Sergey L. Skornyakov

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The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from(More)
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to calculate spectral properties of LaFeAsO-the parent compound of the new high-T(c) iron oxypnictides. The average Coulomb repulsion [Formula: see text] and Hund's exchange J parameters for iron 3d electrons were calculated using the(More)
In this Letter we report the local density approximation with dynamical mean field theory results for magnetic properties of the parent superconductor LaFeAsO in the paramagnetic phase. Calculated uniform magnetic susceptibility shows linear dependence at intermediate temperatures in agreement with experimental data. Contributions to the temperature(More)
We propose a new scenario for the magnetic collapse under pressure in ferropericlase (FP) (Fe(1/4)Mg(3/4))O without the presence of intermediate spin state, which contradicts the mechanism proposed in (2013 Phys. Rev. B 87 165113). This scenario is supported by results of combined local density approximation + dynamical mean-field theory method calculations(More)
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by(More)
S. L. Skornyakov,1,2 V. I. Anisimov,1,2 and D. Vollhardt3 1Institute of Metal Physics, Russian Academy of Sciences, 620041 Yekaterinburg GSP-170, Russia 2Ural Federal University, 620002 Yekaterinburg, Russia 3Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany(More)
The electronic structure and phase stability of paramagnetic FeSe is computed by using a combination of ab initio methods for calculating band structure and dynamical mean-field theory. Our results reveal a topological change (Lifshitz transition) of the Fermi surface upon a moderate expansion of the lattice. The Lifshitz transition is accompanied with a(More)
Recent discovery of the pyrite FeO2, which can be an important ingredient of the Earth's lower mantle and which in particular may serve as an extra source of water in the Earth's interior, opens new perspectives for geophysics and geochemistry, but this is also an extremely interesting material from physical point of view. We found that in contrast to naive(More)
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