Band Structure and Fermi Surface of Zinc

Abstract

The band structure of zinc is calculated using a modified orthogonalized-plane-wave method and the Hartree-Fock calculations of neutral zinc by Piper. The band structure is obtained in a form which allows it to be extended readily to slight distortions of the lattice. The calculated structure is compared to an experimental band structure obtained by adjusting the matrix elements to fit de Haas-van Alphen observations of the zinc Fermi surface. The band energies do not differ by more than 0.04 ry for the two treatments. The Fermi surface from the experimental band structure is drawn in some detail. One matrix element is found to be only 0.004 ry, requiring an analysis of magnetic breakdown in the interpretation of experiments. The probability of band-to-band transitions, calculated explicitly in the high-field limit, is continued into the low-field range with a result equivalent to Blount's low-field result. The formulas for the intermediate range are applied to zinc.