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First-Principles Study of Magnetism and Half-Metallic Properties for the Quaternary Heusler Alloys CoRhYZ (Y = Sc, Ti, Cr, and Mn; Z = Al, Si, and P)

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Abstract

A first-principles approach based on the density functional theory (DFT) was used to study the electronic structure and magnetism of CoRhYZ (Y = Sc, Ti, Cr, and Mn; Z = Al, Si, and P). The results showed that among these compounds CoRhCrSi CoRhMnSi, CoRhCrAl and CoRhTiAl were true half-metallic ferromagnets in the stable structure of Y I Half metallicity mainly originated from d–d and covalent hybridizations between transition metals. The total magnetic moment of the four half-metallic compounds follows the conventional Slater–Pauling rule: M tot = Z tot − 24 Half metallicity is quite robust against hydrostatic strain and CoRhCrSi, CoRhMnSi, CoRhTiAl, and CoRhCrAl compounds maintained the half-metallic character at ranges of 5.47–6.02, 5.56–6.02, 5.98–6.54, and 5.48–5.92 Å, respectively. Therefore, these compounds were ideal candidates for spintronic applications.

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  1. Department of Physics, Shahreza Branch, Islamic Azad University, Shahreza, Iran

    Kh. Jafari & F. Ahmadian

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  1. Kh. Jafari
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Jafari, K., Ahmadian, F. First-Principles Study of Magnetism and Half-Metallic Properties for the Quaternary Heusler Alloys CoRhYZ (Y = Sc, Ti, Cr, and Mn; Z = Al, Si, and P). J Supercond Nov Magn 30, 2655–2664 (2017). https://doi.org/10.1007/s10948-017-4080-y

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