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

Author

Listed:
  • Peter Entel
  • Mario Siewert
  • Markus Gruner
  • Heike Herper
  • Denis Comtesse
  • Raymundo Arróyave
  • Navedeep Singh
  • Anjana Talapatra
  • Vladimir Sokolovskiy
  • Vasiliy Buchelnikov
  • Franca Albertini
  • Lara Righi
  • Volodymyr Chernenko

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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Suggested Citation

  • Peter Entel & Mario Siewert & Markus Gruner & Heike Herper & Denis Comtesse & Raymundo Arróyave & Navedeep Singh & Anjana Talapatra & Vladimir Sokolovskiy & Vasiliy Buchelnikov & Franca Albertini & La, 2013. "Complex magnetic ordering as a driving mechanism of multifunctional properties of Heusler alloys from first principles," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 86(2), pages 1-11, February.
    • Handle: RePEc:spr:eurphb:v:86:y:2013:i:2:p:1-11:10.1140/epjb/e2012-30936-9
    DOI: 10.1140/epjb/e2012-30936-9
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