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- Title
First-Principles Prediction of Electronic, Magnetic, and Optical Properties of CoMnAs Full-Heusler Half-Metallic Compound.
- Authors
Bakhshayeshi, A.; Sarmazdeh, M.; Mendi, R.; Boochani, A.
- Abstract
Electronic, magnetic, and optical properties of CoMnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW) method and generalized gradient approximation plus U (GGA + U). The results are compared with various properties of CoMn Z ( Z = Si, Ge, Al, Ga, Sn) full-Heusler compounds. The results of our calculations show that CoMnAs is a half-metallic ferromagnetic compound with 100% spin polarization at the Fermi level. The total magnetic moment and half-metallic gap of CoMnAs compound are found to be 6.00 μ and 0.43 eV, respectively. It is also predicted that the spin-wave stiffness constant and Curie temperature of CoMnAs compound are about 3.99 meV nm and 1109 K, respectively. The optical results show that the dominant behavior, at energy below 2 eV, is due to interactions of free electrons in the system. Interband optical transitions have been calculated based on the imaginary part of the dielectric function and analysis of critical points in the second energy derivative of the dielectric function. The results show that there is more than one plasmon energy for CoMnAs compound, with the highest occurring at 25 eV. Also, the refractive index variations and optical reflectivity for radiation at normal incidence are calculated for CoMnAs. Because of its high magnetic moment, high Curie temperature, and 100% spin polarization at the Fermi level as well as its optical properties, CoMnAs is a good candidate for use in spintronic components and magnetooptical devices.
- Subjects
COBALT compounds; MAGNETIC properties of transition metal compounds; METALLIC composites; OPTICAL properties of metals; MAGNETIC properties of Heusler alloys; ELECTRIC properties of metals; SPIN polarization
- Publication
Journal of Electronic Materials, 2017, Vol 46, Issue 4, p2196
- ISSN
0361-5235
- Publication type
Article
- DOI
10.1007/s11664-016-5158-1