A and Sauer J 2007 Surf. Sci. Rep. 62 219 (Pubitemid 46856734)
7. Pang Chi Lun, Lindsay R and Thornton G 2008 Chem. Soc. Rev. 37 2328
8. Pan J-M, Maschhoff B L, Diebold U and Madey T E 1992 J. Vac. Sci. Technol. A 10 2470
9. Wendt S et al 2008 Science 320 1755 (Pubitemid 351931286)
10. Yim C M, Pang C L and Thornton G 2010 Phys. Rev. Lett. 104 036806
11. Wendt S et al 2010 Phys. Rev. Lett. 104 259703
12. Yim C M, Pang C L and Thornton G 2010 Phys. Rev. Lett. 104 259704
13. Morgan B J and Watson G W 2007 Surf. Sci. 601 5034 (Pubitemid 47632721)
14. Chrétien S and Metiu H 2011 J. Phys. Chem. C 115 4696
15. Deskins N A, Rousseau R and Dupuis M 2011 J. Phys. Chem. C 115 7562
16. Kowalski P M, Canellone M F, Nair N N, Meyer B and Marx D 2010 Phys. Rev. Lett. 105 146405
17. Di Valentin C, Pacchioni G and Selloni A 2006 Phys. Rev. Lett. 97 166803 (Pubitemid 44601537)
18. Minato T et al 2009 J. Chem. Phys. 130 124502
19. Kresse G and Hafner J 1993 Phys. Rev. B 47 558
20. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
21. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
22. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
23. Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
24. Shiraishi K 1990 J. Phys. Soc. Japan 59 3455
25. Marsman M, Paier J, Stroppa A and Kresse G 2008 J. Phys.: Condens. Matter 20 064201
26. Deak P, Aradi B and Frauenheim T 2011 Phys. Rev. B 83 155207
27. Janotti A, Varley J B, Rinke P, Umezawa N, Kresse G and Van de Walle C G 2010 Phys. Rev. B 81 085212
28. Hafner J 2008 J. Comput. Chem. 29 2044
29. Brydson R, Sauer H, Engel W, Thomas J M, Zeitler E, Kosugi N and Kuroda H 1989 J. Phys.: Condens. Matter 1 797
30. Kiejna A, Pabisiak T and Gao S W 2006 J. Phys.: Condens. Matter 18 4027
31. Harrison N M, Wang X-G, Muscat J and Scheffler M 1994 Faraday Discuss. 114 305
32. Charlton G et al 1997 Phys. Rev. Lett. 78 495
33. Pashley M D 1989 Phys. Rev. B 40 10481
34. Harrison W A 1979 J. Vac. Sci. Technol. 16 1492
35. Hendry E, Wang F, Shan J, Heinz T F and Bonn M 2004 Phys. Rev. B 69 081101
36. Krüger P et al 2008 Phys. Rev. Lett. 100 055501 (Pubitemid 351321512)
37. Kappes B B, Maddox W B, Acharya D P, Sutter P and Ciobanu C V 2011 Phys. Rev. B 84 161402