A Critical Study of Phase Stability and Electronic, Magnetic, and Elastic Properties in the Inverse Heusler Cr 2 MnSi Al
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ORIGINAL PAPER
A Critical Study of Phase Stability and Electronic, Magnetic, and Elastic Properties in the Inverse Heusler Cr2MnSi Alloy: a First-Principles Calculations A. Akriche 1,2 & M. A. Bezzerrouk 1 & R. Naceur 1 & B. Kharroubi 1,3 & M. Bousmaha 1 Received: 3 May 2020 / Accepted: 26 May 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Ab initio calculations were systematically investigated for nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) states of new full-Heusler alloy Cr2MnSi in Hg2CuTi and Cu2MnAl-type structures. The calculations are based on the density functional theory, with the full potential linear muffin-tin orbital (FP-LMTO) method. The results show that the ferromagnetic Hg2CuTi prototype structure is the most stable. The optimized lattice parameter is found to be 5.643 Å, with the total magnetic moment 0.30 μB. The electronic band structure calculations revealed that Cr2MnSi exhibits a metallic ferromagnet behavior. Using the Mehl method, we have also calculated the elastic constants and their related parameters such as Poisson’s ratio, Young modulus, Zener anisotropy, shear modulus, Kleinman parameter ξ, Lamé constants (λ, μ), Cauchy pressure Pc, microhardness parameter, and the melting temperature Tm. Our calculation validates the conditions of mechanical stability in the cubic crystal. The estimation of the Curie temperature shows that the Cr2MnSi compound is a good candidate for the spintronic application. Keywords FP-LMTO . Ferromagnetic . Elastic constants . Curie temperature . Magnetic moment
1 Introduction Heusler alloys are known for more than 115 years. They bear the name of Friedrich Heusler, who discovered in 1903 that Cu2MnAl was a ferromagnetic material [1]. Today, three classes of materials are called Heusler alloys: The half-Heusler alloys with general formula XYZ, the full-Heusler alloys, and the inverse Heusler with X2YZ. Where X and Y are transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, etc.) and Z is III, IV, or V group elements (Si, Ge, Sn, Al, Ga, In, AS, In, etc.). Recently, Heusler alloys have attracted considerable
* A. Akriche [email protected] 1
Research Laboratory of Industrial Technologies, Faculty of Applied Sciences, University of Tiaret, Tiaret, Algeria
2
Université Kasdi Merbah, Route de Ghardaia, 30 000 Ouargla, Algeria
3
Laboratoire des Materiaux LABMAT ENPO, Ecole Nationale Polytechnique d’Oran Maurice Audin, Route d’Es-Sénia, El M’Naouer, 31000 Oran, Algeria
experimental and theoretical interest due to the unique property that they exhibit a half-metallic behavior. The halfmetallicity was first predicted by de Groot [2] when studying the band structure of a half-Heusler alloy NiMnSb. Then, the half-metallic ferromagnets have become one of the most studied classes of materials. The existence of a gap in the minority spin band structure leads to 100% spin polarization of the electron states at the Fermi level and makes these systems attractive for applications in the emerging field of spintr
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