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 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. Our results are relevant for smart materials such as the shape-memory and magnetocaloric Mn-rich Heusler alloys because elemental Mn and the Mn-rich Heusler alloys present phase diagrams with common features.

Pulkkinen et al., Phys. Rev. B 101, 075115 (2020)

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Presenters

  • Bernardo Barbiellini

    • LUT University
    • Department of Physics, Lappeenranta University of Technology
    • Lappeenranta University of Technology
    • LUT U

Authors

  • Bernardo Barbiellini

    • LUT University
    • Department of Physics, Lappeenranta University of Technology
    • Lappeenranta University of Technology
    • LUT U

  • Aki Pulkkinen

    • LUT University
    • U. de Fribourg

  • Johannes Nokelainen

    • LUT University
    • Northeastern U

  • Vladimir V Sokolovskiy

    • Condensed Matter Physics Department, Chelyabinsk State University
    • Chelyabinsk State University

  • Danil Baigutlin

    • Chelyabinsk State University

  • Olga Miroshkina

    • Chelyabinsk State University

  • Mikhail Zagrebin

    • Chelyabinsk State University

  • Vasiliy D Buchelnikov

    • Condensed Matter Physics Department, Chelyabinsk State University
    • Chelyabinsk State University

  • Christopher Lane

    • LANL
    • Theoretical Division, Los Alamos National Laboratory
    • Theoretical Division/Center for Integrated Nanotechnology, Los Alamos National Laboratory
    • Los Alamos National Laboratory

  • Robert Markiewicz

    • Northeastern University
    • NU
    • Northeastern U

  • Arun Bansil

    • Department of Physics, Northeastern University
    • Northeastern University
    • NU
    • Department of Physics, Northeastern University, USA

  • Jianwei Sun

    • Tulane Univ
    • Physics, Tulane U.
    • Tulane
    • Department of Physics and Engineering Physics, Tulane University
    • Physics and Engineering Physics, Tulane University
    • Tulane University
    • Tulane U.

  • Katariina Pussi

    • LUT University
    • LUT U

  • Erkki Lähderanta

    • LUT University