Showing papers by "Paul J. Kelly published in 1987"
TL;DR: In this paper, the authors use the linear muffin-tin orbital method and local density approximation to calculate the cohesive energies, equilibrium lattice constants and bulk moduli of ThO2, UO2 and PuO2.
Abstract: 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.
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