Numerical extraction of de Haas - van Alphen frequencies from calculated band energies

TL;DR

This paper introduces a novel computational method to extract de Haas-van Alphen frequencies and effective masses from band energies, improving the analysis of complex Fermi surfaces and aligning theoretical predictions with experimental data.

Contribution

The paper presents a new algorithm that interpolates band energies in k-space to identify extremal orbits, enhancing the analysis of Fermi surfaces in complex materials.

Findings

Successfully identified previously unnoticed extremal orbits in UPt3

Results agree with experimental de Haas-van Alphen measurements

Supports a fully-itinerant model of UPt3

Abstract

A new algorithm for extracting de Haas-van Alphen frequencies and effective masses from calculated band energies is presented. The algorithm creates an interpolated k-space "super cell," which is broken into slices perpendicular to the desired magnetic field direction. Fermi surface orbits are located within each slice, and de Haas-van Alphen frequencies and effective masses are calculated. Orbits are then matched across slices, and extremal orbits determined. This technique has been successful in locating extremal orbits not previously noticed in the complicated topology of existing UPt3 band-structure data; these new orbits agree with experimental de Haas-van Alphen measurements on this material, and solidify the case for a fully-itinerant model of UPt3.