A new spd tight-binding model of magnetism in transition metals

We present the extension of an efficient spd tight-binding model to the case of spin polarized materials by including electron–electron interactions, in an extended Hubbard–Hartree–Fock formalism. It is applied with success to rhodium and palladium clusters and slabs.

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Bibliographic Details
Published in:Computational materials science 2000-06, Vol.17 (2-4), p.211-216
Main Authors: Barreteau, C, Guirado-López, R, Desjonquères, M.C, Spanjaard, D, Oleś, A.M
Format: Article
Language:English
Subjects:
Band and itinerant models
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron–electron interactions
Exact sciences and technology
Fine-particle systems
General theory and models of magnetic ordering
Magnetic properties and materials
Physics
Semi-empirical models
Small particles and nanoscale materials
Studies of specific magnetic materials
Surface and cluster magnetism
Transition metals
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Description
Summary:We present the extension of an efficient spd tight-binding model to the case of spin polarized materials by including electron–electron interactions, in an extended Hubbard–Hartree–Fock formalism. It is applied with success to rhodium and palladium clusters and slabs.
ISSN:0927-0256
1879-0801
DOI:10.1016/S0927-0256(00)00026-4