Corner- versus face-sharing octahedra in AMn O3 perovskites (A=Ca, Sr, and Ba)

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 18, 2007, Pages

  Søndenå, Rune ^a   Stølen, Svein ^a   Ravindran, P ^a   Grande, Tor ^b   Allan, Neil L ^c  

^a UNIVERSITY OF OSLO   (Norway)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34347336595     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.184105     Document Type: Article

References (40)

1. R. D. Shannon and C. T. Prewitt, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740869003220 25, 925 (1969).
2. F. F. Fava, P. D'Arco, R. Orlando, and R. Dovesi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/2/016 9, 489 (1997).
3. B. L. Chamberland, A. W. Sleight, and J. F. Weiher, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.2000.9029 1, 506 (1970).
4. Y. Syono, S. I. Akimoto, and K. Kohn, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.26.993 26, 993 (1969).
5. T. Negas and R. S. Roth, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1997.7608 1, 409 (1970).
6. T. Negas, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(73) 90125-4 7, 85 (1973).
7. L. Rørmark, A. B. Mørch, K. Wiik, S. Stølen, and T. Grande, Chem. Mater. CMATEX 0897-4756 13, 4005 (2001).
8. T. Negas and R. S. Roth, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(71)90068-5 3, 323 (1971).
9. T. Negas, J. Solid State Chem. JSSCBI 0022-4596 6, 136 (1973).
10. R. Søndenå, P. Ravindran, S. Stølen, T. Grande, and M. Hanfland, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.144102 74, 144102 (2006).
11. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
12. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
13. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
14. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
16. J. J. Adkin and M. A. Hayward, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2005.09.046 179, 70 (2006).
17. A. J. Jacobson and A. J. W. Horrox, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 32, 1003 (1976).
18. E. J. Cussen and P. D. Battle, Chem. Mater. CMATEX 0897-4756 10.1021/cm991144j 12, 831 (2000).
19. W. Gerlach, Z. Phys. A ZEPYAA 0044-3328 9, 184 (1922).
20. J. S. Smart, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.86.968 86, 968 (1952).
21. W. C. Mackrodt and E. A. Williamson, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 10.1039/a702781h 93, 3295 (1997).
22. H. Taguchi, M. Sonoda, and M. Nagao, J. Solid State Chem. JSSCBI 0022-4596 137, 82 (1998).
23. T. Takeda and S. Ohara, J. Phys. Soc. Jpn. JUPSAU 0031-9015 37, 275 (1974).
24. P. D. Battle, T. C. Gibb, and C. W. Jones, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(88)90331-3 74, 60 (1988).
25. A. Hardy, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X6200047X 15, 179 (1962).
26. L. Rørmark, S. Stølen, K. Wiik, and T. Grande, J. Solid State Chem. JSSCBI 0022-4596 163, 186 (2002).
27. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2005.04.010 36, 354 (2006).
28. K. Terakura, T. Oguchi, A. R. Williams, and J. Kübler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.4734 30, 4734 (1984).
29. M. D. Towler, N. L. Allan, N. M. Harrison, V. R. Saunders, W. C. Mackrodt, and E. Aprà, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 5041 50, 5041 (1994).
30. S. Stølen and T. Grande, Chemical Thermodynamics of Materials: Macroscopic and Microscopic Aspects (Wiley, New York, 2003).
31. A. Navrotsky, Am. Mineral. AMMIAY 0003-004X 79, 589 (1994).
32. M. W. Chase, C. A. Davies, J. R. Downey, D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 10.1063/1.555747 14, 1 (1985).
33. D. A. Johnson, Some Thermodynamic Aspects of Inorganic Chemistry, 2nd ed. (Cambridge University Press, Cambridge, 1982).
34. N. L. Allan, M. J. Dayer, D. T. Kulp, and W. C. Mackrodt, J. Mater. Chem. JMACEP 0959-9428 1, 1035 (1991).
35. D. Babel, Structure and Bonding (Springer, Berlin, 1967).
36. I. D. Brown, The Chemical Bond in Inorganic Chemistry: The Bond Valence Model (Oxford University Press, New York, 2002).
37. N. E. Brese and M. O'Keeffe, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768190011041 47, 192 (1991).
38. R. H. Mitchell, Perovskites: Modern and Ancient (Almaz Press, Thunder Bay, Canada, 2002).
39. J. C. Phillips, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(79)90033-4 34, 153 (1979).
40. J. C. Phillips, J. Phys.: Condens. Matter JCOMEL 0953-8984 16, S5065 (2004).