Electronic Structure of Zirconium

Abstract

Augmented-plane-wave (APW) calculations of the electronic structure of zirconium have been carried out. The resulting Fermi surface is almost entirely different from the model proposed earlier by Altmann and Bradley on the basis of cellular calculations. The APW Fermi surface (after slight modification) can account for the angular dependence of the de Haas-van Alphen periods observed by Thorsen and Joseph; the theoretical values of the periods differ from the experimental results by no more than about 40%. Although this is by no means an outstanding example of close agreement between experimental and theoretical results, it is believed that the new Fermi-surface model represents a substantial improvement over previous work and is a better starting point for any future attempts to deduce an improved model whenever additional experimental data become available.