Electron momentum density in Cu0.9Al0.1

• Published in: Applied physics. A, Materials science & processing Materials science & processing, 2003-01, Vol.76 (1), p.87-92
• Main Authors: Samsel-Czekala, M, Kontrym-Sznajd, G, Doring, G, Schulke, W, Kwiatkowska, J, Maniawski, F, Kaprzyk, S, Bansil, A
• Format: Article
• Language: English
• Subjects: Algorithms; Correlation; Density; Materials science; Mathematical models; Occupation; Reconstruction; Three dimensional
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s003390201310

A reconstruction technique based on the solution of the Radon transform in terms of Jacobi polynomials is used to obtain the 3D electron momentum density, *r(p), from nine high-resolution Compton profiles (CPs) for a Cu0.9Al0.1 disordered alloy single crystal. The method was also applied to theoretical CPs computed within the Korringa--Kohn--Rostoker coherent potential approximation (KKR-CPA) first-principles scheme for the same nine orientations of the crystal. The experimental *r(p) is in satisfactory agreement with the theoretical *r(p), shows most details of the Fermi surface (FS) and exhibits electron correlation effects. We comment on the map of the FS obtained by folding the reconstructed *r(p) into the first Brillouin zone, which yields the occupation number density, *r(k). A test of the validity of data via a consistency condition (within our reconstruction algorithm) as well as the propagation of experimental noise in the reconstruction of both *r(p) and *r(k) are investigated.