3 papers
cond-mat.str-el2026
Parameterizing DFT+U+V from Hybrid Functionals: A Wannier-Function-Based Approach for Strongly Correlated Materials
Dmitry M. Korotin, Anna A. Anisimova, Vladimir I. Anisimov
We present an approach to parameterize DFT++ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis fo…
cond-mat.str-el2024
Crystal structure evolution induced by the Jahn-Teller effect in mixed-valence silver fluoride AgF
Dmitry M. Korotin, Dmitry Y. Novoselov, Yaroslav M. Plotnikov +1
The silver fluoride AgF consists structurally of square-planar units formed by four fluoride ions coordinated to a central silver ion, which possesses a partially filled $d…
cond-mat.str-el2021
Itinerant magnetism of chromium under pressure: a DFT+DMFT study
A. S. Belozerov, A. A. Katanin, V. I. Anisimov
We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field the…