What is it about?
In summary, we have presented the results of non-local hybrid calculations to investigate the stability, structural, electronic, and optical properties of silver-based compound. This work is inspired by colleagues/staff in SUSTech, SIQSE and SIQA.
Featured Image
Photo by Hans Reniers on Unsplash
Why is it important?
The bandstructure, optical spectra and elastic constants at non-local HSE03 functional 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 “non-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 silver-nitrate compound such as stability of the material.
Perspectives
Our mechanical data (Poisson's Ratio) shows that AgNO3 could be suitable for electrodes, especially anodes, for metal-ion batteries.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Computational predictions of silver nitrate AgNO3 using HSE03: An ab initio investigation, International Journal of Modern Physics B, June 2023, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217979224502722.
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Contributors
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