DFTU calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

Journal of Chemical Physics

Volumn 135, Issue 5, 2011, Pages

  Arroyo De Dompablo, M E ^a   Morales Garca, A ^a   Taravillo, M ^a  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT PRESSURES; BAND GAPS; GENERALIZED GRADIENT APPROXIMATIONS; HIGH-PRESSURE BEHAVIOR; PARAMETER VALUES; RELATIVE STABILITIES; RUTILE PHASE; SELF-INTERACTIONS; TIO; TRANSITION PRESSURE;

CRYSTAL LATTICES; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXPERIMENTS; OXIDE MINERALS; TITANIUM DIOXIDE;

PHASE STABILITY;

EID: 80051677695     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3617244     Document Type: Article

References (72)

1. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44 (3), 943 (1991). 10.1103/PhysRevB.44.943
2. F. Zhou, C. A. Marianetti, M. Cococcioni, D. Morgan, and G. Ceder, Phys. Rev. B 69 (20), 201101 (2004). 10.1103/PhysRevB.69.201101
3. M. V. Ganduglia-Pirovano, A. Hofmann, and J. Sauer, Surf. Sci. Rep. 62, 219 (2007). 10.1016/j.surfrep.2007.03.002
4. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48 (23), 16929 (1993). 10.1103/PhysRevB.48.16929
5. J. Hubbard, Proc. R. Soc. London, Ser. A 276, 238 (1963). 10.1098/rspa.1963.0204
6. L. Wang, T. Maxisch, and G. Ceder, Phys. Rev. B 73 (19), 195107 (2006). 10.1103/PhysRevB.73.195107 (Pubitemid 43673534)
7. F. Zhou, K. S. Kang, T. Maxisch, G. Ceder, and D. Morgan, Solid State Commun. 132 (3-4), 181 (2004); 10.1016/j.ssc.2004.07.055
8. N. Biskup, J. L. Martinez, M. E. A. y de Dompablo, P. Diaz-Carrasco, and J. Morales, J. Appl. Phys. 100 (9), 093908 (2006). 10.1063/1.2364045 (Pubitemid 44772602)
9. A. Schrn, C. Rdl, and F. Bechstedt, Phys. Rev. B 82, 165109 (2010). 10.1103/PhysRevB.82.165109
10. M. E. Arroyo-de Dompablo, N. Biskup, J. M. Gallardo-Amores, E. Moran, H. Ehrenberg, and U. Amador, Chem. Mater. 22, 994 (2010). 10.1021/cm9018869
11. D. D. Cuong, B. Lee, K. M. Choi, H.-S. Ahn, S. Han, and J. Lee, Phys. Rev. Lett. 98, 115503 (2007); 10.1103/PhysRevLett.98.115503 (Pubitemid 46434393)
12. M. Nolan, S. D. Elliott, J. S. Mulley, R. A. Bennett, M. Basham, and P. Mulheran, Phys. Rev. B 77, 235424 (2008). 10.1103/PhysRevB.77.235424
13. M. E. Arroyo-de Dompablo, P. Rozier, M. Morcrette, and J. M. Tarascon, Chem. Mater. 19, 2411 (2007). 10.1021/cm0612696 (Pubitemid 46834337)
14. G. Barcaro, I. O. Thomas, and A. Fortunelli, J. Chem. Phys. 132, 124703 (2010). 10.1063/1.3366689
15. E. Finazzi, C. Di Valentin, G. Pacchioni, and A. Selloni, J. Chem. Phys. 129, 154113 (2008). 10.1063/1.2996362
16. C. Arrouvel, S. C. Parker, and M. S. Islam, Chem. Mater. 21, 4778 (2009). 10.1021/cm900373u
17. N. A. Deskins and M. Dupuis, Phys. Rev. B 75, 195212 (2007). 10.1103/PhysRevB.75.195212
18. V. Swamy and B. C. Muddle, Phys. Rev. Lett. 98, 035502 (2007). 10.1103/PhysRevLett.98.035502 (Pubitemid 46156849)
19. J. Muscat, V. Swamy, and N. M. Harrison, Phys. Rev. B 65, 224112 (2002). 10.1103/PhysRevB.65.224112
20. X. J. Han, L. Bergqvist, P. H. Dederichs, H. Mller-Krubhaar, J. K. Christie, S. Scandolo, and P. Tangney, Phys. Rev. B 81, 134108 (2010). 10.1103/PhysRevB.81.134108
21. F. Labat, P. Baranek, C. Domain, C. Minot, and C. Adamo, J. Chem. Phys. 126, 154703 (2007). 10.1063/1.2717168 (Pubitemid 46644950)
22. Y. Zhang, W. Lin, Y. Li, K. Ding, and J. Li, J. Phys. Chem. B 109, 19270 (2005). 10.1021/jp0523625 (Pubitemid 41542004)
23. C. Persson and A. Ferreira da Silva, Appl. Phys. Lett. 86, 231912 (2005). 10.1063/1.1940739 (Pubitemid 40890867)
24. A. Fahmi, C. Minot, B. Silvi, and M. Caus, Phys. Rev. B 47 (18), 11717 (1993). 10.1103/PhysRevB.47.11717
25. B. J. Morgan and G. W. Watson, J. Phys. Chem. C 114, 2321 (2010). 10.1021/jp9088047
26. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). 10.1063/1.2204597 (Pubitemid 43877849)
27. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
28. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. ngyn, J. Chem. Phys. 124, 154709 (2006). 10.1063/1.2187006
29. J. L. Margrave and B. D. Kybett, Technical Report No. AFMO-TR-65, 1965, p. 123.
30. S. J. Smith, R. Stevens, S. Liu, G. Li, A. Navrotsky, J. Boerio-Goates, and B. F. Woodfield, Am. Mineral. 94, 236 (2009). 10.2138/am.2009.3050
31. A. A. Levchenko, G. Li, J. Boerio-Goates, B. F. Woodfield, and A. Navrotsky, Chem. Mater. 18, 6324 (2006). 10.1021/cm061183c (Pubitemid 46132794)
32. M. R. Ranade, A. Navrotsky, H. Z. Zhang, J. F. Banfield, S. H. Elder, A. Zaban, P. H. Borse, S. K. Kulkarni, G. S. Doran, and H. J. Whitfield, Proc. Natl. Acad. Sci. U.S.A 99, 6476 (2002). 10.1073/pnas.251534898 (Pubitemid 34492354)
33. T. Arlt, M. Bermejo, M. A. Blanco, L. Gerward, J. Z. Jiang, J. S. Olsen, and J. M. Recio, Phys. Rev. B 61, 14414 (2000). 10.1103/PhysRevB.61.14414
34. T. Ohsaka, S. Yamaoka, and O. Shimomura, Solid State Commun. 30, 345 (1979); 10.1016/0038-1098(79)90648-3 (Pubitemid 10405425)
35. K. Lagarec and S. Desgreniers, Solid State Commun. 94, 519 (1995). 10.1016/0038-1098(95)00129-8
36. H. Arashi, J. Phys. Chem. Solids 53, 355 (1992). 10.1016/0022-3697(92) 90168-D
37. V. L. Campo and M. Cococcioni, J. Phys. Condens. Matter 22, 055602 (2010); 10.1088/0953-8984/22/5/055602
38. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71 (3), 035105 (2005). 10.1103/PhysRevB.71.035105 (Pubitemid 40396386)
39. L. Li, Y. Wen, and C. Jin, Phys. Rev. B 73, 174115 (2006). 10.1103/PhysRevB.73.174115 (Pubitemid 43788504)
40. L. Wang, T. Maxisch, and G. Ceder, Phys. Rev. B 73 (19), 195107 (2006). 10.1103/PhysRevB.73.195107 (Pubitemid 43673534)
41. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996).
42. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52 (8), R5467 (1995). 10.1103/PhysRevB.52.R5467
43. P. E. Bloch, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
44. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77 (18), 3865 (1996). 10.1103/PhysRevLett.77.3865
45. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
46. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, Z. Szotek, W. M. Temmerman, and A. P. Sutton, Phys. Status Solidi A 166 (1), 429 (1998). 10.1002/(SICI)1521-396X(199803)166:1429::AID-PSSA4293.0.CO;2-F
47. F. Birch, Phys. Rev. 71, 809 (1947). 10.1103/PhysRev.71.809
48. V. L. Chevrier, S. P. Ong, R. Armiento, M. K. Y. Chan, and G. Ceder, Phys. Rev. B 82, 075122 (2010). 10.1103/PhysRevB.82.075122
49. B. O. Marinder and A. Magneli, Acta Chem. Scand. 11, 1635 (1957); 10.3891/acta.chem.scand.11-1635
50. D. B. Rogers, R. D. Shannon, A. W. Sleight, and J. L. Gillson, Inorg. Chem. 8, 841 (1969); 10.1021/ic50074a029
51. P. I. Sorantin and K. Schwarz, Inorg. Chem. 31, 567 (1992). 10.1021/ic00030a009
52. J. B. Goodenough, Prog. Solid State Chem. 5, 145 (1971). 10.1016/0079-6786(71)90018-5
53. D. C. Cronemeyer, Phys. Rev. 87, 876 (1952). 10.1103/PhysRev.87.876
54. H. Tang, H. Berger, P. E. Schmid, F. Lévy, and G. Burri, Solid State Commun. 87, 847 (1993). 10.1016/0038-1098(93)90427-O (Pubitemid 23704267)
55. A. Janotti, J. B. Varley, P. Rinke, N. Umezawa, G. Kresse, and C. G. Van de Walle, Phys. Rev. B 81, 085212 (2001). 10.1103/PhysRevB.81.085212
56. Chemical Bonding in Solids, edited by, J. K. Burdett, (Oxford University Press, New York, 1995).
57. See supplementary material at http://dx.doi.org/10.1063/1.3617244 E-JCPSA6-135-027129 for DOS of anatase-GGAU and rutile-LDAU.
58. H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. B 82, 045108 (2010). 10.1103/PhysRevB.82.045108
59. D. W. Fischer, Phys. Rev. B 5, 4219 (1972); 10.1103/PhysRevB.5.4219
60. K. Tsutsumi, O. Aita, and K. Ichikawa, Phys. Rev. B 15, 4638 (1977); 10.1103/PhysRevB.15.4638
61. F. M. F. de Groot, J. C. Fuggle, B. T. Thole, and G. A. Sawatzky, Phys. Rev. B 41, 928 (1990); 10.1103/PhysRevB.41.928
62. L. A. Grunes, R. D. Leapman, C. N. Wilker, R. Hoffmann, and A. B. Kunz, Phys. Rev. B 25, 7157 (1982). 10.1103/PhysRevB.25.7157
63. F. M. F. de Groot, J. Faber, J. J. M. Michielis, M. T. Czyzyk, M. Abbate, and J. C. Fuggle, Phys. Rev. B 48, 2074 (1993). 10.1103/PhysRevB.48.2074
64. R. A. Robie and D. R. Waldaum, U. S. Geol. Surv. Bull. No. 1259, pp. 146 (1968).
65. L. Ning, Y. Zhang, and Z. Cui, J. Phys. Condens. Matter 21, 455601 (2009). 10.1088/0953-8984/21/45/455601
66. K. Persson, G. Ceder, and D. Morgan, Phys. Rev. B 73 (11), 115201 (2006). 10.1103/PhysRevB.73.115201 (Pubitemid 43352287)
67. C. Loschen, J. Carrasco, K. M. Neyman, and F. Illas, Phys. Rev. B 75, 035115 (2007). 10.1103/PhysRevB.75.035115
68. K. Persson, A. Bengtson, G. Ceder, and D. Morgan, Geophys. Res. Lett. 33 (16), L16306, doi:10.1029/2006GL026621 (2006). 10.1029/2006GL026621 (Pubitemid 44945704)
69. J. F. Mammone, S. K. Sharma, and M. Nicol, Solid State Commun. 34, 799 (1980). 10.1016/0038-1098(80)91055-8 (Pubitemid 11433943)
70. C. N. R. Rao, Can. J. Chem. 39, 498 (1961). 10.1139/v61-059
71. M. W. Chase, NIST-JANAF Thermochemical Tables (American Chemical Society, New York, 1998).
72. D. G. Isaak, J. D. Carnes, O. L. Anderson, H. Cynn, and E. Hake, Phys. Chem. Miner. 26, 31 (1998). 10.1007/s002690050158 (Pubitemid 29163846)