Coulomb correlation in noncollinear antiferromagnetic α-Mn

Aki Pulkkinen, Bernardo Barbiellini, Johannes Nokelainen, Vladimir Sokolovskiy, Danil Baigutlin, Olga Miroshkina, Mikhail Zagrebin, Vasiliy Buchelnikov, Christopher Lane, Robert S. Markiewicz, Arun Bansil, Jianwei Sun, Katariina Pussi, and Erkki Lähderanta
Phys. Rev. B 101, 075115 – Published 12 February 2020
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  • INTRODUCTION
  • COMPUTATIONAL METHODS
  • RESULTS
  • SUMMARY AND CONCLUSIONS
  • ACKNOWLEDGMENTS
    • Supplemental Material
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    Abstract

    We discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized gradient approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. Our calculations also reveal the presence of a magnetic phase in strained α-Mn that has been reported previously in experiments. This new phase of strained α-Mn exhibits a noncollinear spin structure with large magnetic moments.

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    • Received 23 April 2019
    • Revised 7 November 2019
    • Accepted 24 January 2020

    DOI:https://doi.org/10.1103/PhysRevB.101.075115

    ©2020 American Physical Society

    Physics Subject Headings (PhySH)

    1. Research Areas
    Electronic structure
    1. Physical Systems
    Magnetic systemsTransition metals
    1. Techniques
    DFT+UDensity functional calculationsMeta-GGA
    Condensed Matter, Materials & Applied Physics

    Authors & Affiliations

    Aki Pulkkinen1,*, Bernardo Barbiellini1,2, Johannes Nokelainen1, Vladimir Sokolovskiy3,4, Danil Baigutlin1,3, Olga Miroshkina1,3, Mikhail Zagrebin3,5, Vasiliy Buchelnikov3,4, Christopher Lane2, Robert S. Markiewicz2, Arun Bansil2, Jianwei Sun6, Katariina Pussi1, and Erkki Lähderanta1

    • 1School of Engineering Science, LUT University, 53850 Lappeenranta, Finland
    • 2Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA
    • 3Faculty of Physics, Chelyabinsk State University, 454001 Chelyabinsk, Russia
    • 4National University of Science and Technology,“MISiS”, 119049 Moscow, Russia
    • 5National Research South Ural State University, 454080 Chelyabinsk, Russia
    • 6Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA

    • *aki.pulkkinen@lut.fi

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    Issue

    Vol. 101, Iss. 7 — 15 February 2020

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