Abstract
Most applications of the Slater-Koster tight-binding interpolation method1 utilize basis functions formed from orthogonalized atomic orbitals. We shall refer to this scheme as the LCOAO method or the linear-combination-of-orthogonalized-atomic-orbitals method. In such applications, the independent tight-binding energy integrals that occur in the Hamiltonian matrix are treated as disposable parameters which are chosen to fit the results of accurate band calculations at symmetry points in the Brillouin zone.
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References
J. C. Slater and G. F. Koster: Simplified LCAO Method for the Periodic Potential Problem, Phys. Rev. 94, 1498 (1954).
J. Owen and J. H. M. Thornley: Covalent Bonding and Magnetic Properties of Transition Metal Ions, Reports on Progress in Physics, edited by A. C. Stickland (Stonebridge Press, Bristol, England, 1966),
L. F. Mattheiss: Crystal Field Effects in the Tight-Binding Approximation: ReO3 and Perovskite Structures, (to be published).
L. F. Mattheiss: Band Structure and Fermi Surface of ReO3 Phys. Rev. 181, 987 (1969).
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© 1971 Plenum Press, New York
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Mattheiss, L.F. (1971). LCAO Interpolation Method with Nonorthogonal Orbitals. In: Marcus, P.M., Janak, J.F., Williams, A.R. (eds) Computational Methods in Band Theory. The IBM Research Symposia Series. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-1890-3_27
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DOI: https://doi.org/10.1007/978-1-4684-1890-3_27
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