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Open AccessArticle

The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study

1
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300350, China
2
Institute of Materials Science, Technische Universtät Darmstadt, 64287 Darmstadt, Germany
*
Author to whom correspondence should be addressed.
Appl. Sci. 2018, 8(12), 2370; https://doi.org/10.3390/app8122370
Received: 25 October 2018 / Revised: 15 November 2018 / Accepted: 16 November 2018 / Published: 23 November 2018
(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)
By using the first-principles method, the electronic structures and magnetism of equiatomic quaternary Heusler alloys FeRhCrSi and FePdCrSi were calculated. The results show that both FeRhCrSi and FePdCrSi compounds are ferrimagnets. Both compounds are half-metals and their half-metallicity can be maintained in a wide range of variation of the lattice constant under hydrostatic strain and c/a ratio range under tetragonal distortion, implying that they have low sensitivity to external interference. Furthermore, the total magnetic moments are integers, which are typical characteristics of half-metals. The calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. Furthermore, the value of the elastic constants and the various moduli indicate the mechanical stability of these two alloys. Thus, FeRhCrSi and FePdCrSi are likely to be synthesized in the experiment. View Full-Text
Keywords: first-principles method; half-metallicity; equiatomic quaternary Heusler compounds first-principles method; half-metallicity; equiatomic quaternary Heusler compounds
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Feng, L.; Ma, J.; Yang, Y.; Lin, T.; Wang, L. The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study. Appl. Sci. 2018, 8, 2370.

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