Author

Iurii Timrov

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Preprint Sep 2026

Unraveling the electronic structure and the oxygen $K$-edge x-ray absorption near-edge structure spectrum of DyFeO$_3$

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 magnetoelectric phenomena. Understanding their electronic and spectroscopic properties from first principles requires an accurate description of the l...

G. Gebreyesus, Eric Macke, P. Delugas et al. · 0 citations

Preprint Sep 2026

Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Li$_x$CoO$_2$ ($x=0,1$)

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 errors, weak interlayer interactions, and a complex magnetic energy landscape. Here, we present a systematic investigation of the structural,...

Valentina Sanella, Cristiano Malica, A. Carta et al. · 0 citations