Abstract
We have calculated the overlap contribution to the contact charge density at the57Fe3+ site in fluoride and oxide lattices, FeF3, CaFe2O4, CaBaFe4O8 and KFeO2. The trend in isomer shifts in going from one lattice to another is explained in terms of the overlap effects. The experimental values of the change in isomer shift from lattice to lattice is used to obtain the change in nuclear size. The values of δr/r N are found to lie between −0.81×10−4 and −1.56×10−4.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
L.R. Walker, G.K. Wertheim and V. Jaccarino, Phys. Rev. Lett. 6 (1961) 98.
W.H. Flygare and D.W. Hafemeister, J. Chem. Phys. 43 (1965) 789.
E. Simanek and Z. Sroubek, Phys. Rev. 163 (1967) 275; E. Simanek and A.Y.C. Wong ibid. Phys. Rev. 166 (1968) 348.
K.N. Shrivastava, Phys. Rev. B13 (1976) 2782.
L. Pauling in The Nature of the chemical bond (Cornell University Press, 1939), p. 90.
K.N. Shrivastava, Phys. Lett. A57 (1976) 361.
D. Ikenberry and T.P. Das, Phys. Rev. B2 (1970) 1219.
E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14 (1974) 177.
A.C. Switendick and J.J. Carbatto, in: Methods in computational physics, vol. 2 (Academic Press, New York, 1963) p. 155.
R.E. Watson, Phys. Rev. 111 (1958) 1108.
J.C. Stevens, Mag. Res. Review, 2 (1973) 97; ibid J.C. Stevens, Mag. Res. Review, 3 (1974) 63.
R.N. Verma and G.T. Emery, Phys. Rev. B9 (1974) 3666.
P.S. Bagus, U.I. Walgren, J. Almlof, J. Chem. Phys. 64 (1976) 2324.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Jagannathan, R., Shrivastava, K.N. Overlap contribution to57Fe3+ isomer shifts in fluorides and oxides. Hyperfine Interact 7, 377–385 (1979). https://doi.org/10.1007/BF01021521
Received:
Revised:
Issue Date:
DOI: https://doi.org/10.1007/BF01021521