What is it about?
In summary, we have presented the results of Density Functional Theory (DFT) calculations to investigate the stability, structural, electronic, optical, and mechanical properties of ZrCl4. We managed to publish this paper start of the year!
Featured Image
Photo by Ibrahim Boran on Unsplash
Why is it important?
The bandstructure, optical spectra and elastic constants at non-local HSE03 level provide an accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “selected” exchange-correlation functionals. Meanwhile, the electronic bandstructure and its bandgap energy is corrected with this non-local functional. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed optical absorption, (both real and imaginary) dielectric constants, elastic moduli, etc.
Perspectives
The findings of this work would be beneficial to both theoretical and experimental research works to explore the future potential applications, especially in optoelectronics applications!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: A first principles insight on structural, electronic, optical and mechanical properties of ZrCl4, International Journal of Modern Physics B, January 2024, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217979224504332.
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