LCAO Interpolation Method with Nonorthogonal Orbitals

  • L. F. Mattheiss
Part of the The IBM Research Symposia Series book series (IRSS)


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.


Brillouin Zone Crystal Field Splitting Rhenium Atom Crystal Field Effect Neighboring Ligand 
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  1. 1.
    J. C. Slater and G. F. Koster: Simplified LCAO Method for the Periodic Potential Problem, Phys. Rev. 94, 1498 (1954).CrossRefGoogle Scholar
  2. 2.
    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),Google Scholar
  3. 3.
    L. F. Mattheiss: Crystal Field Effects in the Tight-Binding Approximation: ReO3 and Perovskite Structures, (to be published).Google Scholar
  4. 4.
    L. F. Mattheiss: Band Structure and Fermi Surface of ReO3 Phys. Rev. 181, 987 (1969).CrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1971

Authors and Affiliations

  • L. F. Mattheiss
    • 1
  1. 1.Bell Telephone Laboratories, IncorporatedMurray HillUSA

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