Non-local pseudopotential calculation of the Fermi surface of ordered alloys of the β -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 on k — G and k — G ' where k is the electron wavenumber and G and G ' 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.