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Electronic States of Uranium Dioxide  

Younsuk Yun (Kyung Hee University)
Park, Kwangheon (Kyung Hee University)
Hunhwa Lim (Kyung Hee University)
Song, Kun-Woo (Korea Atomic Energy Research Institute)
Publication Information
Nuclear Engineering and Technology / v.34, no.3, 2002 , pp. 202-210 More about this Journal
Abstract
The details of the electronic structure of the perfect crystal provides a critically important foundation for understanding the various defect states in uranium dioxide. In order to understand the local defect and impurity mechanism, the calculation of electronic structure of UO$_2$ in the one-electron approximation was carried out, using a semi-empirical tight-binding formalism(LCAO) with and without f-orbitals. The energy band, local and total density of states for both spin states are calculated from the spectral representation of Green’s function. The bonding mechanism in Perfect lattice of UO$_2$ is discussed based upon the calculations of band structure, local and total density of states.
Keywords
tight-binding method; LCAO; energy band; density of states; bonding mechanism;
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