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Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds

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Abstract

We present density functional theory calculations to study the interplay between magnetic and structural properties in Ni-Co-Mn-Sn. The relative stability of austenite (cubic) and martensite (tetragonal) phases depends critically on the magnetic interactions between Mn atoms. While the standard generalized gradient approximation (GGA) stabilizes the latter phase, correlation effects beyond GGA tend to suppress this effect. Mn atoms treated as magnetic impurities can explain our results, where a delicate balance between magnetic interactions mediated by Ni d and Sn p orbitals determines the equilibrium structure of the crystal. Finally, we discuss the role of Co doping in stabilizing ferromagnetic austenite phases.

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Authors and Affiliations

  1. Department of Physics, LUT University, FI-53851, Lappeenranta, Finland

    Bernardo Barbiellini, Aki Pulkkinen, Johannes Nokelainen, Katariina Pussi & Erkki Lähderanta

  2. Department of Physics, Northeastern University, Boston, MA, 02445, U.S.A.

    Bernardo Barbiellini

  3. Faculty of Physics, Chelyabinsk State University, 454001, Chelyabinsk, Russia

    Vasiliy Buchelnikov, Vladimir Sokolovskiy, Olga N. Miroshkina & Mikhail Zagrebin

  4. National University of Science and Technology “MISiS”, 119049, Moscow, Russia

    Vasiliy Buchelnikov, Vladimir Sokolovskiy & Mikhail Zagrebin

  5. National Research South Ural State University, 454080, Chelyabinsk, Russia

    Mikhail Zagrebin

  6. Department of Physics, Lomonosov Moscow State University, 119991, Moscow, Russia

    Alexander Granovsky

Authors
  1. Bernardo Barbiellini
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  2. Aki Pulkkinen
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  3. Johannes Nokelainen
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  4. Vasiliy Buchelnikov
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  5. Vladimir Sokolovskiy
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  6. Olga N. Miroshkina
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  7. Mikhail Zagrebin
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  8. Katariina Pussi
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  9. Erkki Lähderanta
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  10. Alexander Granovsky
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Barbiellini, B., Pulkkinen, A., Nokelainen, J. et al. Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds. MRS Advances 4, 441–446 (2019). https://doi.org/10.1557/adv.2019.134

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