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

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          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.

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          On the Angle Dependence of the Magnetoresistance in Quasi-Two-Dimensional Organic Superconductors

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            Layered Kondo lattice model for quantum critical beta-YbAlB4

            We analyze the magnetic and electronic properties of the quantum critical heavy fermion superconductor beta-YbAlB4, calculating the Fermi surface and the angular dependence of the extremal orbits relevant to the de Haas--van Alphen measurements. Using a combination of the realistic materials modeling and single-ion crystal field analysis, we are led to propose a layered Kondo lattice model for this system, in which two dimensional boron layers are Kondo coupled via interlayer Yb moments in a \(J_{z}=\pm 5/2\) state. This model fits the measured single ion magnetic susceptibility and predicts a substantial change in the electronic anisotropy as the system is pressure-tuned through the quantum critical point.
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              Localization of 4fState in YbRh2Si2under Magnetic Field and High Pressure: Comparison with CeRh2Si2

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                Author and article information

                Journal
                13 March 2008
                2012-04-05
                Article
                10.1016/j.cpc.2011.10.015
                0803.1895
                9c48b470-14a5-46fb-bce3-00b15b3292ea

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                History
                Custom metadata
                P.M.C. Rourke and S.R. Julian, Computer Physics Communications 183, 324 (2012)
                21 pages, 7 figures, updated after publication in Computer Physics Communications, includes download link to algorithm source code
                physics.comp-ph cond-mat.str-el cond-mat.supr-con

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