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.
|Number of pages||15|
|Journal||Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics|
|Publication status||Published - 1 Dec 1987|