First-principles elastic and structural properties of uranium metal -: art. no. 085113

Density-functional electronic structure calculations have been used to investigate the ambient pressure and low-temperature structural and elastic properties of uranium metal. The equilibrium volume and bulk modulus have been calculated within the generalized gradient approximation (GGA). Also, the effect of the relativistic spin-orbit interaction on these properties has been investigated. Calculated structural properties of alpha-U compare very favorably with experimental data. The nine elastic constants of this ground-state orthorhombic phase have also been calculated, and compare reasonably well with experimental data, especially when experimental data are extrapolated to zero temperature. The results of the present investigation suggest that density-functional theory, in its GGA formulation, accurately describe the electronic structure of uranium, and possible correlation effects are well accounted for within this theory.