Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II2–III–VI4 and I2–II–IV–VI4 (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)

Original Paper
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Abstract

The structural, electronic, and magnetic properties I–II2–III–VI4 and I2–II–IV–VI4 are investigated firstly by using the first-principles calculations. The investigation was done using the ab initio full-potential linearized augmented plane wave (FPLAPW) method where the exchange–correlation potential was calculated with the frame of GGA and GGA+U. The theoretically predicted lattice parameters for I–II2–III–VI4 and I2–II–IV–VI4 alloys are in good agreement with existing experimental measurements. The possibility of half-metallic ferromagnetism in I–II2–III–VI4 and I2–II–IV–VI4 (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te) was analyzed by electronic band structure and density of states calculations. We found that Cu2CoGeS4, Cu2FeGeS4, Cu2FeSnS4, and CuMn2InSe4 compounds exhibit a complete half-metallic characteristic with a total spin moment of 3.00, 4.00, 4.00, and 10.00 μ B and direct band gap of (Eg =  0.63 eV), (Eg =  0.90 eV), (Eg =  0.31 eV), and (Eg =  1.10 eV), respectively. These results may be of interest for spintronic applications.

Keywords

Quaternary diamond materials Magnetic properties Ab initio calculations Spintronic 

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© Springer Science+Business Media, LLC, part of Springer Nature 2017

Authors and Affiliations

  1. 1.Laboratory for Developing New Materials and their CharacterizationsUniversity of Setif 1SetifAlgeria

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