First-principles study on cerium ion behavior in irradiated cerium dioxide

Journal of Nuclear Materials

Volumn 393, Issue 2, 2009, Pages 321-327

  Iwasawa, Misako ^a   Ohnuma, Toshiharu ^a   Chen, Ying ^b   Kaneta, Yasunori ^b   Geng, Hua Yun ^b   Iwase, Akihiro ^c   Kinoshita, Motoyasu ^a,b,d  

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

^b UNIVERSITY OF TOKYO   (Japan)

^c Osaka Prefecture University   (Japan)

^d JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING STATE; CERIUM DIOXIDES; CERIUM IONS; DEFECTIVE STRUCTURES; EXCESS ELECTRONS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; FRENKEL PAIRS; INTERSTITIAL OXYGEN; LATTICE POSITIONS; OXYGEN ATOM; OXYGEN MOLECULE; SWIFT HEAVY IONS;

ATOMS; CASCADES (FLUID MECHANICS); CERIUM; CERIUM COMPOUNDS; ELECTRONIC STRUCTURE; IONS; OXYGEN; SOLID STATE PHYSICS;

OXYGEN VACANCIES;

EID: 68349090310     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2009.06.026     Document Type: Article

References (29)

1. Yasunaga K., Yasuda K., Matsumura S., and Sonoda T. Nucl. Instr. and Meth. Phys. Res. B 250 (2006) 114
2. Sonoda T., Kinoshita M., Chimi Y., Ishikawa N., Sataka M., and Iwase A. Nucl. Instr. and Meth. Phys. Res. B 250 (2006) 254
3. Yasunaga K., Yasuda K., Matsumura S., and Sonoda T. Nucl. Instr. and Meth. Phys. Res. B 266 (2008) 2877
4. Sonoda T., Kinoshita M., Ishikawa N., Sataka M., Chimi Y., Okubo N., Iwase A., and Yasunaga K. Nucl. Instr. and Meth. Phys. Res. B 266 (2008) 2882
5. Sonoda T., Kinoshita M., Ray I.L.F., Wiss T., Thiele H., Pellottiero D., Rondinella V.V., and Matzke Hj. Nucl. Instr. and Meth. Phys. Res. B 191 (2002) 622
6. Ohno H., Iwase A., Matsumura D., Nishihata Y., Mizuki J., Ishikawa N., Baba Y., Hirao N., Sonoda T., and Kinoshita M. Nucl. Instr. and Meth. Phys. Res. B 266 (2008) 3013
7. A. Iwase, H. Ohno, submitted for publication.
8. Allen J.W. J. Magn. Magn. Mater. 47-48 (1985) 168
9. Skorodumova N.V., Ahuja R., Simak S.I., Abrikosov I.A., Johansson B., and Lundqvist B.I. Phys. Rev. B 64 (2001) 115108
10. Skorodumova N.V., Simak S.I., Lundqvist B.I., Abrikosov I.A., and Johansson B. Phys. Rev. Lett. 89 16 (2002) 166601
11. Anisimov V.I., Zaanen J., and Andersen O.K. Phys. Rev. B 44 (1991) 943
12. Anisimov V.I., Solovyev I.V., Korotin M.A., Czyzyk M.T., and Sawatzky G.A. Phys. Rev. B 48 (1993) 16929
13. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., and Sutton A.P. Phys. Rev. B 57 (1998) 1505
14. Fabris S., de Gironcoli S., Baroni S., Vicario G., and Balducci G. Phys. Rev. B 71 (2005) 041102 R
15. Kresse G., Blaha P., Da Silva J.L.F., and Ganduglia-Pirovano M.V. Phys. Rev. B 72 (2005) 237101
16. Fabris S., de Gironcoli S., Baroni S., Vicario G., and Balducci G. Phys. Rev. B 72 (2005) 237102
17. Castleton C.W.M., Kullgren J., and Hermansson K. J. Chem. Phys. 127 (2007) 244704
18. Andersson D.A., Simak S.I., Johansson B., Abrikosov I.A., and Skorodumova N.V. Phys. Rev. B 75 (2007) 035109
19. Loschen C., Carrasco J., Neyman K.M., and Illas F. Phys. Rev. B 75 (2007) 035115
20. Iwasawa M., Chen Y., Kaneta Y., Ohnuma T., Geng H.Y., and Kinoshita M. Mater. Trans. 47 (2006) 2651
21. Geng H.Y., Chen Y., Kaneta Y., Iwasawa M., Ohnuma T., and Kinoshita M. Phys. Rev. B 77 (2008) 104120
22. Blochl P.E. Phys. Rev. B 50 (1994) 17953
23. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
24. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
25. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
26. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
27. Pulay P. Chem. Phys. Lett. 73 (1980) 393
28. When the initial configuration of astoms in the cell was symmetric, the final configuration was also symmetric. The two excess electrons were distributed among the four nearest-neighbor Ce atoms around the oxygen vacancy site, where these Ce ions each gain about 0.5 electrons.
29. When we assumed an antiferromagnetic spin configuration between Ce(1) and Ce(2), we obtained a solution that was energetically degenerated with the ferromagnetic solution.