What is it about?
We have presented the results of Density Functional Theory (DFT) calculations to investigate the stability, structural, electronic, optical, mechanical, and vibrational properties of earth minerals. This is the first article I have published myself in AIP publishing in 2025.
Featured Image
Photo by Seval Torun on Unsplash
Why is it important?
The band structure, optical spectra and elastic constants at non-local HSE03 level provide an accurate estimate on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “selected” exchange-correlation functionals. Meanwhile, the electronic band structure and its bandgap energy are 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 applications!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid, AIP Advances, April 2025, American Institute of Physics,
DOI: 10.1063/5.0258963.
You can read the full text:
Contributors
The following have contributed to this page
