What is it about?
In summary, we have presented the results of non-local hybrid calculations to investigate the stability, structural, electronic, optical, and mechanical properties of B2O3. This work is inspired by one of my colleagues/staff during my visit in Southern University of Science and Technology (SUSTech). This work also marks 10 years of my research since graduating from Manchester in 2012.
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Why is it important?
The bandstructure, optical spectra and elastic constants at Heyd-Scuseria-Ernzerhof (HSE03) level provide very accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “non-local” exchange-correlation functionals. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed optical absorption, and (both real and imaginary) dielectric constants. This work also highlights and measures mechanical properties of the V2-VI3 alloy compound such as ductility, hardness, and stability of the material.
Perspectives
Our findings will contribute the understanding of fundamental interests in further investigations of complicated amorphous nanostructures.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Evaluation of the electronic, optical, elastic, mechanical, and vibrational properties of B2O3 using hybrid functional, Modern Physics Letters B, July 2022, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217984922501020.
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