Mott-Littleton and Hartree-Fock Calculations on Defects in α-Quartz

  • Fiona Sim
  • C. R. A. Catlow
Part of the NATO ASI Series book series (ASIC, volume 276)


Calculations were performed to investigate properties of defects associated with radiation damage in α-quartz, using the quantum mechanically based Hartree-Fock method, and the more classically rooted Mott-Littleton method. The results obtained using both methods were compared with those obtained by other calculations and from experiment.


Oxygen Vacancy Optimise Geometry Silicon Atom Internuclear Distance Hyperfine Coupling Constant 
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Copyright information

© Kluwer Academic Publishers 1989

Authors and Affiliations

  • Fiona Sim
    • 1
  • C. R. A. Catlow
    • 2
  1. 1.Department of ChemistryUniversity College LondonLondonUK
  2. 2.Department of ChemistryUniversity of KeeleStaffordshireUK

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