Iurii Timrov

activity

20242026

most citedFirst-principles Hubbard parameters with automated and reproducible workflows

9 citations · 14 across the 3 of their papers we have counts for

collaborators

6 papers

cond-mat.mtrl-sci2026

Unraveling the electronic structure and the oxygen $K$ -edge x-ray absorption near-edge structure spectrum of DyFeO $_{3}$

G. Gebreyesus, Eric Macke, Pietro Delugas +5

Rare-earth orthoferrites such as DyFeO $_{3}$ exhibit a rich interplay between localized rare-earth and transition-metal moments, giving rise to complex magnetic phases and magnetoele…

cond-mat.mtrl-sci2026

Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Li $_{x}$ CoO $_{2}$ ( $x = 0, 1$ )

Valentina Sanella, Cristiano Malica, Alberto Carta +4

Li $_{x}$ CoO $_{2}$ is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction er…

cond-mat.mtrl-sci2025

Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-based approach

Wooil Yang, Iurii Timrov, Francesco Aquilante +1

Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+ $U$ + $V$ ) is widely used to predict properties of transition-metal and rare-earth compounds, b…

cond-mat.mtrl-sci2025★ 1 cited

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 $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from lo…

cond-mat.mtrl-sci2025★ 9 cited

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 $U$ and $V$ parameters from first-principles. By leveraging density-functional…

cond-mat.mtrl-sci2024★ 4 cited

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…