F-band metals

The first successful first-principle theoretical studies of the electronic structure of solid surfaces were conducted by Appelbaum and Hamann on Na (1972) and A1 (1973). Within a few years, first-principles calculations for a number of important materials, from nearly free-electron metals to f-band metals and semiconductors, were published, as summarized in the first review article by Appelbaum and Hamann (1976). Extensive reviews of the first-principles calculations for metal surfaces (Inglesfeld, 1982) and semiconductors (Lieske, 1984) are published. A current interest is the reconstruction of surfaces. Because of the refinement of the calculation of total energy of surfaces, tiny differences of the energies of different reconstructions can be assessed accurately. As examples, there are the study of bonding and reconstruction of the W(OOl) surface by Singh and Krakauer (1988), and the study of the surface reconstruction of Ag(llO) by Fu and Ho (1989). 

D, H, Douglass, Ed, Superconductivity in d- and f-Band Metals, Plenum Press, New York, 1976. 

Braun, H.F. and M. Pelizzone, 1983, Coexistence of superconductivity and antiferromagnetic ordering in (SCi, Dy,)5lr4Si,o solid solutions, in Superconductivity in d- and f-band metals, ed. W. Buckel (KFK-Report, Karlsruhe) p. 245. 

Coqblin, B., E. Galleani d AgUano and R. Jul-lien, 1972, Superconductivity of Rare Earths and Actinides, in Douglass, D.H., ed.. Superconductivity in d- and f-Band Metals, AIP Conf. Proc. No. 4 (American Inst, of Physics-New York, 1972) p. 154. 

Douglass, D.H., 1972, Superconductivity in d-and f-Band Metals, AIP Conf. Proc. No. 4 (American Inst, of Physics-New York 1972). 

H. Nohl, O. K. Andersen, Proc. 4 Conf Supercond. d-f-Band Metals, Karlsruhe 1982, 161. 

Each of the improvements which could probably be incorporated into a density functional formalism would act to permit greater localization with reduced hybridization. But would it be enough Localized states are particularly difficult to describe in an ab initio formalism, not being possible even at the level of Hartree-Fock, for example. The issue of how far one can get with the evolutionary improvements discussed above and when one must seek a new approach (such as a slave-boson treatment of the Anderson model using realistic parameters determined by DF-LDA) is a very real one. Despite some progress, there is yet no definitive way from any ab initio calculation to determine whether the f states will behave as an f band metal or as an f core one. Until this can be done, we will not have truly understood the f electron problem. 

Sin76] Sinha, S.K. and Harmon, B.N., Phonon Anomalies in d-Band Metals and their Relationship to Superconductivity, in Superconductivity in d- and f-Band Metals, D.H. Douglass, Ed., Plenum Press, 1976, p. 269-296... 

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