Trinity College (Dublin, Ireland). School of Physics
Abstract
THESIS 9608In this work, the crystal and electronic structures of defects and impurities
in ZnO and Fe3O4 are studied using first principles calculations.
B3LYP hybrid density-functional theory calculations were used
with supercell method to evaluate electronic structures and formation
energies of intrinsic vacancy defects oxygen(Vo), zinc (Vzn) and zincoxygen
pair (Vzno) vacancies. The magnetic exchange couplings of
well-separated, singly negatively charged defects were also calculated
and were found to be induced by a conduction band electron when
the defect levels are partially filled, more than half-filling