We use the linear muffin-tin orbital method and the local density approximation to calculate the cohesive energies, equilibrium lattice constants and bulk moduli of ThO2, UO2 and PuO2. These calculations provide a framework within which to discuss the bonding in this system. The band structure of UO2 is examined in particular detail and its volume dependence is discussed.
P. J. Kelly and M. S. S. Brooks, J. Chem. Soc., Faraday Trans. 2, 1987, 83, 1189 DOI: 10.1039/F29878301189
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