Electronic, elastic, acoustic and optical properties of cubic TiO 2: A DFT approach

Physica B: Condensed Matter

Volumn 420, Issue , 2013, Pages 74-80

  Mahmood, Tariq ^a,b   Cao, Chuanbao ^a   Tahir, Muhammad ^a   Idrees, Faryal ^a   Ahmed, Maqsood ^b   Tanveer, M ^a   Aslam, Imran ^a   Usman, Zahid ^a   Ali, Zulfiqar ^a   Hussain, Sajad ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b UNIVERSITY OF THE PUNJAB   (Pakistan)

Author keywords

Band structure; Cubic TiO2; Debye temperature; Mean sound velocity; Refractive index; Shear modulus

Indexed keywords

CUBIC-TIO2; DIELECTRIC FUNCTIONS; ENERGY LOSS FUNCTION; EXCHANGE-CORRELATION FUNCTIONS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; INDIRECT SEMICONDUCTOR; PLANE-WAVE PSEUDOPOTENTIAL METHOD;

ABSORPTION SPECTROSCOPY; ACOUSTICS; BAND STRUCTURE; DEBYE TEMPERATURE; ELASTIC CONSTANTS; ELASTIC MODULI; ENERGY DISSIPATION; FLUORSPAR; REFRACTIVE INDEX;

TITANIUM DIOXIDE;

EID: 84877817782     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2013.03.039     Document Type: Article

References (50)

1. L.S. Dubrovinsky Nature (London) 410 2001 653
2. S.L.H. Wang Science 288 2000 321
3. A.E. Goresy Science 293 2001 1467
4. N.A. Dubrovinskaia Phys. Rev. Lett. 87 2001 275501
5. J. Muscat Phys. Rev. B 65 2002 224112
6. Y. Al-Khatatbeh Phys. Rev. B 79 2009 134114
7. M. Mattesini Phys. Rev. B 70 2004 115101
8. B.H. Park Appl. Phys. Lett. 80 2002 1174
9. V. Swamy Appl. Phys. Lett. 89 2006 163118
10. J.K. Dewhurst, and J.E. Lowther Phys. Rev. B 54 1996 R3673
11. R. Ahuja, and L.S. Dubrovinsky J. Phys. Condens. Matter 14 2002 10995
12. Y. Matsumoto, M. Murakami, T. Shono, T. Hasegawa, T. Fukumura, M. Kawasaki, P. Ahmet, T. Chikyow, S. Koshihara, and H. Koinuma Science 291 2001 854
13. Z. Zhang, Q. Ge, S.C. Li, B.D. Kay, J.M. White, and Z. Dohnalek Phys. Rev. Lett. 99 2007 126105
14. F. Fresno, D. Tudela, A.J. Maira, F. Rivera, J.M. Coronado, and J. Soria Appl. Organomet. Chem. 20 2006 220
15. R. Asahi Science 293 2001 269
16. H.G. Yang Nature (London) 453 2008 638
17. Y. Gai Phys. Rev. Lett. 102 2009 036402
18. M. Mattesini, J.S. de Almeida, L. Dubrovinsky, N. Dubrovinskaia, B. Johansson, and R. Ahuja Phys. Rev. B 70 2004 212101
19. D.Y. Kim, J.S. Almeida, L. Koci, and R. Ahuja Appl. Phys. Lett. 90 2007 171903
20. V. Swamy, and B.C. Muddle Phys. Rev. Lett. 98 2007 035502
21. Xiang-Feng Zhou, Xiao Dong, Guang-Rui Qian, Lixin Zhang, Yonjun Tian, and Hui-Tian Wang Phys. Rev. B 82 2010 060102
22. R. Miloua, Z. Kebbab, N. Benramdane, M. Khadraoui, and F. Chiker Comput. Mater. Sci. 50 2011 2142
23. Yongcheng Liang, Bin Zhang, and Jianzhi Zhao Phys. Rev. B 77 2008 094126
24. D. Vanderbilt Phys. Rev. B 41 1990 7892
25. W. Kohn, and L.J. Sham Phys. Rev. A 140 1965 1133
26. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
27. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
28. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
29. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C. Payne Z KRISTALLOGR 220 5-6 2005 567
30. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
31. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
32. Z. Wu, and R.E. Cohen Phys. Rev. B 73 2006 235116
33. B. Hammer, L.B. Hansen, and J.K. Norskov Phys. Rev. B 59 1999 7413
34. J.P. Perdew Phys. Rev. Lett. 100 2008 136406
35. Ming-Yu Kuo, Cheng-Lung Chen, Chih-Yu Hua, Hsiao-Ching Yang, and Pouyan Shen J. Phys. Chem. B 109 2005 8693
36. J.P. Poirier Introduction to the Physics of the Earth's Interior 1991 Cambridge University Press Cambridge
37. F. Occelli, D.L. Farber, J. Badro, C.M. Aracne, D.M. Teter, M. Hanfland, B. Canny, and B. Couzinet Phys. Rev. Lett. 93 2004 095502
38. C. Stampfl, and C.G. Van de Wall Phys. Rev. B 59 1999 5521
39. J.P. Perdew, and M. Levy Phys. Rev. Lett. 51 1983 1884
40. L.J. Sham, and M. Schluter Phys. Rev. Lett. 51 1983 1888 1891
41. M. Born, and K. Huang Dynamical Theory of Crystal Lattices 1956 Clarendon Oxford
42. X.G. Ma, P. Liang, L. Miao, S.W. Bie, C.K. Zhang, L. Xu, and J.J. Jiang Phys. Status Solidi B 246 9 2009 2132
43. Wei Lu, Hai Wang, Yongming Hua, Haitao Huang, and Haoshuang Gu Physica B 404 2009 79
44. Y. Liang, and B. Zhang Phys. Rev. B 76 2007 132101
45. M.A. Caravaca, J.C. Mino, V.J. Perez, R.A. Casali, and C.A. Ponce J. Phys. Condens. Matter 21 2009 015501
46. S. Adachi Properties of Group-IV, III-V and II-VI Semiconductors 2005 John Wiley & Sons Ltd. England
47. T. Mahmood Physica B 407 2012 958
48. S.H. Wemple J. Chem. Phys. 67 1977 2151
49. R.J. Gonzalez, R. Zallen, and H. Berger Phys. Rev. B 55 1997 7014
50. D.R. Lide 2000 CRC Press Boca Raton