Canonical description of the band structures of metals.

Andersen O.K., Jepsen O., Glotzel D.

As a further step towards the goal of achieving a quantitative understanding of the properties of real materials under realistic conditions the authors have shown how the linear methods, specifically the LMTO method, may be transformed exactly into a minimal-basis first-principles tight-binding method of the most simple, two-centre form. The hopping integrals factorize into products of atomic potential parameters and reduced so-called canonical hopping integrals which only depend on the structure. The authors have summarized the electronic structure of 33 elemental metals by tabulating the reduced hopping integrals, as well as the self-consistently calculated potential parameters and their volume derivatives around the equilibrium atomic volume. These tables should be useful not only for studies of the properties of elemental metals but also for obtaining an estimate of the electronic properties of intermetallic compounds.

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Proceedings of the International School of Physics 'Enrico Fermi'; Course LXXXIX. Highlights of Condensed-Matter Theory Editor(s): Bassani, F.; Fumi, F.; Tosi, M.P. Amsterdam, Netherlands: North-Holland, 1985. p.59-176 of xviii+916 pp. 144 refs. Conference: Varenna, Italy, 28 June-16 July 1983 ISBN: 0-444-86976-X.

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