The
electronic, magnetic, and optical properties of the Co2VAl (111) graphene-like (GL) monolayer as well as the (101)
and (011) terminations have been calculated on the basis of the density
functional theory (DFT) and FP-LAPW+lo method. The GL (111) Co2VAl has been grown in the (111)-crystallographic direction,
leading to various and interesting physical properties compared to
those of their considered directions. The films grown in the (101)
and (011) directions have shown metallic behavior with low spin-polarization
at the Fermi level, while the GL case has shown a perfect half-metallic
behavior with an integer amount of magnetic moment (1.00 μB) and 0.5 eV spin-flip gap. Thus, it can be a good candidate
for spintronic applications. Although all of these thin films behave
similarly in the ultraviolet region, the GL case appears to be different
in the infrared and visible regions. The main plasmonic energies occur
in the 12–13.8 eV energy range in the parallel (xx) and perpendicular (zz) directions. Our results
show that the incident light cannot propagate in the visible region
for all the considered monolayers.
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