First Principle Calculations of Electrical Levels for Radiation Induced Defects in Amorphous SiO2

摘要

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(-) centres in a-quartz and alpha-SiO2. Details are provided in the attached statement of work.