310 citations · 1.4k across the 36 of their papers we have counts for
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Ab initio guided minimal model for the "Kitaev" material BaCo(AsO): Importance of direct hopping, third-neighbor exchange and quantum fluctuations
Pavel A. Maksimov, Alexey V. Ushakov, Zlata V. Pchelkina +3
By considering two {\it ab initio}-based complementary approaches, we analyze the electronic structure and extract effective spin models of BaCo(AsO), a honeycomb mater…
Spectroscopic signatures of molecular orbitals on a honeycomb lattice
Z. V. Pchelkina, S. V. Streltsov, I. I. Mazin
A tendency to form benzene-like molecular orbitals has been recently shown to be a common feature of the and transition metal oxides with a honeycomb lattice. This tenden…
CPA for strongly correlated systems: Electronic structure and magnetic properties of NiO-ZnO solid solutions
M. A. Korotin, Z. V. Pchelkina, N. A. Skorikov +2
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolut…
The nature of the ferromagnetic ground state in the Mn4 molecular magnet
S. V. Streltsov, Z. V. Pchelkina, D. I. Khomskii +6
Using ab initio band structure and model calculations we studied magnetic properties of one of the Mn molecular magnets (Mn4(hmp)6), where two types of the Mn ions exist: Mn3+…
Pressure effect on the energy structure and superexchange interaction of the undoped orthorhombic La2CuO4: beyond the low-energy approximation
Vladimir A. Gavrichkov, Zlata V. Pchelkina, Igor A. Nekrasov +1
Using LDA+GTB multi-band approach, we studied the compression dependence of the electronic structure and in-plane superexchange interaction J(P) in the antiferromagnetic La214 at t…
Ab initio investigation of the exchange interactions in BiFeO: The Cairo pentagonal lattice compound
Z. V. Pchelkina, S. V. Streltsov
We present the \emph{ab initio} calculation of the electronic structure and magnetic properties of BiFeO. This compound crystallizes in the orthorhombic crystal structu…
Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure
M. M. Korshunov, S. G. Ovchinnikov, E. I. Shneyder +4
High- superconductors with CuO layers, manganites LaSrMnO, and cobaltites LaCoO present several mysteries in their physical properties. Most of them ar…
Orbital Selective Pressure-Driven Metal-Insulator Transition in FeO from Dynamical Mean-Field Theory
A. ~O. ~Shorikov, Z. ~V. ~Pchelkina, V. ~I. ~Anisimov +2
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation…
Temperature induced in-gap states in the band structure and the insulator-metal transition in LaCoO3
S. Ovchinnikov, Yu. Orlov, I. Nekrasov +1
For many years a spin-state transition at and insulator - metal transition (IMT) at in LaCoO remains a mystery. Small low-spin - high…
Electronic structure of Pr_{2-x}Ce_xCuO_4 studied via ARPES and LDA+DMFT+Σ_k
I. A. Nekrasov, N. S. Pavlov, E. Z. Kuchinskii +10
The electron-doped Pr(2-x)Ce(x)CuO(4) (PCCO) compound in the pseudogap regime (x~0.15) was investigated using angle-resolved photoemission spectroscopy (ARPES) and the generalized…
The Fermi surface and the role of electronic correlations in SmCeCuO
M. M. Korshunov, E. V. Zakharova, I. A. Nekrasov +2
Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high- material SmCeCu…
Origin of "hot-spots" in the pseudogap regime of Nd(1.85)Ce(0.15)CuO(4): LDA+DMFT+Sigma_k study
E. E. Kokorina, E. Z. Kuchinskii, I. A. Nekrasov +5
Material specific electronic band structure of the electron-doped high-Tc cuprate Nd(1.85)Ce(0.15)CuO(4) (NCCO) is calculated within the pseudo gap regime, using the recently devel…
Comparative study of electron and hole doped High-Tc compounds in pseudogap regime: LDA+DMFT+Sk approach
I. A. Nekrasov, E. E. Kokorina, E. Z. Kuchinskii +2
Pseudogap regime for the prototype high-Tc compounds hole doped Bi2Sr2CaCu2O8-x (Bi2212) and electron doped Nd2-xCexCuO4 (NCCO) is described by means of novel generalized LDA+DMFT+…
Dominance of many-body effects over one-electron mechanism for band structure doping dependence in NdCeCuO: LDA+GTB approach
M. M. Korshunov, V. A. Gavrichkov, S. G. Ovchinnikov +3
In the present work we report the band structure calculations for the high temperature superconductor NdCeCuO in the regime of strong electronic correlations within…
Construction of Wannier functions from localized atomic-like orbitals
I. V. Solovyev, Z. V. Pchelkina, V. I. Anisimov
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian (forming the so-called low-energy…
Pseudogap behaviour in Bi2212: Results of Generalized DMFT Approach
E. Z. Kuchinskii, I. A. Nekrasov, Z. V. Pchelkina +1
To describe pseudogap regime in Bi2212 we employ novel generalized ab initio LDA+DMFT+Sigma_k hybrid scheme. This scheme is based on the strategy of one of the most powerfull compu…
Evidence for strong electronic correlations in the spectra of SrRuO
Z. V. Pchelkina, I. A. Nekrasov, Th. Pruschke +4
The importance of electronic correlation effects in the layered perovskite SrRuO is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + D…
A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems
V. A. Gavrichkov, M. M. Korshunov, S. G. Ovchinnikov +3
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband…
Crystal-field splitting for low symmetry systems in ab initio calculations
S. V. Streltsov, A. S. Mylnikova, A. O. Shorikov +3
In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can…
Full orbital calculation scheme for materials with strongly correlated electrons
V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov +12
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the…
Orbital state and magnetic properties of LiV_2 O_4
I. A. Nekrasov, Z. V. Pchelkina, G. Keller +5
LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for t…