Structure and elasticity of Cmcm CaIr O3 and their pressure dependences: Ab initio calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 14, 2007, Pages

  Tsuchiya, Taku ^a   Tsuchiya, Jun ^a  

^a EHIME UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35748954639     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.144119     Document Type: Article

References (43)

1. C. L. McDaniel and S. J. Schneider, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(72)90117-X 4, 275 (1972).
2. M. Murakami, K. Hirose, K. Kawamura, N. Sata, and Y. Ohishi, Science SCIEAS 0036-8075 10.1126/science.1095932 304, 855 (2004).
3. T. Tsuchiya, J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch, Earth Planet. Sci. Lett. EPSLA2 0012-821X 10.1016/j.epsl.2004.05.017 224, 241 (2004).
4. T. Lay, D. Heinz, M. Ishii, S.-H. Shim, J. Tsuchiya, T. Tsuchiya, R. Wentzcovitch, and D. Yuen, EOS Trans. Am. Geophys. Union EOSTAJ 0096-3941 89, 1 (2005).
5. X. Wu, Y. Dong, S. Qin, M. Abbas, and Z. Wu, Solid State Commun. SSCOA4 0038-1098 136, 416 (2005).
6. T. Tsuchiya, and J. Tsuchiya, Am. Mineral. AMMIAY 0003-004X 10.2138/am.2006.2221 91, 1879 (2006).
7. K. Hirose, and Y. Fujita, Geophys. Res. Lett. GPRLAJ 0094-8276 10.1029/2005GL023219 32, L13313 (2005), doi: 10.1029/2005GL023219.
8. N. Miyajima, K. Ohgushi, M. Ichihara, and T. Yagi, Geophys. Res. Lett. GPRLAJ 0094-8276 10.1029/2005GL025001 33, L12302 (2006), doi: 10.1029/2005GL025001.
9. K. Ohgushi, H. Gotou, T. Yagi, Y. Kiuchi, F. Sakai, and Y. Ueda, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.241104 74, 241104 (R) (2006).
10. H. Kojitani, A. Furukawa, and M. Akaogi, Am. Mineral. AMMIAY 0003-004X 10.2138/am.2007.2358 92, 229 (2007).
11. K. Niwa, T. Yagi, K. Ohgushi, S. Merkel, N. Miyajima, and T. Kikegawa, Phys. Chem. Minerals (to be published).
12. J.-M. Kendall and P. G. Silver, Nature (London) NATUAS 0028-0836 10.1038/381409a0 381, 409 (1996).
13. S. Karato, Earth, Planets Space EPSPFJ 1343-8832 50, 1019 (1998).
14. S. Merkel, A. K. McNamara, A. Kubo, S. Speziale, L. Miyagi, Y. Meng, T. S. Duffy, and H.-R. Wenk, Science SCIEAS 0036-8075 10.1126/science.1140609 316, 1729 (2007).
15. J. M. Longo, J. A. Kafalas, and R. J. Arnott, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(71)90022-3 3, 174 (1971).
16. R. F. Sarkozy, C. W. Moeller, and B. L. Chamberland, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(74)90080-2 9, 242 (1974).
17. J. E. Graebner, E. S. Greiner, and W. D. Ryden, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.2426 13, 2426 (1976).
18. J. S. de Almeida and R. Ahuja, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.165102 73, 165102 (2006).
19. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964);
20. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
21. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980);
22. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
23. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
24. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
25. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4199 26, 4199 (1982).
26. H. Monkhorst and J. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
27. R. M. Wentzcovitch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44. 2358 44, 2358 (1991).
28. http://www.pwscf.org
29. S. Sasaki, C. T. Prewitt, and R. C. Liebermann, Am. Mineral. AMMIAY 0003-004X 68, 1189 (1983).
30. T. Yamanaka, N. Hirai, and Y. Komatsu, Am. Mineral. AMMIAY 0003-004X 87, 1183 (2002).
31. T. Tsuchiya and J. Tsuchiya, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.092105 76, 092105 (2007).
32. J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch, J. Geophys. Res., [Solid Earth] JGREA2 0148-0227 10.1029/2004JB003409 110, B02204 (2005), doi: 10.1029/2004JB003409. Vibrational entropies were calculated based on the ab initio lattice dynamics method combining with the quasiharmonic approximation.
33. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991);
34. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035105 71, 035105 (2005);
35. T. Tsuchiya, R. M. Wentzcovitch, C. R. S. da Silva, and S. de Gironcoli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.198501 96, 198501 (2006).
36. M. S. T. Bukowinski, J. Geophys. Res. B JGREA2 0148-0227 85, 285 (1980);
37. R. E. Cohen, Am. Mineral. AMMIAY 0003-004X 76, 733 (1991);
38. N. Binggeli, N. Troullier, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.4771 44, 4771 (1991).
39. T. Tsuchiya, J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch, Geophys. Res. Lett. GPRLAJ 0094-8276 10.1029/2004GL020278 31, L14603 (2004), doi: 10.1029/2004GL020278.
40. T. Tsuchiya and K. Kawamura, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1502241 117, 5859 (2002).
41. R. Hill, J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/0022-5096(63) 90036-X 11, 357 (1963).
42. M. J. P. Musgrave, Crystal Acoustics (Holden-Day, Boca Raton, FL, 1970), p. 288.
43. R. M. Wentzcovitch, B. B. Karki, S. Karato, and C. R. S. Da Silva, Earth Planet. Sci. Lett. EPSLA2 0012-821X 10.1016/S0012-821X(98)00230-1 164, 371 (1998).