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Electronic and Optical Properties of \(V-Doped\)  AlN Rock-salt Structure: A First-principles Study Within GGA and \(GGA+U\) Method

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Abstract

In this work, the electronic and optical properties of the \(Al_{0.75}V_{0.25}N\) compound in the rock-salt structure are investigated using the first-principles calculations based on spin density functional theory within the ultrasoft pseudopotential method. The exchange-correlation potential was treated with the \(GGA-PBE\) and \(GGA+U\) PBESol approaches where the Hubbard-U term has been employed to better describe the electronic and optical properties of the strongly correlated system \(Al_{0.75}V_{0.25}N\). The negative formation energy found and phonon dispersion calculations show that the \(Al_{0.75}V_{0.25}N\) compound is both dynamically and thermodynamically stable in the ground state. This ternary alloy is predicted with GGA to be ferromagnetic metal in nature with a magnetic moment of \(1.62~\mu _B\) and ferromagnetic semiconductor when including Hubbard-U corrections (\(GGA+U\)) with a magnetic moment of \(2~\mu _B\), so it is a diluted magnetic semiconductor. In addition, several optical properties such as dielectric function, absorption, and reflectivity have been analyzed. Obtained results suggest that \(Al_{0.75}V_{0.25}N\) is a potential candidate for the spintronic and applications in optoelectronic devices.

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  1. Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, Algeria

    Mourad Rougab & Ahmed Gueddouh

  2. Department of Science and Technology – Common Core, University Amar Telidji of Laghouat, Laghouat, Algeria

    Mourad Rougab & Ahmed Gueddouh

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Rougab, M., Gueddouh, A. Electronic and Optical Properties of \(V-Doped\)  AlN Rock-salt Structure: A First-principles Study Within GGA and \(GGA+U\) Method. J Supercond Nov Magn 35, 3661–3669 (2022). https://doi.org/10.1007/s10948-022-06423-1

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