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Abstract
In order to assess the effects of point defects including transition metal doping on its electronic structure, the self-consistent band structure of the transparent oxide In 2O 3 (in the Ia 3 structure) has been calculated with oxygen vacancies, oxygen and indium interstitial atoms and several transition metal dopants using density functional theory based first principles calculations. An oxygen vacancy alone does not act as a strong native donor but when combined with interstitial indium and (substitutional) transition metal doping, shallow donor levels close to the conduction band are formed. Spin polarized calculations show measurable magnetism in some of the transition metal doped systems while the dielectric functions indicate whether such systems remain transparent among other things.
Published Version
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