Electronic structures and optical properties of TiO 2: Improved density-functional-theory investigation

Chinese Physics B

Volumn 21, Issue 5, 2012, Pages

  Gong, Sai ^a   Liu, Bang Gui ^a  

^a INSTITUTE OF PHYSICS   (China)

Author keywords

anatase; electronic structures; optical properties; rutile

Indexed keywords

CORRELATION POTENTIAL; DIELECTRIC FUNCTIONS; DOPED-TIO; EXCHANGE POTENTIALS; EXPERIMENTAL CURVES; EXTINCTION COEFFICIENTS; FERROMAGNETIC SEMICONDUCTOR; GENERALIZED GRADIENT APPROXIMATIONS; HIGH REFRACTIVE INDEX; HIGH TEMPERATURE; HIGH TEMPERATURE FERROMAGNETISM; IMAGINARY PARTS; MANY-BODY PERTURBATION; PHOTON ENERGY; RUTILE; RUTILE AND ANATASE; TIO; WHITE PIGMENTS;

ELECTRONIC STRUCTURE; FERROMAGNETISM; LOCAL DENSITY APPROXIMATION; MATERIALS PROPERTIES; OPTICAL PROPERTIES; OXIDE MINERALS; REFRACTIVE INDEX;

TITANIUM DIOXIDE;

EID: 84860729037     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/21/5/057104     Document Type: Article

References (38)

1. Matsumoto Y, Murakami M, Shono T, Hasegawa T, Fukumura T, Kawasaki M, Ahmet P, Chikyow T, Koshihara S Y and Koinuma H 2001 Science 291 854 (Pubitemid 32120752)
2. Hong N H, Ruyter A, Prellier W and Sakai J 2004 Appl. Phys. Lett. 85 6212 (Pubitemid 40817879)
3. Griffin K A, Pakhomov A B, Wang C M, Heald S M and Krishnan K M 2005 Phys. Rev. Lett. 94 157204 (Pubitemid 40629850)
4. Yamada Y, Ueno K, Fukumura T, Yuan H T, Shimotani H, Iwasa Y, Gu L, Tsukimoto S, Ikuhara Y and Kawasaki M 2011 Science 332 1065
5. Fujishima A and Honda K 1972 Nature 238 37
6. Cardona M and Harbeke G 1965 Phys. Rev. 137 A1467
7. Hosaka N, Sekiya T, Satoko C and Kurita S 1997 J. Phys. Soc. Japan. 66 877
8. Burdett J K, Hughbanks T, Miller G J, Richardson Jr. J W and Smith J V 1987 J. Am. Chem. Soc. 109 3639
9. Tang H, Prasad K, Sanjines R, Schmid P E and Levy F 1994 J. Appl. Phys. 75 2042
10. Amtout A and Leonelli R 1995 Phys. Rev. B 51 6842
11. Tang H, Levy F, Berger H and Schmid P E 1995 Phys. Rev. B 52 7771
12. Kowalczyk S P, Mefeely F R, Ley L, Gritsyna V T and Schirley A 1977 Solid State Commun. 23 161 (Pubitemid 8570381)
13. Sanjines R, Tang H, Berger H, Gozzo F, Margaritondo G and Levy F 1994 J. Appl. Phys. 75 2945
14. Lin L B, Mot S D and Lin D L 1993 J. Phys. Chem. Solids 54 907
15. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
16. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
17. del Sole R and Girlanda R 1993 Phys. Rev. B 48 11789
18. Asahi R, Taga Y, Mannstadt W and Freeman A J 2000 Phys. Rev. B 61 7459
19. Thilagam A, Simpson D J and Gerson A R 2011 J. Phys.: Condens. Matter 23 025901
20. van Schilfgaarde M, Kotani T and Faleev S 2006 Phys. Rev. Lett. 96 226402 (Pubitemid 43839566)
21. Kotani T, van Schilfgaarde M, Faleev S V and Chantis A 2007 J. Phys.: Condens. Matter 19 365236 (Pubitemid 47413437)
22. Thulin L and Guerra J 2008 Phys. Rev. B 77 195112
23. Chiodo L, Garcia-Lastra J M, Iacomino A, Ossicini S, Zhao J, Petek H and Rubio A 2010 Phys. Rev. B 82 045207
24. Kang W and Hybertsen M S 2010 Phys. Rev. B 82 085203
25. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
26. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
27. Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
28. Koller D, Tran F and Blaha P 2011 Phys. Rev. B 83 195134
29. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Austria: Karlheinz Schwarz Technische Universität Wien)
30. Singh D J 2010 Phys. Rev. B 82 155145
31. Singh D J 2010 Phys. Rev. B 82 205102
32. Gong S and Liu B G 2011 Phys. Lett. A 375 1477
33. Guo S D and Liu B G 2012 Chin. Phys. B 21 017101
34. Guo S D and Liu B G 2011 Europhys. Lett. 93 47006
35. MacDonald A H, Pickett W E and Koelling D D 1980 J. Phys. C 13 2675
36. Kunes J, Novak P, Schmid R, Blaha P and Schwarz K 2001 Phys. Rev. B 64 153102
37. Singh D J and Nordstrom L 2006 Plane Waves, Pseudopotentials and the LAPW Method (2nd edn) (New York: Springer)
38. Ambrosch-Draxl C and Sofo J 2006 Comput. Phys. Commun. 175 1 (Pubitemid 43949086)