Properties of amorphous and crystalline titanium dioxide from first principles

Journal of Materials Science

Volumn 47, Issue 21, 2012, Pages 7515-7521

  Prasai, Binay ^a   Cai, Bin ^a   Underwood, M Kylee ^b   Lewis, James P ^b   Drabold, D A ^a  

^a OHIO UNIVERSITY   (United States)

^b WEST VIRGINIA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONDUCTION BAND EDGE; CRYSTALLINE TITANIUM DIOXIDE; DIELECTRIC FUNCTIONS; FIRST PRINCIPLES METHOD; FUNDAMENTAL ABSORPTION EDGE; ISOTROPIC OPTICAL PROPERTIES; PARTICIPATION RATIOS; STATIC DIELECTRIC CONSTANTS;

ATOMS; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; ELECTRONIC DENSITY OF STATES; OPTICAL PROPERTIES; OXIDE MINERALS;

TITANIUM DIOXIDE;

EID: 84865235288     PISSN: 00222461     EISSN: 15734803     Source Type: Journal    
DOI: 10.1007/s10853-012-6439-6     Document Type: Article

References (37)

1. Fujishima A, Honda K (1972) Nat Biotechnol 238:37
2. Chen X, Mao SS (2007) Chem Rev 107(7):2891
3. Yin H, Wada Y, Kitamura T, Kambe S, Murasawa S, Mori H, Sakata T, Yanagida S (2001) J Mater Chem 11(6):1694
4. Petkov V, Holzhüter G, Tröge U, Gerber Th, Himmel B (1998) J Non Cryst Solids 231(1-2):17
5. Zhang H, Banfield JF (2002) Chem Mater 14(10):4145
6. Hoang VV (2007) Phys Stat Solid B 244(4):1280
7. Hoang VV, Zung H, Trong NHB (2007) Eur Phys J D 44(3):515
8. Zhang HZ, Chen B, Banfield JF (2008) Phys Rev B 78(21):214106
9. Hoang VV (2008) Nanotechnology 19:105706
10. Zou JA, Gao JC, Xie FY (2010) J Alloy Compd 497(1-2):420
11. Randorn C, Irvine JTS, Robertson P (2008) Int J Photoenergy. Article ID 426872
12. Kanna M, Wongnawa S, Buddee S, Dilokkhunakul K, Pinpithak P (2010) J Sol Gel Sci Technol 53(2):162
13. Jeong HY, Lee JY, Choi SY (2010) Adv Funct Mater 20(22):3912
14. Battiston GA, Gerbasi R, Gregori A, Porchia M, Cattarin S, Rizzi GA (2000) Thin Solid Films 371(1-2):126
15. Zhao ZW, Tay BK, Yu GQ (2004) Appl Opt 43(6):1281
16. Kresse G, Furthmuller J (1996) Comput Mater Sci 6(1):15
17. Kresse G, Furthmuller J (1996) Phys Rev B 54(16):11169
18. Kresse G, Hafner J (1993) Phys Rev B 47(1):558
19. Vanderbilt D (1990) Phys Rev B 41(11):7892
20. Perdew JP, Burke K, Wang Y (1996) Phys Rev B 54(1):0163
21. Prasai B, Cai B, Underwood MK, Lewis JP, Drabold DA (2011) Materials Science and Technology Conference Proceedings, p 12
22. Drabold DA (2009) Eur Phys J B 68(1):1
23. Lide DR (ed) (1997) CRC handbook of chemistry and physics, 77th edn. CRC, Boca Raton
24. Monkhorst HJ, Pack JD (1976) Phys Rev B 13:5188
25. Shirley R, Kraft M (2010) Phys Rev B 81(7):075111
26. Islam MM, Bredow T, Gerson A (2007) Phys Rev B 76:045217
27. Fahmi A, Minot C, Silvi B, Causá M (1993) Phys Rev B 47:11717
28. Cromer DT, Herrington K (1955) J Am Chem Soc 77(18):4708
29. Howard CJ, Sabine TM, Dickson F (1992) Acta Cryst 47:462
30. Mo SD, Ching W (1995) Phys Rev B 51(19):13023
31. Amtout A, Leonelli R (1995) Phys Rev B 51(11):6842
32. Tang H, Berger H, Schmid PE, Lévy F, Burri G (1993) Solid State Commun 87:847
33. Valencia S, Marín JM, Restrepo G (2010) Open Mater Sci J 4:9
34. Atta-Fynn R, Biswas P, Ordejon P, Drabold DA (2004) Phys Rev B 69:085207
35. Cai B, Drabold DA (2011) Phys Rev B 84:075216
36. Cohen ML, Chelikowsky JR (1989) In: Cardona M (ed) Electronic structure and optical properties of semiconductors, 2nd edn. Springer, Berlin
37. Weaire D (1971) Phys Rev Lett 26:1541