TB-mBJ calculation of structural, electronic and optical properties of two monovalent iodates AIO3 (A=Tl, α-Rb)

Add time:08/03/2019    Source:sciencedirect.com

The Tran and Blaha modified Becke-Johnson potential TB-mBJ embedded in the WIEN2K code are used to calculate structural, electronic and linear optical properties of two isostructural iodates: TlIO3 and α-RbIO3. We have found that the computed structural properties are in good agreement with the experimental ones within a range error of [1.26–3.36%]. The investigated systems have indirect band gap of 3.32 eV and direct band gap of 3.82 eV respectively showing up their transparency within a considerable range of light. We also pointed out the ionic-covalent double character of Tl–O and Rb–O bonds. From linear optical considerations, we found that α-RbIO3 is a better functional material than TlIO3.

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