COMBINED INTERPOLATION SCHEME FOR TRANSITION AND NOBLE METALS,

Abstract

A combined interpolation scheme is presented for overlapping s-p conduction and d bands. The d bands alone are treated by the tight-binding method. The s-p conduction bands alone are treated by the pseudopotential method. It is shown that there are two important interactions between the bands which are called hybridization and orthogonalization; previous attempts to construct combined interpolation schemes included only the former interaction. By fitting the energy bands of Cu obtained by Segall and Burdick in first-principles calculations, it is shown that for the d bands alone the two-center approximation is valid to high accuracy. The rms error in the interpolated energy values for the 5d bands and the lowest conduction band is less than 0.1 eV in both cases throughout the Brillouin zone. The relation of this scheme to resonance theories is indicated, and possible applications of the method are discussed. (Author)

Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1966
Accession Number
AD0647043

Entities

People

  • F. M. Mueller

Organizations

  • University of Chicago

Tags

DTIC Thesaurus Topics

  • Accuracy
  • Band Structures
  • Brillouin Zones
  • Calorific Value
  • Conduction Bands
  • D Band
  • Energy Bands
  • Errors
  • First Principles Calculations
  • Hybridization
  • Interpolation
  • Physical Properties
  • Resonance

Fields of Study

  • Physics

Readers

  • Approximation Theory.
  • Materials Science and Engineering.
  • Plasma Physics / Magnetohydrodynamics