A Mixed-Basis Band Structure Interpolation Scheme Applied to the Rocksalt Structure Compounds TiC, TiN and TiO.

Abstract

A mixed-basis band structure interpolation scheme has been applied to the rocksalt compounds TiC, TiN and TiO by fitting to first-principles calculations. For TiC and TiN, semi-empirical band structures were obtained by adjusting the interpolation parameters to improve the agreement between the calculated bands and data from previous Angle-Resolved Photoelectron Spectroscopy and X-ray Photoelectron spectroscopy measurements. The use of the eigenfunctions to plot approximate valence charge densities to illustrate bonding effects is described.

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Document Details

Document Type
Technical Report
Publication Date
Oct 15, 1986
Accession Number
ADA173932

Entities

People

  • R. Stanley Williams
  • Sehun Kim

Organizations

  • University of California, Los Angeles

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Band Structures
  • California
  • Electron Density
  • Electrons
  • Energy Bands
  • Fermi Levels
  • Military Research
  • Photoelectrons
  • Quantum Properties
  • Spectra
  • Spectroscopy
  • Three Dimensional
  • Transition Metals
  • Valence Bands
  • Wave Functions
  • X Ray Photoelectron Spectroscopy
  • X Rays

Readers

  • Approximation Theory.
  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics