First Principle Calculations of Hydrogen Defects in a-SiO2

Abstract

This report results from a contract tasking University College London as follows: The contractor will investigate electrical levels for radiation induced defects in amorphous SiO2. The objectives of this project are: (1) To develop an embedded cluster method for calculations of the electronic structure and spectroscopic properties as well as electron affinities and ionization potentials of point defects in crystalline and amorphous silica; and (2) To study the geometric electronic structure, stability and properties of proton and H(-) centers in alpha-quartz and amorphous silica.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 2002
Accession Number
ADA406564

Entities

People

  • Alexander L. Shlyuger
  • P. V. Sushko

Organizations

  • University College London

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Amorphous Materials
  • Atomic Charge
  • Computational Science
  • Contracts
  • Crystal Lattices
  • Crystal Structure
  • Dynamics
  • Electrons
  • First Principles Calculations
  • Glass
  • Molecular Dynamics
  • Point Defects
  • Radiation
  • Silicon Dioxide
  • Simulations
  • Space Systems
  • Statistics

Fields of Study

  • Physics

Readers

  • Surface Coatings Technology.
  • Technical Research and Report Writing.
  • Thin Film Deposition Science.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene