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Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage ofaccumulation of experimental data from their growth and characterization aswell as a comprehensive understanding of their formation mechanism by the abinitio modeling based on Synthetic Growth Concept. However, their electronicand optical properties, on which most of their foreseen applications areexpected to depend, have not been investigated comprehensively. $G_0W_0$ iscurrently regarded as a gold-standard methodology with quasi-particlecorrections to calculate electronic properties of materials in general. It isalso the starting point for higher-order methods that study excitonic effects,such as those based on the Bethe-Salpeter equation. One major drawback of$G_0W_0$, however, is its computational cost, much higher thandensity-functional theory (DFT). Therefore, in many applications, it is highlydesirable to answer the question of how well approaches based on DFT, such ase. g. LDA, LDA-1/2, and mBJ, can approximately reproduce $G_0W_0$ results withrespect to the electronic and optical properties. Thus, the purpose of thepresent paper is to investigate how the DFT-based methodologies LDA, LDA-1/2,and mBJ can be used as tools to approximate $G_0W_0$ in studies of theelectronic and optical properties of scaled down models of core-shell InAlNnanorods. For these systems, we observed that band gaps, density of states,dielectric functions, refractive indexes, absorption and reflectancecoefficients are reasonably well described by LDA-1/2 and mBJ when compared to$G_0W_0$, however, at a much more favorable computational cost.

Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ and $G_0W_0$ methods