Electronic Structure of Uranium Dioxide

The details of the electronic structure of the perfect crystal provide a critically important foundation for understanding the various defect states in uranium dioxide. In order to understand the local defect and impurity mechanism, we carry out the calculation of electronic structure of UO2 in the one-electron approximation, using a semi-empirical tight-binding formalism. The local density of states for both spin are calculated from the spectral representation of Green's function. The method of tight-binding within the virtual crystal approximation (VCA) is applied to calculate the electronic structure of UO2.12 (2:2:2 cluster). We construct the Green's function of the defect states and present quantities which are closely related to the Green's function. We calculate the local and total densities of states for uranium and three different types of defect oxygen; O, O′, O″.