Crystal structure from one-electron theory

Abstract

We have studied the crystal structures of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. We find that, although the structural energy differences seem to be overestimated by the theory, the predicted crystal structures are in accord with experiment in all cases except $_{79}\mathrm{Au}$. In addition, we have investigated the effect of pressure upon the alkali metals ${(}_{3}$Li, $_{11}\mathrm{Na}$, $_{37}\mathrm{Rb}$, $_{55}\mathrm{Cs}$) and selected lanthanide metals ${(}_{57}$La, $_{58}\mathrm{Ce}$, $_{71}\mathrm{Lu}$) and actinide metals ${(}_{90}$Th, $_{91}\mathrm{Pa}$). In these cases the theory gives accurate predictions of the stability of the close-packed structures but is found to be less accurate for open structures such as \ensuremath{\alpha}-U.