Electronic structure of rare-earth elements

Coppens, P.; Su, Z.; Becker, P. J.

doi:10.1107/97809553602060000615

International
Tables for
Crystallography
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

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International Tables for Crystallography (2006). Vol. C. ch. 8.7, p. 731

Section 8.7.4.6.3. Electronic structure of rare-earth elements

P. Coppens,^a Z. Su^b and P. J. Becker^c

^a 732 NSM Building, Department of Chemistry, State University of New York at Buffalo, Buffalo, NY 14260-3000, USA,^bDigital Equipment Co., 129 Parker Street, PKO1/C22, Maynard, MA 01754-2122, USA, and ^cEcole Centrale Paris, Centre de Recherche, Grand Voie des Vignes, F-92295 Châtenay Malabry CEDEX, France

8.7.4.6.3. Electronic structure of rare-earth elements

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When covalency is small, the major aims are the determination of the ground state of the rare-earth ion, and the amount of delocalized magnetization density via the conduction electrons.

The ground state |ψ〉 of the ion is written as $[|\psi\rangle = \textstyle\sum\limits_M\, a_M|JM\rangle, \eqno (8.7.4.86)]$ which is well suited for the Johnston (1966) and Marshall & Lovesey (1971) formulation in terms of general angular-momentum algebra. A multipolar expansion of spin and orbital components of the structure factor enables a determination of the expansion coefficient [a_M] (Schweizer, 1980).

References

Johnston, D. F. (1966). Theory of the electron contribution to the scattering of neutrons by magnetic ions in crystals. Proc. Phys. Soc. London, 88, 37–52.Google Scholar

Marshall, W. & Lovesey, S. W. (1971). Theory of thermal neutron scattering. Oxford University Press.Google Scholar

Schweizer, J. (1980). In Electron and magnetization densities in molecules and crystals, edited by P. Becker. New York: Plenum.Google Scholar

International Tables for Crystallography (2006). Vol. C. ch. 8.7, p. 731