Electronic Structure of New AFFeAs Prototype of Iron Arsenide Superconductors (2008)
Nekrasov, I. A., Pchelkina, Z. V., Sadovskii, M. V.
This work is provoked by recent discovery of new class prototype systems AFFeAs (A=Sr,Ca) of novel layered ironpnictide High-Tc superconductors (Tc=36K). Here we report ab initio LDA results for...
Electronic Structure of New LiFeAs High-Tc Superconductor (2008)
Nekrasov, I. A., Pchelkina, Z. V., Sadovskii, M. V.
We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs...
Nekrasov, I. A., Pchelkina, Z. V., Sadovskii, M. V.
We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated...
Orbital Ordering and Magnetic Interactions in BiMnO$_3$ (2008)
Solovyev, I. V., Pchelkina, Z. V.
This work is devoted to the analysis of orbital patterns and related to them interatomic magnetic interactions in centrosymmetric monoclinic structures of BiMnO$_3$, which have been recently...
Kokorina, E. E., Kuchinskii, E. Z., Nekrasov, I. A., Pchelkina, Z. V., Sadovskii, M. V., Sekiyama, A., ...
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 developed generalized...
High Temperature Superconductivity in Transition Metal Oxypnictides: a Rare-Earth Puzzle? (2008)
Nekrasov, I. A., Pchelkina, Z. V., Sadovskii, M. V.
We have performed an extensive ab initio LDA and LSDA+U calculations of electronic structure of newly discovered high-temperature superconducting series ReO(1-x)F(x)FeAs (Re=La,Ce, Pr, Nd, Sm and...
Nekrasov, I. A., Kokorina, E. E., Kuchinskii, E. Z., Pchelkina, Z. V., Sadovskii, M. V.
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+Sk approach. Here...
Korshunov, M. M., Gavrichkov, V. A., Ovchinnikov, S. G., Nekrasov, I. A., Kokorina, E. E., Pchelkina, Z. V.
In the present work we report the band structure calculations for the high temperature superconductor Nd$_{2-x}$Ce$_x$CuO$_4$ in the regime of strong electronic correlations within an LDA+GTB method,...
Korshunov, M.M., Gavrichkov, V.A., Ovchinnikov, S.G., Nekrasov, I.A., Kokorina, E.E., Pchelkina, Z.V.
Construction of Wannier functions from localized atomic-like orbitals (2006)
Solovyev, I. V., Pchelkina, Z. V., Anisimov, V. I.
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the...
Pseudogap behaviour in Bi2212: Results of Generalized DMFT Approach (2006)
Kuchinskii, E. Z., Nekrasov, I. A., Pchelkina, Z. V., Sadovskii, M. V.
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 computational tool for...
Evidence for strong electronic correlations in the spectra of Sr$_2$RuO$_4$ (2006)
Pchelkina, Z. V., Nekrasov, I. A., Pruschke, Th., Sekiyama, A., Suga, S., Anisimov, V. I., ...
The importance of electronic correlation effects in the layered perovskite Sr$_2$RuO$_4$ is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + Dynamical Mean-Field...
Gavrichkov, V. A., Korshunov, M. M., Ovchinnikov, S. G., Nekrasov, I. A., Pchelkina, Z. V., Anisimov, V. I.
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 Hubbard-type...
Crystal-field splitting for low symmetry systems in ab initio calculations (2005)
Streltsov, S. V., Mylnikova, A. S., Shorikov, A. O., Pchelkina, Z. V., Khomskii, D. I., Anisimov, V. I.
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 be useful for...
Full orbital calculation scheme for materials with strongly correlated electrons (2004)
Anisimov, V. I., Kondakov, D. E., Kozhevnikov, A. V., Nekrasov, I. A., Pchelkina, Z. V., Allen, J. W., ...
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 WF subspace...
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...
Orbital state and magnetic properties of LiV2O4 (2003)
Nekrasov, I. A., Pchelkina, Z. V., Keller, G., Pruschke, T., Held, K., Krimmel, A., ...
Orbital state and magnetic properties of LiV_2 O_4 (2002)
Nekrasov, I. A., Pchelkina, Z. V., Keller, G., Pruschke, Th., Held, K., Krimmel, A., ...
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 the orbital state...
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...