Publications by authors named "Ava Dean"
Article Synopsis
- Core loss spectroscopies offer detailed insights into redox processes in Li-ion battery cathodes, necessitating precise interpretation of their spectral features, particularly the oxygen K-edge spectra of lithium transition-metal oxides (LiMO).
- Using density-functional theory (DFT), three exchange-correlation functionals were applied to simulate the spectra, with rSCAN showing a better alignment with experimental data compared to PBE and PBE +, especially for energies near the main edge.
- The study demonstrates that DFT can effectively link experimental spectroscopic signatures to theoretical models, revealing the impact of structural distortions, chemical composition, and magnetism on the differentiation of materials with similar structures and magnetic states.
