What is it about?
In summary, we have presented the results of non-local hybrid calculations to investigate the stability, structural, electronic, and optical properties of copper-related compound. This work is inspired by colleagues/staff in Southern University of Science and Technology (SUSTech), SIQSE and SIQA.
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Photo by Shavonne Yu on Unsplash
Why is it important?
The bandstructure, optical spectra and elastic constants at Heyd-Scuseria-Ernzerhof (HSE03) level provide relatively accurate estimates on the nature and the value of the main bandgap, density of states (PDOS), dielectric function, mechanical moduli, and other properties in “non-local” exchange-correlation functionals. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed structural, optical, and electronic properties. This work also highlights and measures phonon properties of the Cu-VII alloy compound such as stability of the material (using semi-local GGA calculations).
Perspectives
Our findings will contribute the understanding of fundamental interests in further investigations of other complicated nanostructures on CuI.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Investigation of the electronic, optical, elastic, mechanical and vibrational properties of CuI using HSE03, Modern Physics Letters B, April 2023, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217984923500379.
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