LDA+DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets

ORAL

Abstract

The new challenges posed by the need of finding strong rare-earth-free magnets demand methods that can predict magnetization and magnetocrystalline anisotropy energy (MAE). We argue that correlated electron effects, which are normally underestimated in band structure calculations, play a crucial role in the development of the orbital component of the magnetic moments. Because magnetic anisotropy arises from this orbital component, the ability to include correlation effects has profound consequences on our predictive power of the MAE of strong magnets. Here we show [1] that incorporating the local effects of electronic correlations with dynamical mean-field theory provides reliable estimates of the orbital moment, the mass enhancement and the MAE of YCo$_5$.\\[4pt] [1] J.-X. Zhu \em{et al.}, Phys. Rev. X {\bf 4}, 021027 (2014).

*Work at the LANL was performed under the auspices of the U.S. DOE contract No. DEAC52- 06NA25396 through the LANL-LDRD program.

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Authors

  • Jianxin Zhu

    • Los Alamos Natl Lab
    • Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
    • Los Alamos National Laboratory
    • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
    • Center for Integrated Nano Technology, Los Alamos National Laboratory

  • Marc Janoschek

    • Los Alamos National Laboratory Los Alamos, New Mexico 87545, USA

  • Richard Rosenberg

    • Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA

  • Filip Ronning

    • Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

  • J.D. Thompson

    • Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

  • Michael A. Torrez

    • Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

  • Eric D. Bauer

    • Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

  • Cristian D. Batista

    • Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA