4 papers
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…
Beyond Germanides: Anomalous Hall Effect in the Silicide LaMn2Si2
S. V. Streltsov, D. M. Korotin
By combining symmetry analysis and direct density functional calculations including the spin-orbit coupling, we demonstrate that anomalous Hall effect can be observed in not only g…
Charge Ordering and Magnetic Exchange in the Ladder-Type Compound NHVO
Dm. M. Korotin
The low-temperature electronic and magnetic properties of NHVO, an isoelectronic analog of the spin-ladder compound -NaVO, are investigated using DFT+ c…
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…