Investigating effect of different Hubbard values on the electronic structure, magnetic and optical properties of Ru doped GaN

Ullah, Hamid (2021) Investigating effect of different Hubbard values on the electronic structure, magnetic and optical properties of Ru doped GaN. Computational Condensed Matter. ISSN 2352-2143

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Abstract

We performed GGA+U calculations on the Ru@GaN material for 6.25% and 12.5% Ru concentrations using Wien2k code. We have added Hubbard values 0, 2, 4, 6 eV to the GGA and electronic properties were corrected for U = 6 eV. We investigated various parametric quantities including bulk modulus, cohesive energies, lattice constants, formation energies, electronic and optical properties. The Ru 4d- and N 2p-states were responsible for tuning the electronic properties due to p-d hybridization. The effect of Ru doping introduces magnetism into the GaN. The optical absorption spectra were blue shifted while the dielectric constant and refractive index were increased with increasing Ru concentrations, implicating the potential applications of the Ru@GaN material for the UV optoelectronics and photonic applications.

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