Structural stability of TiO2 at high pressure in density-functional theory based calculations

Journal of Physics Condensed Matter

Volumn 22, Issue 29, 2010, Pages

  Wu, Xiang ^a,b   Holbig, Eva ^a   Steinle Neumann, Gerd ^a  

^a UNIVERSITÄT BAYREUTH   (Germany)

^b Peking University   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BADDELEYITE; BAND GAPS; BULK MODULUS; COLUMBITE STRUCTURE; CRYSTAL-FIELD SPLITTING; ELECTRON DENSITIES; HIGH PRESSURE; HIGH-PRESSURE STRUCTURES; LINEARIZED AUGMENTED PLANE WAVES; NEW STUDY; PRESSURE-INDUCED PHASE TRANSITION; PROJECTOR AUGMENTED WAVES; SINGLE CRYSTAL ELASTIC CONSTANTS; STRUCTURAL STABILITIES; SUPERHARD; TIO; ZERO PRESSURE;

CONDUCTION BANDS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; HETEROJUNCTIONS; OXIDE MINERALS; POLYMORPHISM; SINGLE CRYSTALS; STABILITY; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

PHASE TRANSITIONS;

EID: 77954322184     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/29/295501     Document Type: Article

References (47)

1. Li J G, Ishigaki T and Sun D X 2007 J. Phys. Chem. C 111 4969
2. Bach U, Lupo D, Comte P, Moser J E, Weissortel F, Salbeck J, Spreitzer H and Gratzel M 1998 Nature 395 583
3. Mattesini M, de Almeida J S, Dubrovinsky L, Dubrovinskaia N, Johansson B and Ahuja R 2004 Phys. Rev. B 70 212101
4. Wu Y, Fei Y, Jin Z and Liu X 2009 Earth Planet. Sci. Lett. 282 275
5. Navrotsky A, Jamieson J C and Kleppa O J 1967 Science 158 388
6. Mitsuhashi T and Kleppa O J 1979 J. Am. Ceram. Soc. 62 356
7. 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 and Whitfield H J 2002 Proc. Natl Acad. Sci. USA 99 485
8. Sheng P Y, Hwang S L, Chu H T, Yu T F, Pan C N and Huang W L 2005 Eur. J. Mineral. 17 543
9. Simons P Y and Sharma M 1976 Acta Crystallogr. 23 334
10. Sato H, Endo S, Sugiyama M, Kikagawa T, Shimomira O and Kusaba K 1991 Science 251 786
11. Haines J and Leger J M 1993 Physica B 192 233
12. Tang J and Endo S 1993 J. Am. Ceram. Soc. 76 796
13. Gerward L and Olsen J S 1997 J. Appl. Crystallogr. 30 259
14. Olsen J S, Gerward L and Jiang J Z 1999 J. Phys. Chem. Solids 60 229
15. Arlt T, Bermejo M, Blanco M A, Gerward L, Jiang J Z, Olsen J S and Recio J M 2000 Phys. Rev. B 61 14414
16. Dubrovinskaia N A, Dubrovinsky L S, Ahuja R, Prakapenka V B, Dmitriev V, Weber H P, Osorio-Guillen J M and Johansson B 2001 Phys. Rev. Lett. 87 275501
17. Dubrovinsky L, Dubrovinskaia N, Swamy V, Muscat J, Harrison N M, Ahuja R, Holm B and Johansson B 2001 Nature 410 653
18. Ahuja R and Dubrovinsky L 2002 J. Phys.: Condens. Matter 14 10995
19. Nishio-Hamane D, Shimizu A, Nakahira R, Niwa K, Sano-Furukawa A, Okada T, Yagi T and Kikegawa T 2010 Phys. Chem. Miner. 37 129
20. Al-Khatatbeh Y, Lee K K M and Kiefer B 2009 Phys. Rev. B 79 134114
21. Swamy V and Muddle B C 2007 Phys. Rev. Lett. 98 035502
22. Liang Y, Zhang B and Zhao J 2008 Phys. Rev. B 77 094126
23. Mammone J F and Sharma M 1980 Solid State Commun. 34 799
24. Arashi H 1992 J. Phys. Chem. Solids 53 355
25. Liu L and Mernagh T P 1992 Eur. J. Mineral. 4 45
26. Dewhurst J K and Lowther J E 1996 Phys. Rev. B 54 R3673
27. Muscat J, Swamy V and Harrison N M 2002 Phys. Rev. B 65 224112
28. Sasaki T 2002 J. Phys.: Condens. Matter 14 10557
29. Caravaca M A, Mĩo J C, Pérez V J, Casali R A and Ponce C A 2008 J. Phys.: Condens. Matter 21 015501
30. Koi L, Kim D Y, De Almeida J S, Mattesini M, Isaev E and Ahuja R 2008 J. Phys.: Condens. Matter 20 345218
31. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
32. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2002 WIEN2k, An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties, revised edition June 2002, Univ Prof. Dr. Karlheinz Schwarz, Technische Universität Wien, Institut für Physikalische und Theoretische Chemie, Getreidemarkt 9/156A-1060Wien/Austria
33. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
34. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
35. Birch F 1947 Phys. Rev. 71 809
36. Mookherjee M and Steinle-Neumann G 2009 Geophys. Res. Lett. 36 L08307
37. Iuga M, Steinle-Neumann G and Meinhardt J 2007 Eur. Phys. J. B 58 127
38. Ming L C and Manghanmi M H 1979 J. Geophys. Res. 84 4777
39. Isaak D G, Carnes J D, Anderson O L, Cynn H and Hake E 1998 Phys. Chem. Miner. 26 31
40. Grimsditch M H and Ramdas A K 1976 Phys. Rev. B 14 1670
41. Manghnani M H 1969 J. Geophys. Res. 74 4317
42. Hill R 1952 Proc. Phys. Soc., Lond. A 65 349
43. Watt J P 1987 Comput. Geosci. 13 441
44. Zener C 1948 Elasticity and Anelasticity of Metals (Chicago, IL: University of Chicago Press) p16
45. Panda K B and Chandran K S R 2006 Acta Mater. 54 1641
46. Mo S D and Ching W Y 1995 Phys. Rev. B 51 13023
47. Stoyanov E, Langenhorst F and Steinle-Neumann G 2007 Am. Mineral. 92 577