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Mixed-basis band-structure interpolation scheme applied to the fluorite-structure compounds NiSi2, AuAl2, AuGa2, and AuIn2

Sehun Kim, Jeffrey G. Nelson, and R. Stanley Williams

  • Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90024

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Phys. Rev. B 31, 3460 – Published 15 March, 1985

DOI: https://doi.org/10.1103/PhysRevB.31.3460

Abstract

A mixed-basis band-structure interpolation scheme for fcc d-band metals has been extended to include fluorite-structure (CaF2) compounds by incorporating more plane waves in the basis set. Since the fluorite and fcc structures belong to the same space group, the interpolation scheme originally developed for fcc d-band metals is also capable of generating fluorite band structures. The interpolation parameters for NiSi2, AuAl2, AuGa2, and AuIn2 have been determined by fitting nonrelativistic first-principles calculations using a nonlinear least-squares procedure. Good agreement with the first-principles results is obtained up to about 5 eV above the Fermi level for a basis set containing 39 plane waves and 5 d functions. The parameters for the intermetallic compounds containing Au were then adjusted to include the effects of spin-orbit splitting in the d bands and to improve the agreement of the calculated density of states with the results of photoelectron spectra. The adjusted d bands of AuAl2, AuGa2, and AuIn2 differ considerably from those calculated by first principles.

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Phys. Rev. B 31, 3460– Published 15 March, 1985
  • Received 6 August 1984

© 1985 American Physical Society

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