Nuclear Engineering and Technology

  • 제34권3호
  • /
  • Pages.202-210
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  • 2002
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  • 1738-5733(pISSN)
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  • 2234-358X(eISSN)
한국원자력학회 (Korean Nuclear Society)
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Electronic States of Uranium Dioxide

  • 발행 : 2002.06.01
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초록

The details of the electronic structure of the perfect crystal provides a critically important foundation for understanding the various defect states in uranium dioxide. In order to understand the local defect and impurity mechanism, the calculation of electronic structure of UO$_2$ in the one-electron approximation was carried out, using a semi-empirical tight-binding formalism(LCAO) with and without f-orbitals. The energy band, local and total density of states for both spin states are calculated from the spectral representation of Green’s function. The bonding mechanism in Perfect lattice of UO$_2$ is discussed based upon the calculations of band structure, local and total density of states.

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참고문헌

  1. Y. Baer and J. Schones, Solid State Commun. 33, 885(1980) https://doi.org/10.1016/0038-1098(80)91163-1
  2. O. Gunnarsson, D. D. Sarma, T. U. Hillebrecht and K. Schonhammer, J. Appl. Phys. 63, 3676(1988) https://doi.org/10.1063/1.340683
  3. L. E. Cox, W. P. Ellis, R. D. Cowan, J. W. Allen, S. J. Oh, I. Lindau, B. B. Pate and A. J. Arko Phys. Rev. B 35, 5761(1987) and references therein
  4. J. Schones, J. Physique. Coll. 41(supplement 6), C5 31(1980)
  5. G. Chauvet and R.. Baptist, Solid State Commun. 43, 7931(1982)
  6. J. Guo, D. E. Ellis, E. Alp, L. Soderholm and G. K. Shenoy, Phys. Rev. B 39, 6125(1989)
  7. E. A. Hudson, J. J. Rehr and J. J. Bucher Phys. Rev. B 52, 13 875(1995) and references therein
  8. V. A. Gubanov, A. Rosen and D. E, Ellis, Solid State Commun. 22, 219(9177) https://doi.org/10.1016/0038-1098(77)90397-0
  9. T. Petit, B. Morel, C. Lemaignan, A. Pasturael and B. Biget, Phil. Mag. B 73, 893 (1996)
  10. P. J. Kelly and M.S.S. Brooks, Physica B 102, 81(1980) https://doi.org/10.1016/0378-4363(80)90131-X
  11. C. R. A. Catlow, Nonstoichiometric Oxides ed. O. Toft Sorensen, Academic Press (1981), Chap. 2
  12. H. L. Skriver, O. K. Andersen and B. Johanssen, Phys. Rev. Lett. 44, 1230(1980) https://doi.org/10.1103/PhysRevLett.44.1230
  13. D. D. Koelling and A. J. Freeman, Solid State Commun. 9, 1369(1971); Phys. Rev. B 12, 5622(1975) https://doi.org/10.1016/0038-1098(71)90397-8
  14. D. D. Koelling and A. J. Freeman, Phys. Rev. B 12, 5622(1975) https://doi.org/10.1103/PhysRevB.12.5622
  15. V. M. Goldschmidt and L. Thomassen, Videnskap. Skirift 1., Mat. Nat. Klasse, p. 1(1923)
  16. B. T. M. Willis, Nature, 167, 755(1963)
  17. B. T. M. Willis, Pro. R. Soc, London, Ser. A, 274,122(1963) https://doi.org/10.1098/rspa.1963.0117
  18. B. T. M. Willis, J. Chem. Soc. Faraday Trans. 2, 83, 1078(1987)
  19. B. T. M. Willis, Acta Cryst. A34, 88(1978)
  20. W.A. Harrison, Electronic Structure and Properties of Solids, W. H. Freeman, San Francisco(1980) and references therein
  21. W.A. Harrison, Phys. Rev. B 31, 2121(1985) https://doi.org/10.1103/PhysRevB.31.2121
  22. W.A. Harrison, phys. Rev. B 28, 550(1983) https://doi.org/10.1103/PhysRevB.28.550
  23. J. A. Majewski and P. Vogel, Phys. Rev. B 35, 9666(1987) https://doi.org/10.1103/PhysRevB.35.9666
  24. M.S.S. Brooks, Structure and Bonding 59/60, Chap. F, Springer-verlag, Berin (1985)
  25. J. Arko, D. D. Koelling, A. M. Ellis, W. P. Boring, and L. E. Cox, J. Lesscommon metals 122, 95 (1986) https://doi.org/10.1016/0022-5088(86)90398-X
  26. P. J. Kelly and M. S. S. Brooks, J. Phys. C 13, L939 (1980) https://doi.org/10.1088/0022-3719/13/32/004
  27. P. J. Kelly and M. S. S. Brooks, J. Chem. Soc, Faraday Trans. II, 83, 1189(1987)
  28. T. Petit, B. Morel, C. Lemaignan, A. Pasturel, and B. Bigot, Phil. Mag. B 73, 893 (1996) https://doi.org/10.1080/01418639608240321
  29. H. U. Rahman, Phys. left. A, 240, 306(1998) https://doi.org/10.1016/S0375-9601(98)00054-1
  30. H. Eschrig, L. Steinbeck, Phys. Rev. B 53, 9658(1996) https://doi.org/10.1103/PhysRevB.53.9658
  31. L. E. Cox, J. Electron Spectrosc. Relat. Phenom. 26, 167 (1982) https://doi.org/10.1016/0368-2048(82)85064-0
  32. O. Gunnarsson, D. D. Sarma, F. U. Hillebrecht and K. Schonhammer, J. Appl. Phys. 63, 3676(1988) https://doi.org/10.1063/1.340683
  33. E. N. Economou, Green's Function in Quantum mechanics, Springer-Verlag(1983), chap 1 and 4
  34. A. Baldereschi, phys. Rev. B7,(1973)
  35. D. J. Chadi and M.L. Cohen, phys. Rev. B8, 5747(1973)
  36. C. R. A. Catlow and A. M. Stoneham, J. Phys. C 16, 4321(19830) https://doi.org/10.1088/0022-3719/16/22/010
  37. C. R. A. Catlow J. Chem. Soc, Faradays Trans. 2, 83, 1065(1987) https://doi.org/10.1039/f29878301065
  38. D. R. Jennison and A. B. Kunz, Phys. Rev. B 13, 5597(1976) https://doi.org/10.1103/PhysRevB.13.5597