Correlation effects on ground-state properties of ternary Heusler alloys: First-principles study

V. D. Buchelnikov, V. V. Sokolovskiy, O. N. Miroshkina, M. A. Zagrebin, J. Nokelainen, A. Pulkkinen, B. Barbiellini, and E. Lähderanta
Phys. Rev. B 99, 014426 – Published 22 January 2019
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  • INTRODUCTION
  • DETAILS OF CALCULATIONS
  • RESULTS AND DISCUSSION
  • CONCLUSIONS
  • ACKNOWLEDGMENTS
    • Supplemental Material
    References

    Abstract

    The strongly constrained and appropriately normed (SCAN) semilocal functional for exchange correlation is deployed to study the ground-state properties of ternary Heusler alloys transforming martensitically. The calculations are performed for ferromagnetic, ferrimagnetic, and antiferromagnetic phases. Comparisons between SCAN and generalized gradient approximation (GGA) are discussed. We find that SCAN yields smaller lattice parameters and higher magnetic moments compared to the GGA corresponding values for both austenite and martensite phases. Furthermore, in the case of ferromagnetic and nonmagnetic Heusler compounds, GGA and SCAN display similar trends in the total energy as a function of lattice constant and tetragonal ratio. However, for some ferrimagnetic Mn-rich Heusler compounds, different magnetic ground states are found within GGA and SCAN.

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    • Received 8 November 2018
    • Revised 28 December 2018

    DOI:https://doi.org/10.1103/PhysRevB.99.014426

    ©2019 American Physical Society

    Physics Subject Headings (PhySH)

    1. Research Areas
    Magnetism
    1. Physical Systems
    Heusler alloy
    1. Techniques
    Density functional theory
    Condensed Matter, Materials & Applied Physics

    Authors & Affiliations

    V. D. Buchelnikov1,2, V. V. Sokolovskiy1,2, O. N. Miroshkina1, M. A. Zagrebin1,2,3, J. Nokelainen4, A. Pulkkinen4, B. Barbiellini4,5, and E. Lähderanta4

    • 1Faculty of Physics, Chelyabinsk State University, 454001 Chelyabinsk, Russia
    • 2National University of Science and Technology “MISiS”, 119049 Moscow, Russia
    • 3National Research South Ural State University, 454080 Chelyabinsk, Russia
    • 4Lappeenranta University of Technology, FI-53851 Lappeenranta, Finland
    • 5Department of Physics, Northeastern University, Massachusetts 02115 Boston, USA

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    Issue

    Vol. 99, Iss. 1 — 1 January 2019

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