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

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 locat...

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Bibliographic Details
Published in:Computer physics communications 2012-02, Vol.183 (2), p.324-332
Main Authors: Rourke, P.M.C., Julian, S.R.
Format: Article
Language:English
Subjects:
Algorithms
Band structure of solids
Computer simulation
de Haas–van Alphen
dHvA
Effective mass
Electronic structure
Extraction
Fermi surface
Fermi surfaces
Magnetic fields
Mathematical models
Orbits
Quantum oscillations
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Summary: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 UPt 3 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 UPt 3.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2011.10.015