First-Principles Theory and Calculations of Electronic g-tensor Elements for Paramagnetic Defects in Semiconductors and Insulators

Abstract

The g-tensors (2nd order) of doublet radical gallium arsenide clusters GaxAsy(x + y = 3,5) were calculated from first principles using new packages. Geometry optimizations and hyperfine coupling constants are also reported using the B3LYP/6-311 + g(2df) level. ESR results were compared to experiment Ga2As3 data, and previous calculations for Ga2As,GaAs2,Ga2As3. New ESR and structural results are presented for GaAs4 and Ga4As.

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Document Details

Document Type
Technical Report
Publication Date
Jul 26, 2002
Accession Number
ADA419610

Entities

People

  • Friedrich Grein

Organizations

  • University of New Brunswick

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Air Force
  • Atomic Charge
  • Atoms
  • Chemistry
  • Computational Chemistry Methods
  • Couplings
  • Electron Spin Resonance
  • Electrons
  • Elements
  • Geometry
  • Ground State
  • Nuclear Properties
  • Quantum Chemistry
  • Quantum Properties
  • Spin Resonance
  • Spin-Orbit Interaction

Fields of Study

  • Materials science

Readers

  • Integrated Circuit Design and Technology.
  • Molecular Photonics/Laser Physics
  • Organic Chemistry

Technology Areas

  • Microelectronics