Theoretical Investigation of Structural, Electronic, Magnetic, and Mechanical Properties of Quaternary Heusler Alloys CoVTiX (X = As, Si)
- University of M’Sila, Laboratory of Physics and Chemistry of Materials (Algeria)
- University of Arkansas, Physics Department (United States)
The structural, electronic, magnetic, and mechanical properties of CoVTiAs and CoVTiSi quaternary Heusler alloys are studied using the full-potential linearized augmented plane-wave (FP-LAPW) method in the framework of the density functional theory (DFT). The generalized gradient approximation (GGA) is chosen for the exchange-correlation energy, whereas the modified Becke-Johnson (mBJ) formalism is applied for the electronic properties. Both CoVTiAs and CoVTiSi are stable in the type 2 (FM) structure. The mechanical properties of CoVTiX (X = As, Si) are predicted from the calculated elastic constants. Results identify that these compounds are mechanically stable. Our results with the mBJ approximation predict that CoVTiAs and CoVTiSi alloys are half-metallic ferromagnets with band gaps of 0.450 and 0.424 eV, respectively.
- OSTI ID:
- 22773662
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 11; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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