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On the cohesive energy and charge density of uranium dioxide |
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| Authors: | M.S.S. Brooks P.J. Kelly |
| Affiliation: | Commission of the European Communities, Joint Research Centre Karlsruhe Establishment, European Institute for Transuranium Elements Postfach 2266, D-7500 Karlsruhe, Federal Republic of Germany;Max-Planck-Institut für Festkörperforschung D-7000 Stuttgart 80, Federal Republic of Germany |
| Abstract: | Self-consistent band structure calculations have been used to calculate the cohesive energy of UO2. The computed cohesive energy was 1.641 Ry/formula unit compared with an experimental value of 1.614 Ry/formula unit. The self consistent charge density has been compared with free atom charge densities to illustrate the formation of bonding charge between the atoms. |
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