Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 16, 2007, Pages

  Walsh, Aron ^a   Wei, Su Huai ^a   Yan, Yanfa ^a   Al Jassim, M M ^a   Turner, John A ^a   Woodhouse, Michael ^b   Parkinson, B A ^b  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^b Department of Ecosystem Science and Sustainability   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35448942703     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.165119     Document Type: Article

References (57)

1. A. Fujishima and K. Honda, Bull. Chem. Soc. Jpn. BCSJA8 0009-2673 10.1246/bcsj.44.1148 44, 1148 (1971).
2. A. Fujishima and K. Honda, Nature (London) NATUAS 0028-0836 10.1038/238037a0 238, 37 (1972).
3. A. Fujishima, K. Kohayakawa, and K. Honda, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2134048 122, 1487 (1975).
4. M. Gratzel, Nature (London) NATUAS 0028-0836 10.1038/35104607 414, 338 (2001).
5. M. Woodhouse, G. S. Herman, and B. A. Parkinson, Chem. Mater. CMATEX 0897-4756 10.1021/cm050546q 17, 4318 (2005).
6. P. S. Patil, L. D. Kadam, and C. D. Lokhande, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(95)06907-0 272, 29 (1996).
7. K. J. Kim and Y. R. Park, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(03)00373-9 127, 25 (2003).
8. S. K. Park, T. Ishikawa, and Y. Tokura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.3717 58, 3717 (1998).
9. A. Miller, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2185913 30, S24 (1959).
10. J. D. Dunitz and L. E. Orgel, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(57)90035-5 3, 318 (1957).
11. D. Segev and S.-H. Wei, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125129 71, 125129 (2005).
12. S.-H. Wei and S. B. Zhang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.045112 63, 045112 (2001).
13. G. W. Watson and D. J. Willock, Chem. Commun. (Cambridge) CHCOFS 1359-7345 2001, 1076.
14. E. J. W. Verwey and E. L. Heilmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1746464 15, 174 (1947).
15. C. M. B. Henderson, J. M. Charnock, and D. A. Plant, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/7/076214 19, 076214 (2007).
16. E. Wolska, C. R. A. Catlow, P. Piszora, and S. M. Woodley, Comput. Chem. (Oxford) COCHDK 0097-8485 10.1016/S0097-8485(00)00059-0 24, 603 (2000).
17. M. J. Davies, S. C. Parker, and G. W. Watson, J. Mater. Chem. JMACEP 0959-9428 10.1039/jm9940400813 4, 813 (1994).
18. J. S. Smart, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.94.847 94, 847 (1954).
19. F. G. Brockman, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.77.841.2 77, 841 (1950).
20. L. F. Liotta, G. Di Carlo, G. Pantaleo, and G. Deganello, Appl. Catal., B ACBEE3 0926-3373 10.1016/j.apcatb.2005.12.023 70, 314 (2007).
21. C. Ohnishi, K. Asano, S. Iwamoto, K. Chikama, and M. Inoue, Catal. Today CATTEA 0920-5861 10.1016/j.cattod.2006.07.042 120, 145 (2007).
22. H. J. Nam, T. Sasaki, and N. Koshizaki, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp063484f 110, 23081 (2006).
23. S. D. Choi and B. K. Min, Sens. Actuators B SABCEB 0925-4005 10.1016/S0925-4005(01)00720-1 77, 330 (2001).
24. A. R. Muxworthy and E. McClelland, Geochem. J. GEJOBE 0016-7002 140, 101 (2000).
25. S. J. Byrne, S. A. Corr, Y. K. Gun'ko, J. M. Kelly, D. F. Brougham, and S. Ghosh, Chem. Commun. (Cambridge) CHCOFS 1359-7345 2004, 2560.
26. S. A. Corr, Y. K. Gun'ko, A. P. Douvalis, M. Venkatesan, and R. D. Gunning, J. Mater. Chem. JMACEP 0959-9428 10.1039/b316906e 14, 944 (2004).
27. F. Tielens, M. Calatayud, R. Franco, J. M. Recio, J. Perez-Ramirez, and C. Minot, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp053375l 110, 988 (2006).
28. M. Y. Lavrentiev, J. A. Purton, and N. L. Allan, Am. Mineral. AMMIAY 0003-004X 88, 1522 (2003).
29. V. N. Antonov, B. N. Harmon, and A. N. Yaresko, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.024417 67, 024417 (2003).
30. Z. Szotek, W. M. Temmerman, D. Kodderitzsch, A. Svane, L. Petit, and H. Winter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.174431 74, 174431 (2006).
31. G. H. Jonker, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022- 3697(59)90206-9 9, 165 (1959).
32. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
33. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
34. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
35. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
36. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
37. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
38. S.-H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.9622 42, 9622 (1990).
39. W. Friedrich, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/12/203 14, R285 (2002).
40. H. P. Pinto and S. D. Elliott, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/46/010 18, 10427 (2006).
41. H. T. Jeng, G. Y. Guo, and D. J. Huang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.156403 93, 156403 (2004).
42. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
43. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.1505 57, 1505 (1998).
44. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
45. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.30.9.244 30, 244 (1944).
46. W. M. Shaheen and A. A. Ali, Mater. Res. Bull. MRBUAC 0025-5408 10.1016/S0025-5408(01)00655-9 36, 1703 (2001).
47. P. G. Casado and I. Rasines, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(84)90190-7 52, 187 (1984).
48. H. S. C. O'Neill, M. James, W. A. Dollase, and S. A. T. Redfern, Eur. J. Mineral. EJMIER 0935-1221 10.1127/0935-1221/2005/0017-0581 17, 581 (2005).
49. R. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739476001551 32, 751 (1976).
50. C. Haavik, S. Stolen, H. Fjellvag, M. Hanfland, and D. Hausermann, Am. Mineral. AMMIAY 0003-004X 85, 514 (2000).
51. R. J. Hill, Am. Mineral. AMMIAY 0003-004X 69, 937 (1984).
52. T. A. S. Ferreira, J. C. Waerenborgh, M. H. R. M. Mendonca, M. R. Nunes, and F. M. Costa, Solid State Sci. SSSCFJ 1293-2558 10.1016/S1293-2558(03)00011-6 5, 383 (2003).
53. N. Tristan, J. Hemberger, A. Krimmel, H. A. Krug von Nidda, V. Tsurkan, and A. Loidl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.174404 72, 174404 (2005).
54. P. A. Cox, The Electronic Structure and Chemistry of Solids (Oxford University Press, New York, 1987).
55. K. M. E. Miedzinska, B. R. Hollebone, and J. G. Cook, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(87)90154-5 48, 649 (1987).
56. V. C. Rakhecha and N. S. Murthy, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/11/21/015 11, 4389 (1978).
57. U. Lavrenčič Štangar, B. Orel, and M. Krajnc, J. Sol-Gel Sci. Technol. JSGTEC 0928-0707 10.1023/A:1020770810027 26, 771 (2003).