Point defects and clustering in uranium dioxide by LSDA+U calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 10, 2008, Pages

  Geng, Hua Y ^a   Chen, Ying ^a   Kaneta, Yasunori ^a   Iwasawa, Misako ^b   Ohnuma, Toshiharu ^b   Kinoshita, Motoyasu ^b,c  

^a UNIVERSITY OF TOKYO   (Japan)

^b CENTRAL RESEARCH INSTITUTE OF ELECTRIC POWER INDUSTRY   (Japan)

^c JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 41549164363     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.104120     Document Type: Article

References (54)

1. M. Idiri, T. Le Bihan, S. Heathman, and J. Rebizant, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.014113 70, 014113 (2004).
2. H. Y. Geng, Y. Chen, Y. Kaneta, and M. Kinoshita, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.054111 75, 054111 (2007).
3. J. Hering and P. Perio, Bull. Soc. Chim. Fr. BSCFAS 0037-8968 19, 351 (1952).
4. D. J. M. Bevan, I. E. Grey, and B. T. M. Willis, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(86)90002-2 61, 1 (1986).
5. R. I. Cooper and B. T. M. Willis, Acta Crystallogr., Sect. A: Found. Crystallogr. ACACEQ 0108-7673 10.1107/S010876730401219X A60, 322 (2004).
6. B. T. M. Willis, J. Phys. (France) JOPQAG 0302-0738 25, 431 (1964).
7. B. T. M. Willis, Proc. Br. Ceram. Soc. PBRCAR 0524-5141 1, 9 (1964).
8. B. T. M. Willis, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739478000157 A34, 88 (1978).
9. C. R. A. Catlow, in Nonstoichiometric Oxides, edited by, O. T. Sørensen, (Academic, New York, 1981).
10. G. C. Allen, P. A. Tempest, and J. W. Tyler, Nature (London) NATUAS 0028-0836 10.1038/295007a0 295, 7 (1982).
11. T. Petit, C. Lemaignan, F. Jollet, B. Bigot, and A. Pasturel, Philos. Mag. B PMABDJ 1364-2812 10.1080/014186398259176 77, 779 (1998).
12. J. P. Crocombette, F. Jollet, T. N. Le, and T. Petit, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.104107 64, 104107 (2001).
13. M. Freyss, T. Petit, and J. P. Crocombette, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2005.07.003 347, 44 (2005).
14. Hj. Matzke, J. Chem. Soc., Faraday Trans. 2 JCFTBS 0300-9238 10.1039/f29878301121 83, 1121 (1987).
15. A. B. Lidiard, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(66) 90138-3 19, 106 (1966).
16. J. Durinck (private communication).
17. F. Garrido, A. C. Hannon, R. M. Ibberson, L. Nowicki, and B. T. M. Willis, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic060964c 45, 8408 (2006).
18. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
19. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
20. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
21. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
22. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
23. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.16929 48, 16929 (1993).
24. S. L. Dudarev, D. N. Manh, and A. P. Sutton, Philos. Mag. B PMABDJ 1364-2812 10.1080/13642819708202343 75, 613 (1997).
25. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, Z. Szotek, W. M. Temmerman, and A. P. Sutton, Phys. Status Solidi A PSSABA 0031-8965 10.1002/(SICI)1521- 396X(199803)166:1<429::AID-PSSA429>3.0.CO;2-F 166, 429 (1998).
26. S. L. Dudarev, M. R. Castell, G. A. Botton, S. Y. Savrasov, C. Muggelberg, G. A. D. Briggs, A. P. Sutton, and D. T. Goddard, Micron MCONEN 0968-4328 10.1016/S0968-4328(99)00115-8 31, 363 (2000).
27. K. N. Kudin, G. E. Scuseria, and R. L. Martin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.266402 89, 266402 (2002);
28. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.045104 73, 045104 (2006);
29. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.033101 76, 033101 (2007).
30. H. Y. Geng, M. H. F. Sluiter, and N. X. Chen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.014204 72, 014204 (2005).
31. H. Y. Geng, N. X. Chen, and M. H. F. Sluiter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.094203 70, 094203 (2004).
32. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996).
33. G. Henkelman, A. Arnaldsson, and H. Jonsson, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2005.04.010 36, 254 (2006).
34. Ph. Ghosez, J. P. Michenaud, and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.6224 58, 6224 (1998).
35. B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.7413 59, 7413 (1999).
36. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
37. William L. Jolly, Modern Inorganic Chemistry (McGraw-Hill, New York, 1984).
38. G. Herzberg, Can. J. Phys. CJPHAD 0008-4204 30, 185 (1952).
39. M. Iwasawa, Y. Chen, Y. Kaneta, T. Ohnuma, H. Y. Geng, and M. Kinoshita, Mater. Trans. MTARCE 1345-9678 10.2320/matertrans.47.2651 47, 2651 (2006).
40. R. J. McEachern and P. Taylor, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/S0022-3115(97)00343-7 254, 87 (1998).
41. C. R. A. Catlow, Proc. R. Soc. London, Ser. A PRLAAZ 1364-5021 353, 533 (1977).
42. H. Y. Geng, Y. Chen, Y. Kaneta, and M. Kinoshita, J. Alloys Compd. (to be published).
43. K. Yamada, K. Kurosaki, M. Uno, and S. Yamanaka, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(00)00806-9 307, 10 (2000).
44. W. J. Weber, Radiat. Eff. RAEFBL 0033-7579 10.1080/00337578408215798 83, 145 (1984).
45. M. T. Robinson, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(94) 90003-5 216, 1 (1994).
46. C. G. Van de Walle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.2177 80, 2177 (1998).
47. A. K. Cheetham, B. E. F. Fender, and M. J. Cooper, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/4/18/016 4, 3107 (1971).
48. A. D. Murray and B. T. M. Willis, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(90)90183-X 84, 52 (1990).
49. F. Garrido, R. M. Ibberson, L. Nowicki, and B. T. M. Willis, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/S0022-3115(03)00318-0 322, 87 (2003).
50. R. Kikuchi, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.81.988 81, 988 (1951).
51. J. W. D. Connolly and A. R. Williams, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.27.5169 27, 5169 (1983).
52. H. Y. Geng, M. H. F. Sluiter, and N. X. Chen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.012202 73, 012202 (2006).
53. R. A. Jackson, C. R. A. Catlow, and A. D. Murray, J. Chem. Soc., Faraday Trans. 2 JCFTBS 0300-9238 10.1039/f29878301171 83, 1171 (1987).
54. Similar phenomenon also happened in cerium oxides, where the GGA+U fails to reproduce the experimental structure properties and vacancy formation energy very well within a wide range of U, indicating that there might be some slight incompatibility between the DFT+U and GGA formalism [see D. A. Andersson, S. I. Simak, B. Johansson, I. A. Abrikosov, and N. V. Skorodumova, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.035109 75, 035109 (2007)].