First-principles study of mechanical, exchange interactions and the robustness in Co2MnSi full Heusler compounds
Introduction
Heusler alloys are well-positioned in the electronic field; this is both acknowledged by technological sources, and indicated by the fact that many studies have been conducted on the subject. When a particular Heusler feature is introduced, it will have a competitive advantage in terms of cost, quality and innovation once the feature is ready for use. They are known by their ternary systems with general configuration X2YZ where X and Y are transition metals and Z an item spotted in the (III–V) columns. There is a rising interest in using Heusler alloys for many applications, especially in the spintronic field [1], [2], [3], [4], [5], [6], [7], [8]. Heuslers present in their great majority, an important property which is the half-metallicity and magnetization, particularly the ferromagnetic; what earned them the designation of half-metallic ferromagnets abbreviated in (HMFs) [9], [10], [11], [12]. It should be pointed out that further investigations have shown that Co2MnSi alloy of L21 structure supports a Curie temperature higher than 985 K [13], [14], [15] with a magnetic moment of about 5 μB per unit cell. The Heusler compounds based on cobalt have been studied theoretically by the First-principles method. This study indicated that most of them have a half-metallic behavior [16], [17], [18], [19], [20], [21]. Among the Heusler systems, Co2MnSi compound has been widely used in the manufacture of thin films of various groups [22], [23], [24], [25], [26]. This compound is considered to be an ideal local moment system [27], [28], also the total magnetic moment of the system follows the Slater-Pauling principle [29], [30], [31].
Section snippets
Computational details
This article presents calculations of structural, mechanical, electronic and magnetic properties by using the FP-LMTO within the GGA and GGA+U method and shows, in the same time, the undeniable effectiveness of this method which has proven its success in giving results in very good agreement with other works. The power of this method is justified by the precision of the calculations it presents [32], [33]. The space targeted by this method is divided into two areas which are the interstitial
Structural properties
It is known that the Heusler alloys are ternary systems of stoichiometric composition represented by the general formula X2YZ in the L21 phase for (Fm space group, #225). In this configuration, the X atoms have magnetic transition metal positioning in (¼ ¼ ¼) and (¾ ¾ ¾) in the general previsions of Wyckoff. While Y and Z are transition metals and III–V group elements occupying the positions (½ ½ ½) and (0 0 0) respectively [38], [39]. Fig. 1 gives a representation of this configuration.
Our
Conclusion
In summary, the first-principles study of the structural, mechanical, electronic and magnetic properties in Co based Heusler compound Co2MnSi is presented. The lattice parameter, elastic constants and their related parameters were also evaluated. GGA+U method is used to describe more accurately the electronic properties of these systems. The band structure calculations reveal the obvious half-metallicity. Our calculated total magnetic moment is very close to 5 µB and is in very good agreement
Acknowledgments
We kindly acknowledge Mohammad I.A. AbuHamdieh Palestine Polytechnic University (PPU), G. Vergoten Lille France for their help.
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Mechanical properties of Heusler alloys
2019, HeliyonCitation Excerpt :It is important to note that Pugh [93] specifically identifies that this relationship is not indented to predict ductility, but rather malleability. The common criteria above which ductile behavior is predicted is 1.75 [3, 14, 15, 16, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 35, 37, 39, 42, 44, 47, 49]. Fig. 18 shows calculated values for Pugh's criteria from DFT simulations organized by magnetic moment.