Classification of spinel structures based on first-principles cluster expansion analysis

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 5, 2010, Pages

  Seko, Atsuto ^a   Oba, Fumiyasu ^a   Tanaka, Isao ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b JAPAN FINE CERAMICS CENTER   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77951676938     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.054114     Document Type: Article

References (37)

1. G. Price, S. Price, and J. Burdett, Phys. Chem. Miner. 8, 69 (1982). 10.1007/BF00309016
2. M. Huber, C. R. Acad, Sci., Paris, 244, 2524 (1957).
3. F. Machatschki, Z. Kristallogr. 82, 348 (1932).
4. J. E. Weidenborner, N. R. Stemple, and Y. Okaya, Acta Crystallogr. 20, 761 (1966). 10.1107/S0365110X66001816
5. H. Schmalzried, Z. Phys. Chem. 28, 203 (1961).
6. T. F. W. Barth and E. Posnjak, Z. Kristallogr. 82, 325 (1932).
7. S. H. Wei and S. B. Zhang, Phys. Rev. B 63, 045112 (2001). 10.1103/PhysRevB.63.045112
8. J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A 128, 334 (1984). 10.1016/0378-4371(84)90096-7
9. D. de Fontaine, Solid State Physics (Academic, New York, 1994), Vol. 47.
10. F. Ducastelle, Order and Phase Stability in Alloys (Elsevier Science, 1994).
11. A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka, and T. Yamamoto, Phys. Rev. B 73, 094116 (2006). 10.1103/PhysRevB.73.094116
12. A. Seko, K. Yuge, F. Oba, A. Kuwabara, and I. Tanaka, Phys. Rev. B 73, 184117 (2006). 10.1103/PhysRevB.73.184117
13. F. S. Galasso, Structure and Properties of Inorganic Solids (Pergamon, New York, 1970).
14. B. A. Wechsler and A. Navrotsky, J. Solid State Chem. 55, 165 (1984). 10.1016/0022-4596(84)90262-7
15. R. L. Millard, R. C. Peterson, and B. K. Hunter, Am. Mineral. 80, 885 (1995).
16. H. S. C. O'Neill, S. A. T. Redfern, S. Kesson, and S. Short, Am. Mineral. 88, 860 (2003).
17. J. W. D. Connolly and A. R. Williams, Phys. Rev. B 27, 5169 (1983). 10.1103/PhysRevB.27.5169
18. M. Stone, J. R. Stat. Soc. Ser. B 36, 111 (1974).
19. A. van de Walle, and G. Ceder, J. Phase, Equilib. 23, 348 (2002). 10.1361/105497102770331596
20. G. L. W. Hart, V. Blum, M. J. Walorski, and A. Zunger, Nature Mater. 4, 391 (2005). 10.1038/nmat1374
21. A. Seko, Y. Koyama, and I. Tanaka, Phys. Rev. B 80, 165122 (2009). 10.1103/PhysRevB.80.165122
22. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
23. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
24. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
25. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
26. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
27. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
29. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953). 10.1063/1.1699114
30. A. Seko, CLUPAN, http://sourceforge.net/projects/clupan (2009).
31. E. J. Palin, A. M. Walker, and R. J. Harrison, Am. Mineral. 93, 1363 (2008). 10.2138/am.2008.2896
32. J. M. Cowley, J. Appl. Phys. 21, 24 (1950). 10.1063/1.1699415
33. F. Oba, A. Seko, H. Hayashi, K. Goto, and I. Tanaka (unpublished).
34. H. S. C. O'Neill and A. Navrotsky, Am. Mineral. 68, 181 (1983).
35. B. A. Berg and T. Neuhaus, Phys. Rev. Lett. 68, 9 (1992). 10.1103/PhysRevLett.68.9
36. J. Lee, Phys. Rev. Lett. 71, 211 (1993). 10.1103/PhysRevLett.71.211
37. F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001). 10.1103/PhysRevLett.86.2050