Coulomb correlation in noncollinear antiferromagnetic α-Mn

ORAL

Abstract

We discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the 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 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 is found to exhibit a noncollinear spin structure with large magnetic moments.

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Presenters

  • Aki Pulkkinen

    • LUT University

Authors

  • Aki Pulkkinen

    • LUT University

  • Bernardo Barbiellini

    • LUT University and Northeastern University
    • LUT & Northeastern Universities

  • Johannes Samuli Nokelainen

    • LUT University

  • Vladimir Sokolovskiy

    • Chelyabinsk State University

  • Danil Baigutlin

    • Chelyabinsk State University

  • Olga Miroshkina

    • Chelyabinsk State University

  • Mikhail Zagrebin

    • Chelyabinsk State University

  • Vasiliy Buchelnikov

    • Chelyabinsk State University

  • Christopher Lane

    • Northeastern University
    • Physics, Northeastern University
    • Los Alamos National Laboratory

  • Robert Markiewicz

    • Northeastern University

  • Arun Bansil

    • Northeastern University
    • Physics, Northeastern University

  • Jianwei Sun

    • Tulane Univ
    • Tulane University
    • Physics and Engineering Physics, Tulane University

  • Katariina Pussi

    • LUT University

  • Erkki Lahderanta

    • LUT University