First-principles calculations to investigate structural, electrical, and optical properties of half Heusler alloy LiCrN

Kadhim, Ammar A.; Al-zyadi, Jabbar M. Khalaf; Nattiq, Maged A.

doi:10.1016/j.physleta.2022.128178

Cited by 7 publications

(1 citation statement)

References 56 publications

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“…The optical constants n and k are called refractive index and extinction coe cient, respectively. Calculating the real component of the refracted index n ( ) and the extinction coe cient k ( ) looks like this [24,25].…”

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confidence: 99%

Characteristics of bulk and monolayer VTe, including magnetic, phonon, and optical as affected by an electric field and biaxial strain

Jaafar

Al-zyadi

2023

Preprint

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The generalized gradient approximation of density functional theory was employed to evaluate the electrical, magnetic, and optical characteristics of the bulk and monolayer phases of the zinc-blende VTe compound. According to phonon calculations, this compound is dynamically stable. The compound displays half metallicity in the bulk phase when the lattice constant is at equilibrium at 8.54 Å, in addition to a gap in the energy of 1.19 eV in the spin-down channel. It maintains the half-metallic property once transitioning to the monolayer with an assumed energy gap of 0.36 eV at the equilibrium lattice constant of 12.1 Å. The half-metallic property can still be preserved for strong strains. The electric fields have a considerable influence on the monolayer and a remarkable outcome on the size of the energy gap. Moreover, the optical characteristics of the spin channels have semiconductor properties and can be used in optoelectronic devices. The outcomes demonstrate that this compound has potential for use in spintronic applications.

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confidence: 99%