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The zero-temperature equations of state of UO2 and CaF2 have been computed from semi-relativistic LMTO calculations. The calculated lattice parameters are 1/2% above and 5% below the experimentally determined equilibria for UO2 and CaF2 respectively. The computed bulk moduli are 3.0*1012 and 0.71*1012 dyn cm-2 and the band gap of UO2 is found to be 5.35 eV.
Kelly et al. (Thu,) studied this question.
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