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 Te2W. This work is inspired by one of my colleagues who pursuits his/her PhD back in Manchester.
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Why is it important?
The bandstructure, optical spectra and elastic constants at (Perdew-Burke-Ernzerhof-Generalized-Gradient-Approximations) PBE-GGA level provide reasonably accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “pure” exchange-correlation functionals. Meanwhile, the electronic bandstructure and its bandgap energy is corrected with non-local HSE03. 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, and phonon dispersion.
Perspectives
The findings of this work would be beneficial to both theoretical and experimental research works to explore the future potential applications, especially in mechanical and aerospace engineering.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: The structural, electronic, optical, mechanical and vibrational properties of Te2W with HSE03 functional, Modern Physics Letters B, August 2023, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s021798492350224x.
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