Abstract
Computational analysis and modeling of spectroscopic properties of trivalent uranium in crystals of hexagonal symmetry have been conducted with inclusion of the crystal-field induced orbital hybridization between the 5f3 and 5f26d configurations. It is shown that, in the absorption spectrum with energy above 20,000 cm-1, the mixing of 5f3 and 5f26d states is significant. The spectrum in this region cannot be interpreted by the conventional model of crystal field theory. The Judd-Ofelt theory is completely failed in predicating the intensities of optical absorption from the ground state to the configuration mixed excited states. A new Hamiltonian including the odd ranks of crystal field interaction is diagonalized on the bases of all 5f3 and 5f26d states. A simulation of absorption spectrum is optimized in comparison with the experimental spectrum for determination of the Hamiltonian parameters.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
E.F. Schubert and J.K. Kim, Science, 308, 1274 (2005).
M.B. Seelbinder and J.C. Wright, Phys.Rev.B, 20, 4308 (1979).
E. Mulazzi, G.F. Nardelli and N. Terzi, Phys.Rev. 172, 847 (1968).
R. M. Macfarlane and R. M. Shellby, in Spectroscopy of solids containing rare earth ions, ed. A. A. Kaplyanskii and R. M. Macfarlane, ( North-Holland, 1987), p62–100.
G. K. Liu, in “Spectroscopic Properties of Rare Earths in Optical Materials” ed. G. K. Liu and B. Jacquier, (Springer-Verlag, 2005), p1–94.
B.G. Wybourne, Spectroscopic Properties of Rare Earths, (John Wiley & Sons, Inc., 1965) pp.194–205.
W. T. Carnall, J. Chem. Phys, 96, 8713(1992).
G.K. Liu and J.V. Beitz, in “the chemistry of the actinide and transactinide eelements”, ed. Lester r. Morss, Jean Fuger, and Norman Edelstein, (springer, 2006), pp2013-2111.
H.M. Crosswhite, H. Crosswhite, W.T. Carnall, and A.P. Paszek, J. Chem. Phys. 72, 5103(1980)
B.R. Judd, Phys.Rev. 127, 750 (1962).
G.S. Ofelt, J.Chem.Phys. 37, 511 (1962).
M.F. Reid, L. van Pieterson, R.T. Wegh and A. Meijerink, Phys.Rev.B 62, 14744 (2000).
B.R. Judd, H.M. Crosswhite and H. Crosswhite, Phys.Rev. 169, 130 (1968).
R. Furrer and C.A. Hutchison, Jr., Phys.Rev.B 27, 5270 (1983).
G.K. Liu, X.Y. Chen and J. Huang, Molecular Phys. 101, 1029 (2003)
G.K. Liu, X,Y. Chen, N.M. Edelstein, M.F. Reid and J. Huang, J. Alloys and Comp. 374, 240 (2004)
E. Cohen and H.W. Moos, Phys.Rev. 161, 258 (1967)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Wang, W., Zhang, H. & Liu, G. Orbital Hybridization in Uranium Compounds and its Influence on Electronic Properties. MRS Online Proceedings Library 1104, 408 (2008). https://doi.org/10.1557/PROC-1104-NN04-08
Received:
Accepted:
Published:
DOI: https://doi.org/10.1557/PROC-1104-NN04-08