Electronic, elastic, optical properties of rutile TiO 2 under pressure: A DFT study

Physica B: Condensed Matter

Volumn 407, Issue 6, 2012, Pages 958-965

  Mahmood, Tariq ^a,b   Cao, Chuanbao ^a   Khan, Waheed S ^a   Usman, Zahid ^a   Butt, Faheem K ^a   Hussain, Sajad ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b UNIVERSITY OF THE PUNJAB   (Pakistan)

Author keywords

Acoustic waves speed; Debye temperature; Density of states; Hydrostatic pressure; Refractive index; Ultrasoft pseudopotential

Indexed keywords

ACOUSTIC WAVE SPEED; ACOUSTIC-WAVES-SPEED; COMPUTATIONAL RESULTS; DENSITY OF STATE; DENSITY OF STATES; DFT STUDY; ELECTRONIC BAND STRUCTURE; ENERGY LOSS FUNCTION; FIRST PRINCIPLE PSEUDOPOTENTIAL METHODS; GENERALIZED GRADIENT APPROXIMATIONS; MECHANICALLY STABLE; PRESSURE DERIVATIVE OF BULK MODULUS; RUTILE TIO; ULTRASOFT PSEUDOPOTENTIALS;

ACOUSTICS; BAND STRUCTURE; DEBYE TEMPERATURE; ELASTIC CONSTANTS; ELASTIC MODULI; ENERGY DISSIPATION; HYDROSTATIC PRESSURE; OXIDE MINERALS; STABILITY CRITERIA; TITANIUM DIOXIDE;

REFRACTIVE INDEX;

EID: 84856691504     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.12.114     Document Type: Article

References (75)

1. U. Diebold Surf. Sci. Rep. 48 2003 53
2. G.L. Griffin, and K.L.J. Siefering Electrochem. Soc. 137 1990 1206
3. J.M. Wu, and C.J.J. Chen Am. Ceram. Soc. 73 1990 420
4. O.K. Varghese, and C.A.J. Grimes Nanosci. Nanotechnol. 3 2003 277
5. M. Lazzeri, A. Vittadini, and A. Selloni Phys. Rev. B 63 2001 155409
6. A. Fujishima, and K. Honda Nature 138 1972 37
7. R. Asahi, T. Morikawa, T. Ohwaki, K. Aoki, and Y. Taga Science 293 2001 269
8. T. Lindgren, J.M. Mwabora, E. Avendano, J. Jansson, A. Hoel, C.-G. Granqvist, and S.-E.J. Lindquist Phys.Chem. B 107 2003 5709
9. H. Irie, Y. Watanabe, and S.-E.J. Lindquist Phys. Chem. B 107 2003 5483
10. J.L. Gole, J.D. Stout, C. Burda, Y. Lou, and X.J. Chen Phys. Chem. B 108 2004 1230
11. O. Diwald, T.L. Thompshon, T. Zubkov, E.G. Goralski, S.D. Walck, and J.T. Yates Jr. J. Phys. Chem. B 108 2004 6004
12. R. Nakamura, T. Tanaka, and Y.J. Nakato Phys. Chem. B 108 2004 10617
13. S. Sakthivel, and H. Kisch Chem. Phys. Chem. 4 2003 487
14. Zhu Jun, Yu Jing-Xin, Wang Yan-Ju, Chen Xiang-Rong, and Jing Fu-Qian China Phys. Soc. 17 6 2008 2216
15. J.K. Burdett, T. Hughabanks, G.J. Miller, J.W. Richardson Jr., and J.V. Smith J. Am. Chem. Soc. 109 12 1987 3639
16. C. Di Valentin, G. Pacchioni, A. Selloni, S. Livraghi, and E. Giamello J. phys. Chem. B 109 2005 11414
17. C. Di Valentin, G. Pacchioni, and A. Selloni Phys. Rev. B 70 2004 085116
18. Zh. Lin, A. Orlov, R.M. Lambert, and M.C.J. Payne Phys. Chem. B 109 2005 20948
19. S.U.M. Khan, M. Al-Shahry, and W.B. Ingler Jr Science 297 2002 2243
20. W. Zhao, W. Ma, Ch. Chen, J. Zhao, and Zh. Shuai J. Am. Chem. Soc. 126 2004 4782
21. L. Lin, W. Lin, Y. Zhu, B. Zhao, and Y. Xie Chem. Lett. 34 2005 284
22. F. Labat, P. Baranek, C. Domain, C. Minot, and C. Adamo J. Chem. Phys. 126 2007 154703
23. M.M. Islam, T. Bredow, and A. Gerson Phys. Rev. B 76 2007 045217
24. H. Fox, K.E. Newman, W.F. Schneider, and S.A. Corecelli J. Chem. Theory Comput. 6 2010 499
25. E. Cho, S Han, H.-S. Ahn, K.-R. Lee, S.K. Kim, and C.S. Hwang Phys. Rev. B 73 2006 193202
26. Mattioli, F. Filippone, P. Alippi, and A.A. Bonapasta Phys. Rev. B 78 2008 241201
27. R. Shirley, M. Kraft, and O.R. Inderwildi Phys. Rev. B 81 2010 075111
28. C. Person, and A.F. da Silva Appl. Phys. Lett. 86 2005 231912
29. S Ogata, H Lyetomi, and K. Tsurata J. Appl. Phys. 86 1999 6
30. Wan-Jian Yin, Shiyou Chen, Ji-Hui Yang, Xin-Gao Gong, Yanfa Yan, and Su-Huai Wei Appl. Phys. Lett. 96 2010 221901
31. D G Isaak, J D Carnes, O L Anderson, and H. Cynn Phys. Chem. Miner. 26 1998 31
32. V Swamy, and J D Gale Phys. Rev. B 62 2000 9
33. J Muscat, V Swamy, and N M Harrison Phys. Rev. B 65 2002 224112
34. M H Manghnani J. Geophys. Res. 74 1969 4317
35. A. Bouhemadoua, and R. Khenata Phys. Lett. A 25 2006 339
36. L. Louail, D. Maouche, A. Roumili, and F.A. Sahraoui Mater. Lett. 58 2004 2975
37. Yahya Al-Khtatbeh, Kanani K.M. Lee, and Boris Kiefer Phys. Rev. B 79 2009 134114
38. D Vanderbilt Phys. Rev. B 41 1990 7892
39. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
40. Zahid Usman, Chuanbao Cao, Ghulam Nabi, Dou Yan Kun, Waheed S. Khan, Tariq Mehmood, and Sajad Hussain J. Phys. Chem. A 115 24 2011 6622
41. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
42. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 16 1977 1748
43. B.G. Pfrommer, M. Cote, S.G. Louie, and M.L. Cohen J. Comput. Phys. 131 1997 133
44. R Wyckoff 2nd ed. Cryst. Struct 1 1964 Interscience New York
45. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 244
46. H. Akbarzadeh, and M.R. Mohammadizadeh Comput. Mater. Sci. 8 1997 335
47. M. Iuga, G. Steinle-Neumann, and J. Meinhardt Eur. Phys. J. B 58 2007 127
48. K.M. Glassford, and J.R. Chelikowsky Phys. Rev. B 46 1992 1284
49. Z.L. Zeng, and X.C. Wang J. At. Mol. Sci. 1 2010 177 F.D
50. Y F Lei, Y X Leng, and P Yang Sci. China Ser. E-Technol. Sci. 52 9 2009 2742
51. J.P. Perdew, and M. Levy Phys. Rev. Lett. 51 1983 1884
52. L.J. Sham, and M. Schluter Phys. Rev. Lett. 51 1983 1888
53. S.M. Baizaee, and N. Mousavi Physica B 404 2009 2111
54. S.P. Kowalczyk, F.R. Mefeely, L. Ley, V.T. Gritsyna, and A. Schirley Solid State Commun. 23 1977 161
55. S. Tian Materials Physical Properties. 2004 Beijing University of Aeronautics and Astronautics Press Beijing
56. L. Fast, J.M. Wills, B. Johansson, and O. Eriksson Phys. Rev. B 51 1995 17431 17438
57. Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, and Hao Tian Solid State Sci. 12 2010 1748
58. W.J. Alton, and A.J. Barlow J. Appl. Phys. 38 10 1967 3817
59. M. Grimsditch, A. Polian, V. Brazhkin, and D. Balitskii J. Appl. Phys. 83 1998 3018
60. G.V. Sinko, and N.A. smirnov J. Phys. Condens. Matter 14 2002 6989
61. M. Born, and K. Huang Dynamical Theory and Experiment I 1982 Springer-Verlag Berlin
62. W.L. Ferrer Algebra 1941 Clarendon Press Oxford, England 138
63. W. Voigt Lehrbuch der Kristallphysik 1928 Leipzig Taubner
64. A. Reuss, and Z. Angew Math. Mech. 9 1929 55
65. R. Hill Proc.Soc. London A 65 1952 350
66. E. Shojaee, and M.R. Mohammadizadeh J. Phys. Condens. Matter 22 2010 015401
67. 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
68. L.D. Landau, and E.M. Lifshitz Theory of Elasticity Third Edition 1986 Paragamon Oxford Chapter 1
69. O.L.J. Anderson Phys. Chem. Solids 24 1963 909
70. I.J. FRITZ J. Phys. Chem. Solids 35 1974 817
71. F. Decremps, M. Fischer, A. Polian, and M. Sieskind Eur. Phys. J. B 5 1998 7
72. R.C. Fang Solid Spectros 2003 Chinese Science Technology University Press Hefei
73. Y. Zhang, and W.M. Shen Basic of Solid Electronics 2005 Zhe Jiang University Press Hangzhou
74. T.A. Darvis, and K. Vedam J.Opt.Soc.Am. 58 1968 1446
75. D.R. Lide Handbook of Chemistry and Physics 2003 CRC Boca Raton, FL