What is it about?
In summary, we have presented the results of semi-local GGA calculations to investigate the stability, structural, electronic, and optical properties of titanium-based compound. This work is inspired by colleagues/staff in SUSTech, SIQSE and SIQA.
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Photo by Vedrana Filipović on Unsplash
Why is it important?
The bandstructure, optical spectra and elastic constants at traditional generalized-gradient-approximation (GGA) level provide relatively accurate estimates on the nature and the value of the main bandgap, density of states (PDOS), dielectric function, mechanical moduli, and other properties in “semi-local” exchange-correlation functionals. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed structural, optical, elastic, and electronic properties. This work also highlights and measures phonon properties of the Titanium-Sulphur compound such as stability of the material.
Perspectives
Our findings will contribute the understanding of fundamental interests in further investigations of other possible combinations of Ti-VI compounds.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: First principle calculations: The electronic, optical, mechanical, and vibrational properties of TiS3, International Journal of Modern Physics B, April 2023, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217979224501455.
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