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Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems

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Handbook of Materials Modeling

Abstract

The classic paper of Slater and Koster [1] described a method for modifying a linear combination of atomic orbitals (LCAO) for use in an interpolation scheme to determine energy bands over the entire Brillouin zone while only fitting to the results of first-principles calculations at high symmetry points in the zone. This tight-binding (TB) method was shown to be extremely useful for the study of the band structure of solids with little computational cost. Harrison [2, 3] developed a “universal” set of parameters which are used both to obtain a basic understanding of band structures and for making approximate calculations. Papaconstantopoulos [4] computed the Slater-Koster parameters for most elements by fitting to results obtained from the first-principles augmented plane wave (APW) method. Numerous other applications of this method have appeared in the literature [5, 6].

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Authors and Affiliations

  1. Center for Computational Materials Science, Naval Research Laboratory, Washington, DC, USA

    Michael J. Mehl & D. A. Papaconstantopoulos

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  1. Michael J. Mehl
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  2. D. A. Papaconstantopoulos
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  1. Massachusetts Institute of Technology, USA

    Sidney Yip

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Mehl, M.J., Papaconstantopoulos, D.A. (2005). Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_15

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