What is it about?
In summary, we have presented the results of Density Functional Theory (DFT) calculations to investigate the structural, electronic, and vibrational properties of PbO2. We managed to publish this paper at the start of the year 2025!
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Photo by Shavonne Yu on Unsplash
Why is it important?
The bandstructure and phonon dispersion at non-local HSE03 level provide an accurate estimate on the nature and the value of the DFT lattice constants, main bandgap and density of states in “selected” exchange-correlation functionals. Meanwhile, the electronic bandstructure and its bandgap energy is corrected with this non-local functional. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed, such as stability.
Perspectives
The findings of this work would be beneficial to both theoretical and experimental research works to explore the future potential applications!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: The structural, electronic, and vibrational properties of PbO2 using the density functional theory, Materials Letters, March 2025, Elsevier,
DOI: 10.1016/j.matlet.2025.138385.
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