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Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 8, pp 2449–2458 | Cite as

First-Principles Investigation of Ferromagnetic, Thermodynamic, Elastic, and Half-Metallic Behavior of ReCrTe and RuCrTe Half-Heusler Alloys

  • Tayeb Djaafri
  • Aek Djaafri
  • Fatiha Saadaoui
Original Paper
  • 94 Downloads

Abstract

Calculations are realized within the full-potential linearized augmented plane wave (FP-LAPW) computational approach with the generalized gradient approximation (GGA) for the exchange-correlation potential. In this work, we present investigation of structural, electronic, ferromagnetic, elastic, and thermodynamic properties and half-metallic behavior of ReCrTe and RuCrTe compounds. Analysis of band structures and densities of states show the half-metallic ferromagnetic behavior of these compounds. The values of total magnetic moments µtot are 1 µB per unit cell for ReCrTe and 3 µB per unit cell for RuCrTe. The contribution of Cr is the most important. The calculated values of a total magnetic moment nicely follow the rule µtot = Z t− 18. The study of the impacts of strains on the magnetic moment reveals that the two compounds are stable ferromagnetic compounds. RuCrTe compound preserves the half-metallic behavior when the unit cell volume is changed in the range of [ − 4%, 4%], whereas, weak strain destroys the half metallic nature for ReCrTe compound. Using the quasi-harmonic Debye model, the effects of pressure P and temperature T on thermal expansion coefficient, Debye temperature, heat capacity and Grüneisen parameter for these two compounds are investigated for the first time. The study of the elastic constants shows that ReCrTe and RuCrTe are mechanically stable. RuCrTe is stiffer than ReCrTe compounds. The obtained values of Pugh’s ratio B/G and Cauchy pressure (C 12C 44) reveal that ReCrTe and RuCrTe are brittle. The study of the electron charge density and Poisson’s ratio proves that the ionic character dominates the atomic bonding for the two compounds.

Keywords

Magnetism Half-Heusler Half-metal Elasticity Thermodynamic properties 

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© Springer Science+Business Media, LLC, part of Springer Nature 2017

Authors and Affiliations

  1. 1.Physics Department, Faculty of SciencesDr. Moulay Tahar UniversitySaidaAlgeria
  2. 2.Laboratoire des Etudes Physico-ChimiquesDr. Moulay Tahar UniversitySaidaAlgeria

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