Theoretical and experimental evidence for a new post-cotunnite phase of titanium dioxide with significant optical absorption

Physical Review Letters

Volumn 107, Issue 4, 2011, Pages

  Dekura, Haruhiko ^a   Tsuchiya, Taku ^a   Kuwayama, Yasuhiro ^a   Tsuchiya, Jun ^a  

^a EHIME UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; DENSITY FUNCTIONALS; EXPERIMENTAL EVIDENCE; HIGH-PRESSURE EXPERIMENT; IN-SITU SYNCHROTRONS; MAJOR METAL; P-TYPE; PHASE CHANGE; PRESSURE-INDUCED PHASE TRANSITION; SPACE GROUPS; TIO;

CALCULATIONS; OPACITY; TITANIUM; TITANIUM DIOXIDE; X RAY DIFFRACTION;

DENSITY FUNCTIONAL THEORY;

EID: 79961086499     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.107.045701     Document Type: Article

References (25)

1. A. Fujishima and K. Honda, Nature (London) 238, 37 (1972). NATUAS 0028-0836 10.1038/238037a0
2. S. Sato, Chem. Phys. Lett. 123, 126 (1986). CHPLBC 0009-2614 10.1016/0009-2614(86)87026-9
3. B. O'Regan and M. Grätzel, Nature (London) 353, 737 (1991). NATUAS 0028-0836 10.1038/353737a0 (Pubitemid 21738149)
4. R.J. Gonzalez, R. Zallen, and H. Berger, Phys. Rev. B PRBMDO 0163-1829 55, 7014 (1997). 10.1103/PhysRevB.55.7014
5. U. Bach, Nature (London) 395, 583 (1998). NATUAS 0028-0836 10.1038/26936 (Pubitemid 28475707)
6. R. Asahi, Science 293, 269 (2001). SCIEAS 0036-8075 10.1126/science. 1061051 (Pubitemid 32694736)
7. S.U.M. Khan, M. Al-Shahry, and W.B.J. Ingler, Science 297, 2243 (2002). SCIEAS 0036-8075 10.1126/science.1075035
8. C. Di Valentin, G. Pacchioni, and A. Selloni, Phys. Rev. B PRBMDO 1098-0121 70, 085116 (2004). 10.1103/PhysRevB.70.085116
9. J.G. Li, T. Ishigaki, and X.D. Sun, J. Phys. Chem. C 111, 4969 (2007). 1932-7447 10.1021/jp0673258 (Pubitemid 46652642)
10. L.S. Dubrovinsky, Nature (London) 410, 653 (2001). NATUAS 0028-0836 10.1038/35070650 (Pubitemid 32290345)
11. Y. Al-Khatatbeh, K.K.M. Lee, and B. Kiefer, Phys. Rev. B PRBMDO 1098-0121 79, 134114 (2009). 10.1103/PhysRevB.79.134114
12. D. Nishio-Hamane, Phys. Chem. Miner. PCMIDU 0342-1791 37, 129 (2009). 10.1007/s00269-009-0316-0
13. J.S. Olsen, L. Gerward, and J.Z. Jiang, J. Phys. Chem. Solids 60, 229 (1999). JPCSAW 0022-3697 10.1016/S0022-3697(98)00274-1
14. N.A. Dubrovinskaia, Phys. Rev. Lett. 87, 275501 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.87.275501
15. J.K. Dewhurst and J.E. Lowther, Phys. Rev. B PRBMDO 0163-1829 64, 014104 (2001). 10.1103/PhysRevB.64.014104
16. A.R. Oganov, M.J. Gillan, and G.D. Price, Phys. Rev. B PRBMDO 1098-0121 71, 064104 (2005). 10.1103/PhysRevB.71.064104 (Pubitemid 40467463)
17. K. Umemoto, R.M. Wentzcovitch, and P.B. Allen, Science 311, 983 (2006). SCIEAS 0036-8075 10.1126/science.1120865 (Pubitemid 43271721)
18. T. Tsuchiya and J. Tsuchiya, Proc. Natl. Acad. Sci. U.S.A. 108, 1252 (2011). PNASA6 0027-8424 10.1073/pnas.1013594108
19. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.107.045701 for details about the computations.
20. X. Wu, E. Holbig, and G. Steinle-Neumann, J. Phys. Condens. Matter 22, 295501 (2010). JCOMEL 0953-8984 10.1088/0953-8984/22/29/295501
21. T. Tsuchiya, Earth Planet. Sci. Lett. 224, 241 (2004). EPSLA2 0012-821X 10.1016/j.epsl.2004.05.017 (Pubitemid 39102603)
22. M. Yokoo, Phys. Rev. B PRBMDO 1098-0121 80, 104114 (2009). 10.1103/PhysRevB.80.104114
23. Y. Kuwayama, Science 309, 923 (2005). SCIEAS 0036-8075 10.1126/science.1114879 (Pubitemid 41099926)
24. A. Eichler, Phys. Rev. B PRBMDO 0163-1829 64, 174103 (2001). 10.1103/PhysRevB.64.174103
25. C. Filippi, D.J. Singh, and C.J. Umrigar, Phys. Rev. B PRBMDO 0163-1829 50, 14947 (1994). 10.1103/PhysRevB.50.14947