39 citations · 83 across the 7 of their papers we have counts for
7 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…
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…
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…
Correlation effects and phonon modes softening with doping in Ba1-xKxBiO3
Dm. M. Korotin, D. Novoselov, V. I. Anisimov
Monoclinic crystal structure of the undoped BaBiO3 can be described as a cubic perovskite distorted by a frozen breathing and tilting phonon modes of BiO6 octahedra. The phonon mod…
Electronic correlations and crystal structure distortions in BaBiO3
Dm. Korotin, V. Kukolev, A. V. Kozhevnikov +2
BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge orde…
Electronic structure and magnetic state of transuranium metals under pressure
A. V. Lukoyanov, A. O. Shorikov, V. B. Bystrushkin +7
Electronic structure of bcc Np, fcc Pu, Am, and Cm pure metals under pressure has been investigated employing the LDA+U method with spin-orbit coupling (LDA+U+SO). Magnetic state o…
Role of Coulomb correlation on magnetic and transport properties of doped manganites: La0.5Sr0.5MnO3 and LaSr2Mn2O7
JE Medvedeva, VI Anisimov, ON Mryasov +1
Results of LSDA and LSDA+U calculations of the electronic structure and magnetic configurations of the 50% hole-doped pseudocubic perovskite La0.5Sr0.5MnO3 and double layered LaSr2…