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Complex magnetic ordering as a driving mechanism of multifunctional properties of Heusler alloys from first principles

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Abstract

First-principles calculations are used to study the structural, electronic and magnetic properties of (Pd, Pt)-Mn-Ni-(Ga, In, Sn, Sb) alloys, which display multifunctional properties like the magnetic shape-memory, magnetocaloric and exchange bias effect. The ab initio calculations give a basic understanding of the underlying physics which is associated with the complex magnetic behavior arising from competing ferro- and antiferromagnetic interactions with increasing number of Mn excess atoms in the unit cell. This information allows to optimize, for example, the magnetocaloric effect by using the strong influence of compositional changes on the magnetic interactions. Thermodynamic properties can be calculated by using the ab initio magnetic exchange parameters in finite-temperature Monte Carlo simulations. We present guidelines of how to improve the functional properties. For Pt-Ni-Mn-Ga alloys, a shape memory effect with 14% strain can be achieved in an external magnetic field.

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Authors and Affiliations

  1. Faculty of Physics and CENIDE, University of Duisburg-Essen, 47048, Duisburg, Germany

    Peter Entel, Mario Siewert, Markus E. Gruner, Heike C. Herper & Denis Comtesse

  2. Department of Mechanical Engineering, Texas A&M University, College Station, 77843, Texas, USA

    Raymundo Arróyave, Navedeep Singh & Anjana Talapatra

  3. National University of Science and Technology ‘MISIS’, 119049, Moscow, Russia

    Vladimir V. Sokolovskiy

  4. Condensed Matter Physics Department, Chelyabinsk State University, 454001, Chelyabinsk, Russia

    Vladimir V. Sokolovskiy & Vasiliy D. Buchelnikov

  5. IMEM Department of Magnetic Materials, CNR, Parco delle Scienze 37/a, 43010, Parma, Italy

    Franca Albertini

  6. Dipartimento Chimica GIAF, Università di Parma, 43124, Parma, Italy

    Lara Righi

  7. Universidad del Pais Vasco, Departamento de Electricidad y Electronica, P.O. Box 644, 48080, Bilbao, Spain

    Volodymyr A. Chernenko

  8. Ikerbasque, Basque Foundation for Science, 48011, Bilbao, Spain

    Volodymyr A. Chernenko

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  1. Peter Entel
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  2. Mario Siewert
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  3. Markus E. Gruner
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  9. Vladimir V. Sokolovskiy
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Correspondence to Peter Entel.

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Entel, P., Siewert, M., Gruner, M.E. et al. Complex magnetic ordering as a driving mechanism of multifunctional properties of Heusler alloys from first principles. Eur. Phys. J. B 86, 65 (2013). https://doi.org/10.1140/epjb/e2012-30936-9

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