Novel Graphene-like Co₂VAl (111): Case Study on Magnetoelectronic and Optical Properties by First-Principles Calculations

Abstract

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.

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

“…Graphene is a 2D hexagonal carbon sheet [1]; its zero gap, Dirac-shaped energy levels along Γ paths and also the high electron transfer rate made it a suitable material for electronic conduction and mechanical strength [2]. Because of some restrictions as zero gap, the scientists' attention has been attracted to graphene-like structures [3,4] so that in the last few years, by reducing the graphite thickness, achievement of monolayer and multi-layer graphene sheets has been possible [5,6]. Accordingly, the ability to develop its applied capacities has been provided such as chemical sensors [7,8], nano-electronics [9] and hydrogen storage systems [10].…”

Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

“…They are a good candidate in various applications, such as gas sensors [7][8][9][10], biosensors [11,12], magnetic [13] and optoelectronic devices [14].…”

Mechanical And Thermodynamic Stabilities, Half-Metallic Property of Co2CrAl Heuslerene: A DFT Study

“…The physical properties of the ground state of bulk and heuslerene of the Co 2 CrAl compound were studied based on density functional theory (DFT) by full potential linearized augmented plane waves (FP-LAPW) [46,47]. Then, the effects of exchange-correlation potential on the calculations of electronic properties in the Wien2K [65] code were investigated by GGA [48], GGA+U [49][50], and GGA+U+mBJ [51,52] approximations. The spin polarization calculations were also considered and the Hubbard potential (U) values applied to the Co and Cr atoms were about 0.235Ry and 0.182Ry respectively.…”