First principles calculation of the elastic constants and phonon modes of UO2 using GGA + U with orbital occupancy control

Journal of Nuclear Materials

Volumn 412, Issue 3, 2011, Pages 301-307

  Devey, A J ^a  

^a AWE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDE OXIDES; BASIS SETS; CUT-OFF; FAR-INFRARED; FIRST-PRINCIPLES CALCULATION; GROUND-STATE ENERGIES; HEAVY ATOMS; META-STABLE STATE; ORBITAL OCCUPANCY; ORBITAL OCCUPATION; PHONON MODE; SUB-LATTICES; UNIT CELLS; VIBRATIONAL MODES;

ATOMIC SPECTROSCOPY; ELASTIC CONSTANTS; OXYGEN; PHONONS;

GROUND STATE;

EID: 79955570669     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2011.03.012     Document Type: Article

References (64)

1. J.K. Fink J. Nucl. Mater. 279 2000 1
2. R. Devanathan, L. van Brutzel, A. Chartier, C. Guéneau, A.E. Mattsson, V. Tikare, T. Bartel, T. Besmann, M. Stan, and P. van Uffelen Energy Environ. Sci. 3 2010 1406 1426
3. B. Dorado, B. Amadon, M. Freyss, and M. Bertolus Phys. Rev. B 79 2009 235125
4. B. Dorado, G. Jonard, M. Freyss, and M. Bertolus Phys. Rev. B 82 2010 035114
5. S.L. Dudarev, D. Nguyen Manh, and A.P. Sutton Philos. Mag. B 75 1997 613
6. S.J. Allen J. Appl. Phys. 38 1967 1478
7. B.T.M. Willis Proc. Roy. Soc. Lond. A 274 1963 122
8. K. Ando, and Y. Oishi J. Nucl. Sci. Technol. 20 1983 973
9. B.C. Frazer, G. Shirane, D.E. Cox, and C.E. Olsen Phys. Rev. 140 1965 A1448
10. A. Padel, and Ch. de Novion J. Nucl. Mater. 33 1969 40
11. K. Ikushima, S. Tsutsui, Y. Haga, H. Yasuoka, R.E. Walsteadt, N.M. Masaki, A. Nakamura, S. Nasu, and Y. nuki Phys. Rev. B 63 2001 104404
12. M. Idiri, T. Le Bihan, S. Heathman, and J. Rebizant Phys. Rev. B 70 2004 014113
13. J. Faber Jr, and G.H. Lander Phys. Rev. B 14 1976 1151
14. M. Iwasawa, Y. Chen, Y. Kaneta, T. Ohnuma, H.-Y. Geng, and M. Kinoshita Mater. Trans. 47 2006 2651
15. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1998 1505
16. J.B. Watchman, M.L. wheat, H.J. Anderson, and J.L. Bates J. Nucl Mater. 16 1965 39
17. O.G. Brandt, and C.T. Walker Phys. Rev. 170 1968 528
18. I.J. Fritz J. Appl. Phys. 47 1976 4353
19. K. Clausen, W. Hayes, J.E. Macdonald, R. Osborn, and M.T. Hutchings Phys. Rev. Letts. 52 1984 1238
20. V.G. Keramidas, and W.B. White J. Chem. Phys. 59 1973 1561
21. D. Manara, and B. Renker J. Nucl. Mater. 321 2003 233
22. M. Tsuboi, M. Terada, and T. Shimanouchi J. Chem. Phys. 36 1962 1301
23. G. Dolling, R.A. Cowley, and A.D.B. Woods Can. J. Phys. 43 1965 1397
24. J.D. Axe, and G.D. Petit Phys. Rev. 151 1966 676
25. M.O. Marlowe J. Nucl. Mater. 33 1969 242
26. J. Schoenes Phys. Rep. 63 1980 301
27. G.C. Allen, I.S. Butler, and N. Anh Tuan J. Nucl. Mater. 144 1987 17
28. P.R. Graves Appl. Spectr. 44 1990 1665
29. M.L. Palacios, and S.H. Taylor Appl. Spectr. 54 2000 1372
30. M. Amme, B. Renker, B. Schmid, M.P. Feth, H. Bertagnolli, and W. Döbelin J. Nucl. Mater. 306 2002 202
31. T. Livneh J. Phys: Condens. Matter 20 2008 85202
32. I.S. Butler, G.C. Allen, and N.A. Tuan Appl. Spectrosc. 42 1988 901
33. J. Schoenes J. Chem. Soc. Faraday Trans. 2 83 1987 1205
34. S. Blumenroeder, H. Brenton, E. Zirngiebl, R. Mock, G. Guentherodt, J.D. Thompson, Z. Fisk, and J. Naegele J. Magn. Magn. Mater. 76 & 77 1988 331
35. K. Aring, and A.J. Sievers J. Appl. Phys. 38 1967
36. R.A. Cowley, and G. Dolling Phys. Rev. 167 1968 464
37. D. Bloor, and G.M. Copeland Rep. Prog. Phys. 35 1972 1173
38. J.L. Bates, C.A. Himan, and T. Kawada J. Am. Ceram. Soc. 50 1967 652
39. H.P. Myers, T. Jonsson, and R. Westin Solid State Commun. 2 1964 321
40. J.C. Killeen J. Nucl. Mater. 88 1980 185
41. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
42. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
43. G. Kresse, and J. Furthmuller J. Comput. Mater. Sci. 47 1996 558
44. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
45. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
46. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
47. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
48. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
49. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223
50. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
51. N.D. Mermin Phys. Rev. A 137 1965 1441
52. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
53. I.V. Solovyev, P.H. Dederichs, and V.I. Anisimov Phys. Rev. B 50 1994 16861
54. A. Rohrbach, J. Hafner, and G. Kresse J. Phys. Condens. Matter 15 2003 979
55. I.D. Prodan, G.E. Scuseria, and R.L. Martin Phys. Rev. B 73 2006 45104
56. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, Z. Szotek, W.M. Temmerman, and A.P. Sutton Phys Status Solidi 166 1998 429
57. V. Kanchana, G. Vaitheeswaran, A. Svane, and A. Delin J. Phys.: Condens. Matter 18 2006 9615
58. 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 31 2000 363
59. P. Zhang, B-T. Wang, and X-G. Zhao Phys Rev. B 82 2010 144100
60. J. Yu, R. Devanathan, and W.J. Weber J. Phys: Condens. Matter 21 2009 435401
61. D.A. Andersson, J. Lezama, B.P. Uberuaga, C. Deo, and S.D. Conradson Phys. Rev. B 79 2009 024110
62. D. Bloor, and J.R. Dean J. Phys. C: Solid State Phys. 5 1972 1237
63. Q. Yin, and S.Y. Savrasov Phys. Rev. Lett. 100 2008 225504
64. R. Laskowski, G.K.H. Madsen, P. Blaha, and K. Schwartz Phys. Rev. B 69 2004 140408 R