A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy

We present a novel technique for enhancing Fermi surface (FS) signatures in the 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 an 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-3at%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-3at%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%Li.Comment: 24 pages, 8 figures, to appear in Phys. Rev.