Two-dimensional folding technique for enhancing Fermi surface signatures in the momentum density: Application to Compton scattering data from an Al-3 at. % Li disordered alloy

Abstract

We present a technique for enhancing Fermi surface (FS) signatures in the two-dimensional (2D) distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for investigating fermiology via high-resolution Compton scattering and positron annihilation spectroscopies. We focus on the particular case of the (110) projection in a fcc crystal where the standard approach based on the use of the Lock-Crisp-West (LCW) folding theorem fails to give a clear FS image due to the strong overlap with FS images obtained through projection from higher Brillouin zones. We show how these superposed FS images can be disentangled by using a selected set of reciprocal lattice vectors in the folding process. The applicability of our partial folding scheme is illustrated by considering Compton spectra from an Al--3 at. % Li disordered alloy single crystal. For this purpose, high-resolution Compton profiles along nine directions in the (110) plane were measured. Corresponding highly accurate theoretical profiles in Al--3 at. % Li were computed within the local density approximation (LDA)--based Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) first-principles framework. A good level of overall accord between theory and experiment is obtained, some expected discrepancies reflecting electron correlation effects notwithstanding, and the partial folding scheme is shown to yield a clear FS image in the (110) plane in Al--3 at. % Li.