Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage of
accumulation of experimental data from their growth and characterization as
well as a comprehensive understanding of their formation mechanism by the ab
initio modeling based on Synthetic Growth Concept. However, their electronic
and optical properties, on which most of their foreseen applications are
expected to depend, have not been investigated comprehensively. G0βW0β is
currently regarded as a gold-standard methodology with quasi-particle
corrections to calculate electronic properties of materials in general. It is
also the starting point for higher-order methods that study excitonic effects,
such as those based on the Bethe-Salpeter equation. One major drawback of
G0βW0β, however, is its computational cost, much higher than
density-functional theory (DFT). Therefore, in many applications, it is highly
desirable to answer the question of how well approaches based on DFT, such as
e. g. LDA, LDA-1/2, and mBJ, can approximately reproduce G0βW0β results with
respect to the electronic and optical properties. Thus, the purpose of the
present paper is to investigate how the DFT-based methodologies LDA, LDA-1/2,
and mBJ can be used as tools to approximate G0βW0β in studies of the
electronic and optical properties of scaled down models of core-shell InAlN
nanorods. For these systems, we observed that band gaps, density of states,
dielectric functions, refractive indexes, absorption and reflectance
coefficients are reasonably well described by LDA-1/2 and mBJ when compared to
G0βW0β, however, at a much more favorable computational cost.Comment: The following article has been submitted to The Journal of Chemical
Physics. After it is published, it will be found at
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