Summary Abstract: Analysis of Chemical Bonding in TiC, TiN, and TiO Using Second-Principles Band Structures from Photoemission Data.

Abstract

This investigation was motivated in part by the observation that the empirical pseudopotential calculations of the TiC electronic structure produced valence electron densities that disagree severely with those obtained from first-principles calculations. The intent of this study was to see if the mixed-basis band structure interpolation scheme (MBBSIS) could be used to obtain reliable band structures and charge densities for more complex systems, such as TiC, TiN, and TiO.

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Document Details

Document Type
Technical Report
Publication Date
Feb 28, 1986
Accession Number
ADA165053

Entities

People

  • R. Stanley Williams
  • Sehun Kim

Organizations

  • University of California, Los Angeles

Tags

Communities of Interest

  • Air Platforms
  • Counter IED

DTIC Thesaurus Topics

  • Abstracts
  • Band Structures
  • California
  • Charge Density
  • Chemistry
  • Complex Systems
  • Electron Density
  • Electrons
  • Energy Bands
  • First Principles Calculations
  • Military Research
  • Nonmetals
  • Symmetry
  • United States
  • United States Government
  • Valence
  • Valence Bands

Readers

  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene