APS Logo

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)

–

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