Calculated electronic structure of metastable phases of Cu.

Abstract

The electronic energy band and ground-state properties for the existing body-centered-cubic (bcc) and body-centered-tetragonal (bct) crystals, and the predicted hexagonal-close-packed (hcp) structure of elemental copper have been calculated by using first-principles density-functional linear muffin-tin orbital methods in a unified scheme. Results are presented in the form of the energy-band structure in k space and the total energy as a function of the lattice constant. A recent proposed generalized gradient approximation scheme gives more accurate values than the standard local-density approximation. The calculated band structure of bct-Cu is in good agreement with that measured in photoemission experiments, on Cu films grown epitaxialy on Pd{001} and on Pt{001}. The equilibrium lattice constants given by us are in good agreement with those obtained from experiments on bct-Cu and bcc-Cu films. The possibility of the existence of an artificial structure of hcp-Cu has been discussed.