Non-local pseudopotential calculation of the Fermi surface of ordered alloys of theβ-brass type

Abstract

A non-local psoudopotential model is used to generate the Fermi surfaces of the alloys,β-CuZn and Pdln. To take account of the influence of d-electrons the usual pseudopotential term,V(G—G'), is modified by the addition of an extra term which depends onk—Gandk — G' wherekis the electron wavenumber andGandG' are reciprocal lattice vectors. In cluding the Fermi energy there are six parameters in the theory. A particular combination of these parameters has been found for each alloy giving a Fermi surface in good agreement with the observed results. The model should be applicable to similar situations.