Three-dimensional reconstruction of the Fermi surface of LaB6

TL;DR

This paper presents a comprehensive 3D reconstruction of LaB6's Fermi surface using 2D-ACAR measurements, multiple computational methods, and parameterization, achieving results consistent with de Haas van Alphen experiments.

Contribution

It introduces three different methods for reconstructing the 3D Fermi surface from 2D-ACAR data, including a novel parameterization approach.

Findings

Reconstructed Fermi volume is 0.55 of the Brillouin zone.

Ellipsoid axes along high symmetry directions are 0.64 and 0.82 of the BZ.

Results agree within 1% with de Haas van Alphen measurements.

Abstract

The 2-dimensional angular correlations of the positron annihilation radiation (2D-ACAR) on a single crystal of LaB6 was measured for three projections. The 2D-ACAR spectra were subjected to the Van Citter-Gerhard deconvolution alghorithm. From the experimental spectra we produced the 3D k-space density rho(k) via three different methods: i) we reconstructed the 3D electron-positron momentum density rho(p) via the Cormack method. rho(k) was then obtained by applying the 3D LCW transformation to rho(p). ii) The same steps of point i) were repeated adopting a modified Fourier-transform-based algorithm. iii) The 3d k-space occupancy rho(k) was obtained directly by parameterising the Fermi surface volume with prolate ellipsoids whose axes were determined by a least-square fit to the 2D LCW transformations applied to two high symmetry projections. The ellipsoids diameters along high symmetry directions of the cubic Brillouin zone (BZ), as a fraction of the BZ size, were 0.64 (dir. X-M) and 0.82 (dir. Gamma-X). The resulting Fermi volume, as a fraction of the BZ volume, was 0.55. These results agree within 1% with those obtained via the de Haas van Alphen experiments.