First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation

Physical Chemistry Chemical Physics

Volumn 18, Issue 43, 2016, Pages 29914-29922

  Cui, Zhi Hao ^a   Wu, Feng ^a   Jiang, Hong ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION ALGORITHMS; DENSITY FUNCTIONAL THEORY; ENERGY GAP; HYBRID MATERIALS; OXIDE MINERALS; STABILITY;

ANATASE STRUCTURES; ANATASE TIO 2; DENSITY-FUNCTIONAL-THEORY; FIRST-PRINCIPLE STUDY; HYBRID FUNCTIONAL; RANDOM PHASE APPROXIMATIONS; RELATIVE STABILITIES; RUTILE AND ANATASE; RUTILE STRUCTURE; RUTILE TIO 2;

TITANIUM DIOXIDE;

EID: 85159087317     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c6cp04973g     Document Type: Article

References (80)

1. Fujishima A. Honda K. Nature 1972 238 37 10.1038/238037a0 12635268
2. Linsebigler A. Lu G. Yates J. Chem. Rev. 1995 95 735 10.1021/cr00035a013
3. Nakata K. Fujishima A. J. Photochem. Photobiol., C 2012 13 169 10.1016/j.jphotochemrev.2012.06.001
4. Chen X. Mao S. S. Chem. Rev. 2007 107 2891 10.1021/cr0500535 17590053
5. Pelaez M. Nolan N. T. Pillai S. C. Seery M. K. Falaras P. Kontos A. G. Dunlop P. S. M. Hamilton J. W. J. Byrne J. A. O'Shea K. Entezari M. H. Dionysiou D. D. Appl. Catal., B 2012 125 331 10.1016/j.apcatb.2012.05.036
6. Na-Phattalung S. Smith M. F. Kim K. Du M.-H. Wei S.-H. Zhang S. B. Limpijumnong S. Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 125205 10.1103/PhysRevB.73.125205
7. Souza I. Tosoni S. Illas F. Chem. Rev. 2013 113 4456 4495 10.1021/cr300228z 23194313
8. Hanaor D. A. H. Sorrell C. C. J. Mater. Sci. 2011 46 855 874 10.1007/s10853-010-5113-0
9. Mitsuhashi T. Kleppa O. J. J. Am. Ceram. Soc. 1979 62 356 10.1111/j.1151-2916.1979.tb19077.x
10. Navrotsky A. Kleppa O. J. J. Am. Ceram. Soc. 1967 50 626 10.1111/j.1151-2916.1967.tb15013.x
11. Smith S. J. Stevens R. Liu S. Li G. Navrotsky A. Boerio-Goates J. Woodfield B. F. Am. Mineral. 2009 94 236 10.2138/am.2009.3050
12. Muscat J. Swamy V. Harrison N. M. Phys. Rev. B: Condens. Matter Mater. Phys. 2002 65 224112 10.1103/PhysRevB.65.224112
13. Labat F. Baranek P. Domain C. Minot C. Adamo C. J. Chem. Phys. 2007 126 154703 10.1063/1.2717168 17461655
14. Mehta P. Salvador P. A. Kitchin J. R. ACS Appl. Mater. Interfaces 2014 6 3630
15. Curnan M. T. Kitchin J. R. J. Phys. Chem. C 2015 119 21060
16. Swamy V. Wilson N. C. J. Phys. Chem. C 2014 118 8617
17. Dompablo M. E. A. Morales-García A. Taravillo M. J. Chem. Phys. 2011 135 054503 10.1063/1.3617244 21823708
18. Vu N. H. Le H. V. Cao T. M. Pham V. V. Le H. M. Nguyen-Manh D. J. Phys.: Condens. Matter 2012 24 405501 10.1088/0953-8984/24/40/405501 22951569
19. Conesa J. C. J. Phys. Chem. C 2010 114 22718
20. Moellmann J. Ehrlich S. Tonner R. Grimme S. J. Phys.: Condens. Matter 2012 24 424206 10.1088/0953-8984/24/42/424206 23032480
21. Langreth D. C. Perdew J. P. Solid State Commun. 1975 17 1425 10.1016/0038-1098(75)90618-3
22. Furche F. Phys. Rev. B: Condens. Matter Mater. Phys. 2001 64 195120 10.1103/PhysRevB.64.195120
23. Fuchs M. Gonze X. Phys. Rev. B: Condens. Matter Mater. Phys. 2002 65 235109 10.1103/PhysRevB.65.235109
24. Jiang H. Engel E. J. Chem. Phys. 2007 127 184108 10.1063/1.2795707 18020631
25. Ren X. Rinke P. Joas C. Scheffler M. J. Mater. Sci. 2012 47 7447 7471 10.1007/s10853-012-6570-4
26. Eshuis H. Bates J. E. Furche F. Theor. Chem. Acc. 2012 131 1084 10.1007/s00214-011-1084-8
27. Harl J. Kresse G. Phys. Rev. Lett. 2009 103 056401 10.1103/PhysRevLett.103.056401 19792517
28. Harl J. Schimka L. Kresse G. Phys. Rev. B: Condens. Matter Mater. Phys. 2010 81 115126 10.1103/PhysRevB.81.115126
29. Casadei M. Ren X. Rinke P. Rubio A. Scheffler M. Phys. Rev. Lett. 2012 109 146402 10.1103/PhysRevLett.109.146402 23083262
30. Xiao B. Sun J. Ruzsinszky A. Feng J. Perdew J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 2012 86 094109 10.1103/PhysRevB.86.094109
31. Peng H. Lany S. Phys. Rev. B: Condens. Matter Mater. Phys. 2013 87 174113 10.1103/PhysRevB.87.174113
32. Patrick C. E. Thygesen K. S. Phys. Rev. B: Condens. Matter Mater. Phys. 2016 93 035133 10.1103/PhysRevB.93.035133
33. Berland K. Cooper V. R. Lee K. Schröder E. Thonhauser T. Hyldgaard P. Lundqvist B. I. Rep. Prog. Phys. 2015 78 066501 10.1088/0034-4885/78/6/066501 25978530
34. Fetter A. L. and Walecka J. D., Quantum theory of many-particle systems, McGraw-Hill, New York, 1971
35. Fuchs K. Niquet Y. M. Gonze X. Phys. Rev. Lett. 2003 90 189701 10.1103/PhysRevLett.90.189701 12786053
36. Harl J. Kresse G. Phys. Rev. B: Condens. Matter Mater. Phys. 2008 77 045136 10.1103/PhysRevB.77.045136
37. Adler S. L. Phys. Rev. 1962 126 413 10.1103/PhysRev.126.413
38. Wiser N. Phys. Rev. 1963 129 62 10.1103/PhysRev.129.62
39. Nguyen N. L. Colonna N. de Gironcoli S. Phys. Rev. B: Condens. Matter Mater. Phys. 2014 90 045138 10.1103/PhysRevB.90.045138
40. Kresse G. Furthmüller J. Hafner J. Europhys. Lett. 1995 32 729 10.1209/0295-5075/32/9/005
41. Alfè D. Comput. Phys. Commun. 2009 180 2622 10.1016/j.cpc.2009.03.010
42. Togo A. Tanaka I. Scr. Mater. 2015 108 1 10.1016/j.scriptamat.2015.07.021
43. Baroni S. de Gironcoli S. Dal Corso A. Giannozzi P. Rev. Mod. Phys. 2001 73 515 10.1103/RevModPhys.73.515
44. Kresse G. Furthmüller J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996 54 11169 10.1103/PhysRevB.54.11169
45. Blöchl P. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1994 50 17953 10.1103/PhysRevB.50.17953
46. Perdew J. P. Ernzerhof M. Burke K. J. Chem. Phys. 1996 105 9982 10.1063/1.472933
47. Perdew J. P. Ruzsinszky A. Csonka G. I. Vydrov O. A. Scuseria G. E. Constantin L. A. Zhou X. Burke K. Phys. Rev. Lett. 2008 100 136406 10.1103/PhysRevLett.100.136406 18517979
48. Tao J. Perdew J. P. Staroverov V. N. Scuseria G. E. Phys. Rev. Lett. 2003 91 146401 10.1103/PhysRevLett.91.146401 14611541
49. Dion M. Rydberg H. Schröder E. Langreth D. C. Lundqvist B. I. Phys. Rev. Lett. 2004 92 246401 10.1103/PhysRevLett.92.246401 15245113
50. Román-Pérez G. Soler J. M. Phys. Rev. Lett. 2009 103 096102 10.1103/PhysRevLett.103.096102 19792809
51. Klimeš J. Bowler D. R. Michaelides A. J. Phys.: Condens. Matter 2010 22 022201 10.1088/0953-8984/22/2/022201 21386245
52. Klimeš J. Bowler D. R. Michaelides A. Phys. Rev. B: Condens. Matter Mater. Phys. 2011 83 195131 10.1103/PhysRevB.83.195131
53. Heyd J. Scuseria G. E. Ernzerhof M. J. Chem. Phys. 2003 118 8207 10.1063/1.1564060
54. Heyd J. Scuseria G. E. Ernzerhof M. J. Chem. Phys. 2006 124 219906 10.1063/1.2204597
55. Murnaghan F. D. Proc. Natl. Acad. Sci. U. S. A. 1944 30 244 10.1073/pnas.30.9.244
56. Birch F. Phys. Rev. 1947 71 809 824 10.1103/PhysRev.71.809
57. Kresse G., Marsman M. and Furthmüller J., VASP the guide, 2016
58. Montanari B. Harrison N. M. Chem. Phys. Lett. 2002 364 528 10.1016/S0009-2614(02)01401-X
59. Jiang H. Blaha P. Phys. Rev. B: Condens. Matter Mater. Phys. 2016 93 115203 10.1103/PhysRevB.93.115203
60. Hinuma Y. Grüneis A. Kresse G. Oba F. Phys. Rev. B: Condens. Matter Mater. Phys. 2014 90 155405 10.1103/PhysRevB.90.155405
61. Grüneis A. Kresse G. Hinuma Y. Oba F. Phys. Rev. Lett. 2014 112 096401 10.1103/PhysRevLett.112.096401 24655265
62. Rao K. V. K. Naidu S. V. N. Iyengar L. J. Am. Ceram. Soc. 1970 53 124 126 10.1111/j.1151-2916.1970.tb12051.x
63. Zhu J. Yu J. Wang Y. Chen X. Jing F. Chin. Phys. B 2008 17 2216 10.1088/1674-1056/17/6/046
64. Swamy V. Dubrovinsky L. S. J. Phys. Chem. Solids 2001 62 673 10.1016/S0022-3697(00)00204-3
65. Rao C. N. R. Can. J. Chem. 1961 39 498 500 10.1139/v61-059
66. Ranade M. R. Navrotsky A. Zhang H. Z. Banfield J. F. Elder S. H. Zaban A. Borse P. H. Kulkarni S. K. Doran G. S. Whitfield H. J. Proc. Natl. Acad. Sci. U. S. A. 2002 99 6476 6481 10.1073/pnas.251534898 11880610
67. Levchenko A. A. Li G. Boerio-Goates J. Woodfield B. F. Navrotsky A. Chem. Mater. 2006 18 6324 6332 10.1021/cm061183c
68. Csonka G. I. Perdew J. P. Ruzsinszky A. Philipsen P. H. T. Lebegue S. Paier J. Vydrov O. A. Angyan J. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 155107 10.1103/PhysRevB.79.155107
69. Cox P. A., Transition Metal Oxides: An Introduction to their Electronic Structure and Properties, Clarendon Press, 1992
70. Reyes-Coronado D. Rodriguez-Gattorno G. Espinosa-Pesqueira M. E. Cab C. de Coss R. Oskam G. Nanotechnology 2008 19 145605 10.1088/0957-4484/19/14/145605 21817764
71. Mattsson A. Österlund L. J. Phys. Chem. C 2010 114 14121
72. Jiang H. J. Chem. Phys. 2013 134 134115 10.1063/1.4798706 23574216
73. Wang H. Wu F. Jiang H. J. Phys. Chem. C 2011 115 16180
74. van Setten M. Uijttewaal G. A. de Wijs M. A. de Groot R. A. J. Am. Chem. Soc. 2007 129 2458 2465 10.1021/ja0631246 17295480
75. Widom M. Mihalkovic M. Phys. Rev. B: Condens. Matter Mater. Phys. 2008 77 064113 10.1103/PhysRevB.77.064113
76. Ogitsu T. Gygi F. Reed J. Motome Y. Schegler E. Galli G. J. Am. Chem. Soc. 2009 131 1903 1909 10.1021/ja807622w 19191703
77. Wang F. Di Valentin C. Pacchioni G. J. Phys. Chem. C 2011 115 8345 8353
78. Eshuis H. Yarkony J. Furche F. J. Chem. Phys. 2010 132 132 10.1063/1.3442749 20572696
79. Nguyen H.-V. de Gironcoli S. Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 205114 10.1103/PhysRevB.79.205114
80. Del Ben M. Schütt O. Wentz T. Messmer P. Hutter J. VandeVondele J. Comput. Phys. Commun. 2015 187 120 129 10.1016/j.cpc.2014.10.021