310 citations · 1.2k across the 21 of their papers we have counts for
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DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
Long Zhang, Peter Staar, Anton Kozhevnikov +4
We report complex band structure (CBS) calculations for the four late transition metal monoxides, MnO, FeO, CoO and NiO, in their paramagnetic phase. The CBS is obtained from densi…
The Continuous-Pole-Expansion method to obtain spectra of electronic lattice models
Peter Staar, Bart Ydens, Anton Kozhevnikov +2
We present a new algorithm to analytically continue the self-energy of quantum many-body systems from Matsubara frequencies to the real axis. The method allows straightforward, una…
Microscopic and Spectroscopic Evidence for a Slater Metal-Insulator Transition in Sr2IrO4
Qing Li, Guixin Cao, Satoshi Okamoto +12
Layered 5d transition metal oxides (TMOs) have attracted significant interest in recent years because of the rich physical properties induced by the interplay between spin-orbit co…
Spin state of negative charge-transfer material SrCoO3
J. Kuneš, V. Křápek, N. Parragh +3
We employ the combination of the density functional and the dynamical mean-field theory (LDA+DMFT) to investigate the electronic structure and magnetic properties of SrCoO3, monocr…
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…
{\it Ab initio} Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in SrIrO and BaIrO
R. Arita, J. Kuneš, A. V. Kozhevnikov +2
{\it Ab initio} analyses of AIrO (A=Sr, Ba) are presented. Effective Hubbard-type models for Ir 5 manifolds downfolded from the global band structure are solved…
Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2
S. L. Skornyakov, A. V. Efremov, N. A. Skorikov +5
Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlate…
Coulomb Parameter U and Correlation Strength in LaFeAsO
V. I. Anisimov, Dm. M. Korotin, S. V. Streltsov +4
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iro…
Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
Dm. Korotin, A. V. Kozhevnikov, S. L. Skornyakov +4
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials.…
Wannier functions and exchange integrals: The example of LiCuO
V. V. Mazurenko, S. L. Skornyakov, A. V. Kozhevnikov +2
Starting from a single band Hubbard model in the Wannier function basis, we revisit the problem of the ligand contribution to exchange and derive explicit formulae for the exchange…
Orbital densities functional
V. I. Anisimov, A. V. Kozhevnikov, M. A. Korotin +2
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correla…
Transition state method and Wannier functions
V. I. Anisimov, A. V. Kozhevnikov
We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses…
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…
First principle computation of stripes in cuprates
V. I. Anisimov, M. A. Korotin, A. S. Mylnikova +2
We present a first principle computation of vertical stripes in within the LDA+U method. We find that Cu centered stripes are unstable toward O centered st…
Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1-xCaxVO3
A. Sekiyama, H. Fujiwara, S. Imada +14
We report high-resolution high-energy photoemission spectra together with parameter-free LDA+DMFT (local density approximation + dynamical mean-field theory) results for Sr1-xCaxVO…
Explanation of the similarity of the experimental photoemission spectra of SrVO3 and CaVO3
I. A. Nekrasov, G. Keller, D. E. Kondakov +5
We present parameter-free LDA+DMFT results for the many-particle density of states of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, b…