102 citations · 199 across the 7 of their papers we have counts for
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Paraorbital ground state of trivalent Ni ion in LiNiO from DFT+DMFT calculations
Dm. M. Korotin, D. Novoselov, V. I. Anisimov
In LiNiO Ni ion has configuration in cubic crystal field with one electron on double degenerate orbitals, and such ion is considered to be Jahn-Teller (JT) a…
Correlations induced orbital ordering and cooperative Jahn-Teller distortion in the paramagnetic insulator KCrF
D. Novoselov, Dm. M. Korotin, V. I. Anisimov
We investigate the origin of the orbital ordering in the paramagnetic phase of KCrF. All previous studies described structural parameters of the paramagnetic phase using a magn…
Quantum states entanglement in hemoglobin molecule active center
D. Novoselov, Dm. M. Korotin, V. I. Anisimov
An ab initio study of the electronic and spin configuration for the iron ion in the active center of the human hemoglobin molecule is presented. It is well known that the iron ion,…
Hellmann-Feynman Forces within the DFT+U in Wannier functions basis
D. Novoselov, Dm. M. Korotin, V. I. Anisimov
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the deve…
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…
Spin state transition and covalent bonding in LaCoO3
V. Křápek, P. Novák, J. Kuneš +3
We use the dynamical mean-field theory to study a p-d Hubbard Hamiltonian for LaCoO3 derived from ab initio calculations in local density approximation (LDA+DMFT scheme). We addres…
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…