Coulomb Parameter U and Correlation Strength in LaFeAsO (2008)
Anisimov, V. I., Korotin, Dm. M., Streltsov, S. V., Kozhevnikov, A. V., Kuneš, J., Shorikov, A. O., ...
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 iron 3d electrons in...
Pseudogap Value in the Energy Spectrum of LaOFeAs: Fixed Spin Moment Treatment (2008)
Korotin, M. A., Streltsov, S. V., Shorikov, A. O., Anisimov, V. I.
The experimental data available up to date in literature corresponding to the paramagnetic - spin density wave transition in nonsuperconducting LaOFeAs are discussed. In particular, we pay attention...
Coulomb correlation effects in LaOFeAs: LDA+DMFT(QMC) study (2008)
Shorikov, A. O., Korotin, M. A., Streltsov, S. V., Skornyakov, S. L., Korotin, D. M., Anisimov, V. I.
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation...
Orbital densities functional (2006)
Anisimov, V. I., Kozhevnikov, A. V., Korotin, M. A., Lukoyanov, A. V., Khafizullin, D. A.
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-correlation potential,...
Orbital-assisted metal-insulator transition in VO$_{2}$ (2005)
Haverkort, M. W., Hu, Z., Tanaka, A., Reichelt, W., Streltsov, S. V., Korotin, M. A., ...
We found direct experimental evidence for an orbital switching in the V 3d states across the metal-insulator transition in VO$_{2}$. We have used soft-x-ray absorption spectroscopy at the V $L_{2,3}$...
Anisimov, V. I., Korotin, M. A., Nekrasov, I. A., Mylnikova, A. S., Lukoyanov, A. V., ...
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite...
Magnetic state of plutonium ion in metallic Pu and its compounds (2004)
Shorikov, A. O., Lukoyanov, A. V., Korotin, M. A., Anisimov, V. I.
By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and electronic structure have been investigated for plutonium in \delta and \alpha phases and for Pu compounds: PuN, PuCoGa5,...
Charge and orbital order in Fe3O4 (2004)
Leonov,I., Yaresko,A. N., Antonov,V. N., Korotin,M. A., Anisimov,V. I.
Korshunov, M. M., Gavrichkov, V. A., Ovchinnikov, S. G., Pchelkina, Z. V., Nekrasov, I. A., Korotin, M. A., ...
The present paper covers the problem of parameters determination for High-$T_c$ superconductive copper oxides. Different approaches, {\it ab initio} LDA and LDA+U calculations and Generalized...
Charge and orbital order in Fe_3O_4 (2004)
Leonov, I., Yaresko, A. N., Antonov, V. N., Korotin, M. A., Anisimov, V. I.
Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe_3O_4) is investigated using LSDA+U. While the difference between t_{2g} minority occupancies of Fe^{2+}_B and...
First principle computation of stripes in cuprates (2004)
Anisimov, V. I., Korotin, M. A., Mylnikova, A. S., Kozhevnikov, A. V., Lorenzana, J.
We present a first principle computation of vertical stripes in $La_{15/8}Sr_{1/8}CuO_4$ within the LDA+U method. We find that Cu centered stripes are unstable toward O centered stripes. The metallic...
Charge and orbital order in Fe3O4 (2004)
Leonov, I., Yaresko, A. N., Antonov, V. N., Korotin, M. A., Anisimov, V. I.
Influence of Co$^{3+}$ spin-state on optical properties of LaCoO$_3$ and HoCoO$_3$ (2003)
Nomerovannaya, L. V., Makhnev, A. A., Streltsov, S. V., Nekrasov, I. A., Korotin, M. A., Shiryaev, S. V., ...
Optical properties of the isoelectronic compounds LaCoO$_3$ and HoCoO$_3$ has been experimentally and theoretically investigated. We've measured the real $\epsilon_1(\omega)$ and imaginary...
Nekrasov, I. A., Streltsov, S. V., Korotin, M. A., Anisimov, V. I.
We present first principles LDA+U calculations of electronic structure and magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state transition was found in our calculations using...
Role of c-axis pairs in V2O3 from the band-structure point of view (2003)
Elfimov, I. S., Saha-Dasgupta, T., Korotin, M. A.
The common interpretation of the LDA band structure of V$_{2}$O$_{3}$ is that the apparent splitting of the $a_{1g}$ band into a low intensity structure deep below the Fermi energy and a high...
Korotin, M. A., Skorikov, N. A., Anisimov, V. I.
The electronic structure of the vanadium dioxide VO_2 in the tetragonal R and two monocinic M_1 and M_2 structural modifications was calculated in frames of the local-density functional (LDA)...
First Principle Electronic Model for High-Temperature Superconductivity (2002)
Anisimov, V. I., Korotin, M. A., Nekrasov, I. A., Pchelkina, Z. V., Sorella, S.
Using the structural data of the La2CuO4 compound both in the low temperature tetragonal phase and in the isotropic phase we have derived an effective t-J model with hoppings t and superexchange...
Anisimov, V. I., Hlubina, R., Korotin, M. A., Mazurenko, V. V., Rice, T. M., Shorikov, A. O., ...
The contrasting groundstates of isoelectronic and isostructural FeSi and FeGe can be explained within an extended local density approximation scheme (LDA+U) by an appropriate choice of the onsite...
Orbital Ordering in Paramagnetic LaMnO3 and KCuF3 (2001)
Medvedeva, J. E., Korotin, M. A., Anisimov, V. I., Freeman, A. J.
{\it Ab-initio} studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two...
Nekrasov, I. A., Korotin, M. A., Anisimov, V. I.
Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (U_p) has comparable order of magnitude with the value of...
Johnston, D. C., Troyer, M., Miyahara, S., Lidsky, D., Ueda, K., Azuma, M., ...
A comprehensive theoretical and experimental study is presented of the magnetic susceptibility versus temperature \chi(T) of spin S = 1/2 two- and three-leg Heisenberg ladders and ladder oxide...
Electronic structure and exchange interactions of the ladder vanadates CaV2O5 and MgV2O5 (2000)
Korotin, M. A., Anisimov, V. I., Saha-Dasgupta, T., Dasgupta, I.
Electronic structure and exchange interactions of the ladder vanadates CaV2O5 and MgV2O5 (1999)
Korotin, M. A., Anisimov, V. I., Saha-Dasgupta, T., Dasgupta, I.
We have performed ab-initio calculations of the electronic structure and exchange couplings in the layered vanadates CaV2O5 and MgV2O5. Based on our results we provide a possible explanation of the...
The electronic structure of the heavy fermion metal $LiV_2O_4$ (1999)
Anisimov, V. I., Korotin, M. A., Zolfl, M., Pruschke, T., Hur, K. Le, Rice, T. M.
The electronic structure of the first reported heavy fermion compound without f-electrons LiV_2O_4 was studied by an ab-initio calculation method. In the result of the trigonal splitting and d-d...
SiC(0001): a surface Mott-Hubbard insulator (1999)
Anisimov, V. I., Bedin, A. E., Korotin, M. A., Santoro, G., Scandolo, S., Tosatti, E.
We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground...
Korotin, M. A., Elfimov, I. S., Anisimov, V. I., Troyer, M., Khomskii, D. I.
We have performed ab-initio calculations of exchange couplings in the layered vanadates CaV2O5, MgV2O5, CaV3O7 and CaV4O9. The uniform susceptibility of the Heisenberg model with these exchange...
COMPUTER SIMULATIONS OF DEFECTS IN PEROVSKITE KNbO (1998)
R. I. Eglitis, E. A. Kotomin, A. V. Postnikov, N. E. Christensen, M. A. Korotin, G. Borstel, ...
INTRODUCTION Perovskite KNbO 3 crystals are widely used in non-linear optics and holography. Their properties are influenced by point defects, primarily by vacancies. Relatively little is known about...
Computer simulations of defects in perovskite KNbO3 crystals (1998)
Eglitis, R. I., Kotomin, E. A., Postnikov, A. V., Christensen, N. E., Korotin, M. A., Borstel, G.
An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type centers and hole polarons bound to cation vacancy...
Electron Structure and Magnetic Properties of Alloys FePd, FePt, CoPt and MnAl. (1998)
Anisimov, V. I., Korotin, M. A.
The LMTO method of Greens functions in the atomic sphere approximation is used for self-consistent spin-polarization calculation of the electron structure of equiatomic alloys FePd, FePt, CoPt, and...
Intermediate-spin state and properties of LaCoO_3 (1997)
Korotin, M. A., Ezhov, S. Yu., Solovyev, I. V., Anisimov, V. I., Khomskii, D. I., Sawatzky, G. A.
The electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions...
CrO2: a self-doped double exchange ferromagnet (1997)
Korotin, M. A., Anisimov, V. I., Khomskii, D. I., Sawatzky, G. A.
Band structure calculations of CrO2 carried out in the LSDA+U approach reveal a clear picture of the physics behind the metallic ferromagnetic properties. Arguments are presented that the metallic...
Anisimov, V. I., Poteryaev, A. I., Korotin, M. A., Anokhin, A. O., Kotliar, G.
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating...
Anisimov, V. I., Elfimov, I. S., Korotin, M. A., Terakura, K.
The electronic structure of the doped manganites Pr$_{1-x}$Ca$_x$MnO$_3$ was calculated by the LSDA+U method which takes into account the local Coulomb interaction between d-electrons of transition...