9 citations · 14 across the 3 of their papers we have counts for
5 papers · 1 filter
Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode LiCoO ()
Valentina Sanella, Cristiano Malica, Alberto Carta +4
LiCoO is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction er…
Comparing Hubbard parameters from linear-response theory and Hartree-Fock-based approach
Wooil Yang, Iurii Timrov, Francesco Aquilante +1
Density-functional theory with on-site and inter-site Hubbard corrections (DFT++) is a powerful and accurate method for predicting various properties of transition-me…
Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
Kinga Warda, Eric Macke, Iurii Timrov +2
Accurately modeling compounds with partially filled and shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from lo…
First-principles Hubbard parameters with automated and reproducible workflows
Lorenzo Bastonero, Cristiano Malica, Eric Macke +4
We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard and parameters from first-principles. By leveraging density-functional…
Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
Simon Gramatte, Xing Wang, Michael Alejandro Hernández Bertrán +8
Probing the local structure and chemistry of wide-bandgap amorphous oxide thin films remains challenging due to the limitations of lab-based spectroscopy. This work integrates X-ra…