Cluster Model Investigation of Defects in Solids.

Abstract

The SCF-X alpha method has been applied to the study of crystalline defects. First the LiF molecule was studied. The X alpha method gave the correct internuclear separation and vibrational frequency. This work was extended to the LiF crystal via a cluster treatment. The correct lattice constant was derived and the electronic structure was in agreement with experiment. The final phase of the work dealt with the removal of an F(-) ion creating an F minus center. The X alpha minus cluster method gave a good description of this defect. (Author)

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Apr 01, 1978
Accession Number
ADA053584

Entities

People

  • George W. Pratt

Organizations

  • Massachusetts Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Gaps
  • Band Structures
  • Color Centers
  • Crystal Lattices
  • Crystal Structure
  • Crystals
  • Electron Energy
  • Electrons
  • Energy Bands
  • Energy Levels
  • Engineering
  • Materials
  • Materials Science
  • Point Defects
  • Quantum Properties
  • Solid State Physics
  • Wave Functions

Readers

  • Molecular Photonics/Laser Physics
  • Quantum Chemistry
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics