Theoretical Studies of the Electronic Properties of Ceramic Materials

  • Ching W
  • 1

    Readers

    Mendeley users who have this article in their library.
  • N/A

    Citations

    Citations of this article.

Abstract

The first‐principles orthogonalized linear combination of atomic orbitals (OLCAO) method for electronic structure studies has been applied to a variety of complex inorganic crystals. The theory and the practice of the OLCAO method in the local density approximation are discussed in detail. Recent progress in the study of electronic and optical properties of a large list of ceramic systems are summarized. Eight selected topics on different ceramic crystals focusing on specific points of interest are presented as examples. The materials discussed are AIN, Cu 2 O, β‐Si 3 N 4 , Y 2 O 3 , LiB 3 O 5 , ferroelectric crystals, Fe‐B compounds, and the YBa 2 Cu 3 O 7 superconductor. The results include the band structure, density of states, charge density distribution, spin density distribution, effective charges, total energy and totalenergy‐derived results, optical absorption, positron annihilation spectra, and more. Extension of the band theoretical approach to the study of other areas of fundamental ceramic science is also discussed. Copyright © 1990, Wiley Blackwell. All rights reserved

Author-supplied keywords

  • atomic orbitals
  • calculations
  • electronic structure
  • local density approximation
  • optical properties

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • W.Y. Ching

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free