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 CCl4 and CBr4.

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Why is it important?

The bandstructure, optical spectra and elastic constants at semi-local GGA 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 while simulation running with a total of 80 atoms. 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.


The findings of this work would be beneficial to both theoretical and experimental research works to explore more complicated nano-structure.

Dr Geoffrey Tse
Southern University of Science and Technology

Read the Original

This page is a summary of: The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach, AIP Advances, March 2024, American Institute of Physics,
DOI: 10.1063/5.0196334.
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