The structural, mechanical, electronic, magnetic, and half-metallic properties of quaternary Heusler compound CoCrScSn are studied using the GGA and GGA + U method based on first-principles calculations. It is found that Type-I structure of CoCrScSn compound is the most stable, and its ground state is ferromagnetic. At the equilibrium lattice constant, the electronic structures obtained by GGA and GGA + U methods indicate that CoCrScSn compound have typical half-metal character. The results of elastic constants and half-metallic robustness show that the mechanical stability and half-metallicity of CoCrScSn can be well-maintained in the range of 6.2–6.9 Å under GGA and 5.7–6.4 Å under GGA + U, respectively. When CoCrScSn compound exhibits half-metallic properties, the total magnetic moment per molecular unit is 4.0 μB, which is in good agreement with the Slater-Pauling rule, and Cr atoms are the main source of molecular magnetic moment. All the aforementioned results indicate that quaternary Heusler compound CoCrScSn would be an ideal candidate in spintronics.
CITATION STYLE
Zhang, C., Huang, H., Wu, C., Zhu, Z., He, Z., & Liu, G. (2020). GGA and GGA Plus U Study of Half-Metallic Quaternary Heusler Compound CoCrScSn. Frontiers in Physics, 8. https://doi.org/10.3389/fphy.2020.00232
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