Electronic States of Uranium Dioxide

  • Published : 2002.06.01


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.


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