EQUILIBRIUM PROPERTIES OF ZINC

Total-energy and electronic-structure calculations have been performed for elemental zinc in the fcc, bcc, and hcp structures, using the general-potential linearized-augmented-plane-wave method within the local-density approximation. Calculated static structural properties for the hcp structure in good agreement with experimental data as well as the correct ordering of phases are obtained. In order to assess the importance of non-muffin-tin contributions to the potential, calculations have also been performed using a muffin-tin- approximation augmented-plane-wave code. It is found that, while the close-packed fcc phase can be rather well described using a muffin-tin potential, the bcc phase is not as well described in this approximation. © 1990 The American Physical Society.