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S. G. Ovchinnikov

Publications and source records attributed to S. G. Ovchinnikov.

At least 37 records · Page 2Linked to original sources
arXiv2019

Magnetism in spin crossover systems: short-range order and effects beyond the Heisenberg model

To study non-Heisenberg effects in the vicinity of spin crossover in strongly correlated electron systems we derive an effective low-energy Hamiltonian for the two-band Kanamori model. It contains Heisenberg high-spin term proportional to exchange constant as well as low-spin term proportional to spin gap parameter $\varepsilon_s$. Using cluster mean field theory we obtain several non-Heisenberg effects. Near critical value of spin gap $\varepsilon^c_s$ there is a magnetic phase transition of first order. In the vicinity of $\varepsilon^c_s$ in the paramagnetic phase we observe non trivial behavior of the Curie constant in the paramagnetic susceptibility in the wide range of temperature. Reentrant temperature behavior of nearest-neighbor spin-spin correlations is observed at $\varepsilon_s > \varepsilon^c_s$. Finally, pressure-temperature magnetic phase diagram for ferroperriclase is obtained using the effective Hamiltonian.

cond-mat.str-el↗
arXiv2018

Effect of short-range correlations on spectral properties of doped Mott insulators

In the framework of cluster perturbation theory for the 2D Hubbard and Hubbard-Holstein models at low hole doping we have studied the effect of local and short-range correlations in strongly correlated systems on the anomalous features in the electronic spectrum by investigating the fine structure of quasiparticle bands. Different anomalous features of spectrum are obtained as the result of intrinsic properties of strongly correlated electron and polaron bands in the presence of short-range correlations. Particularly, features similar to the electron-like Fermi-pockets of cuprates at hole doping $p\sim0.1$ are obtained without ad hoc introducing a charge density wave order parameter within the Hubbard model in a unified manner with other known peculiarities of the pseudogap phase like Fermi-arcs, pockets, waterfalls, and kink-like features. The Fermi surface is mainly formed by dispersive quasiparticle bands with large spectral weight, formed by coherent low-energy exications. Within the Hubbard-Holstein model at moderate phonon frequencies we show that modest values of local electron-phonon interaction are capable of introducing low-energy kink-like features and affecting the Fermi surface by hybridization of the fermionic quasiparticle bands with the Franck-Condon resonances.

cond-mat.str-el↗
arXiv2017

Effect of Fe-substitution on the structure and magnetism of single crystals Mn2-xFexBO4

Single crystalline Mn2-xFexBO4 with x = 0.3, 0.5, 0.7 grown by the flux method have been studied by means of X-ray diffraction and X-ray absorption spectroscopy at both Mn and Fe K edges. The compounds were found to crystallize in an orthorhombic warwickite structure (sp. gr. Pnam). The magnetization data have revealed a spin-glass transition at TSG= 11, 14 and 18 K for x= 0.3, 0.5 and 0.7, respectively.

cond-mat.mtrl-sci↗
arXiv2016

Cooperative effect of doping and temperature on the polaronic band structure in strongly correlated electron systems with strong electron-phonon interaction

In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein model by a polaronic version of the generalized tight binding (GTB) method. Within this approach the electronic structure is formed by polaronic quasiparticles constructed as excitations between initial and final polaronic multielectron states. Doping and temperature effects are taken into account by occupation numbers of local excited polaronic states and variations in the magnitude of spin-spin correlation functions. Both effects are manifested in the reconstruction of band structure, Fermi contours, density of states and redistribution of the spectral weight over the Hubbard polaron subbands. Doping leads to transformation of Fermi contour from small hole pockets around k=(pi/2,pi/2) with inhomogeneous spectral weight distribution at small hole concentration to large contour around k=(pi,pi) in the overdoped compound as a result of two quantum phase transitions. In the system with phonon subsystem and EPI doping results in the top of the valence band splitting off and new polaron subbands appearance. Temperature increasing in the system with doped holes and moderate EPI leads to formation of the flatband around k=(pi,pi) and transfer of the spectral weight to the splitted off top of the valence band.

cond-mat.str-el↗
arXiv2016

Self-consistent mapping: Effect of local environment on formation of magnetic moment in alpha-FeSi2

We suggest here the method of the mapping of DFT calculations on the multiorbital model in a following way: the parameters of the formulated multiorbital model should be determined from the requirement that the self-consistent charge and spin densities found from the ab initio and model calculations have to be as close to each other as possible. The analysis of the model allows for detailed understanding of the role played by different parameters of the model in the physics of interest. As an example of the approach we present the study of the effect of silicon atoms substitution by the iron atoms and vice versa on the magnetic properties in the iron silicide alpha-FeSi2. The DFT+GGA calculations are mapped to the model with intraatomic Coulomb and exchange interactions, hoppings to nearest and next nearest atoms and exchange of the delocalized electrons between iron atoms; the magnetic moments on atoms and charge densities of the material are found self-consistently within the Hartree-Fock approximation. We find that while the stoichiometric alpha-FeSi2 is nonmagnetic, the substitutions generate different magnetic structures. For example, the substitution of three Si atoms by the Fe atoms results in the ferrimagnetic structure whereas the substitution of four Si atoms by Fe atoms gives rise to either the nonmagnetic or the ferromagnetic state depending on the type of local enviroment of the substitutional Fe atoms. Besides, contrary to the commonly accepted statement that the destruction of the magnetic moment is controlled only by the number of Fe-Si nearest neighbors, we find that actually it is controlled by the Fe-Fe next-nearest-neighbors. This finding led us to the counterintuitive conclusion: an increase of Si concentration in Fe1-xSi2+x ordered alloys may lead to a ferromagnetism. This conclusion is confirmed by the calculation within GGA-to-DFT.

cond-mat.mtrl-sci↗
arXiv2016

Effect of local environment on moment formation in iron silicides

The effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides are studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms and takes into account all symmetries within the Slater-Koster scheme. The parameters of the model are found from the requirement that self-consistent moments on atoms and density of states found from ab initio and model calculations within the Hartree-Fock approximation are close to each other as much as possible. Contrary to the commonly accepted statement that an increase of the Si concentration within nearest environment of Fe atoms in the ordered Fe3Si and FexSi1-x alloys leads to a decrease of Fe magnetic moment we find that a crucial role in the formation of magnetic moments is played by second coordination sphere of Fe atoms. Particularly, the Fe atoms have higher magnetic moments in amorphous films compared to the epitaxial ones due to decrease in the number of iron-atoms in the next nearest environment. Both our model and ab initio calculations confirm existence of known spin crossover with pressure and predict second crossover at higher pressure

cond-mat.mtrl-sci↗
arXiv2015

Magnetic mechanisms of pairing in strongly correlated electron system of copper oxides

The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been derived with parameters coming from the ab initio calculation for LSCO. The electronic structure of LSCO has been calculated self-consistently with the short-range antiferromagnetic order for various doping level. Two Lifshitz-type quantum phase transitions with Fermi surface topology changes have been found at dopings $x_{c1}=0.15$ and $x_{c2}=0.24$. Its effect on normal and superconducting properties has been calculated. The interatomic exchange parameter and its pressure dependence has been calculated within LDA+GTB scheme. The magnetic mechanisms of d-wave pairing induced by static and dynamical spin correlations are discussed. Simultaneous treatment of magnetic and phonon pairing results in the conclusion that both contributions are of the same order. For two layer cuprates like YBCO the interlayer hopping and exchange effects on the electronic structure and doping dependence of $T_c$ is discussed as well as the Coulomb interaction induced mechanism of pairing.

cond-mat.str-el↗
arXiv2015

Polaronic approach to strongly correlated electron system with strong electron-phonon interaction

The three band p-d model of strongly correlated electrons interacting with optical phonon via diagonal and off-diagonal electron-phonon interaction is considered within cluster perturbation theory. At first step the exact diagonalization of the Hamiltonian of CuO4 cluster results in the construction of local polaronic eigenstates |p> with hole numbers nh=0,1,2 per unit cell. The inter cluster hoppings and interactions are exactly written in terms of Hubbard operators X(pq)= |p> . The Fermi type single electron quasiparticle dispersion and spectral weight are calculated for the undoped antiferromagnetic parent insulator like La2CuO4. The quasiparticle dispersion of Hubbard polarons is determined by a hybridization of the several Hubbard subbands with local Franck-Condon resonances. For small electron-phonon interaction the conductivity band is stronger renormalized then the valence band. Nevertheless for large electron-phonon interaction both bands are strongly renormalized with quasiparticle localization. Effect of partial compensation of diagonal and off-diagonal electron-phonon interaction at intermediate coupling is found.

cond-mat.str-el↗
arXiv2015

Crystal and local atomic structure of Co-doped MgFeBO_4 warwickites

Single crystalline MgFeBO_4, Mg_0.5Co_0.5FeBO_4 and CoFeBO_4 have been grown by the flux method. The samples have been characterized by X-ray spectral analysis, X-ray diffraction and X-ray absorption spectroscopy. The X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectra have been measured at the Fe andCoK-edges over a wide temperature range (6.5 - 300 K). The composition, the charge state and local environment of both Fe and Co atoms have been determined. The effects of Mg substitution by Co on the local structural distortions have been revealed experimentally and the M-O bond anisotropy has been found.

cond-mat.mtrl-sci↗
arXiv2015

Uniaxial anisotropy and low-temperature antiferromagnetism of Mn2BO4 single crystal

The Mn2BO4 single crystals have been grown using the flux technique. The careful study crystal structure and magnetic properties have been carried out. The antiferromagnet transition at TN = 26 K has been traced through the dc magnetization and specific heat temperature dependences. The magnetic uniaxial anisotropy has been detected with easy axis of magnetization lying in ab-plane. A reduction of the effective magnetic moment value is assigned to the non-quenched orbital moment of Jahn-Teller Mn3+ ions. Based on the superexchange interactions calculations the magnetic behavior is discussed.

cond-mat.str-el↗
arXiv2014

General analysis of the ARPES line shape for strongly correlated electron systems

In many cases the standard perturbation approach appears to be too simple to describe precisely the angle resolved photoemission spectrum of strongly correlated electron system. In particular, to describe the momentum asymmetry observed in photoemission spectra of high-Tc cuprates a phenomenological approach based on extremely correlated Fermi-liquid model has been recently introduced. In this paper we analyze the general structure of the Green function of quasiparticles in strongly correlated electron systems and stress that it is defined not only by the self-energy of Hubbard quasiparticles but also by a strength operator. We show that the later leads to an additional odd momentum contribution to the spectral function and alone can explain the observed asymmetry. So, the asymmetry of the ARPES spectra can be a measure of the strength of electron correlations in materials.

cond-mat.str-el↗
arXiv2013

Density Functional Theory and Generalized Tight-Binding combined method for Hubbard fermion-phonon coupling study in strongly correlated LSCO-system

We present ab initio results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for the symmetry-allowed phonon modes are calculated with the full-potential augmented plane wave+local orbitals method using the frozen phonon approach. It is found that the Γ-point phonons with the strongest electron-phonon interaction are the A{2u} modes with 236 cm^{-1}, 131 cm^{-1} and 476 cm^{-1}. To take effect of strong electron on-site interaction into account we use generalized tight-binding method that results in the interaction of phonons with Hubbard fermions forming quasiparticle's band structure. Finally, the matrix elements of Hubbard fermion-phonon interaction and their reduction due to strong electron correlation are obtained.

cond-mat.str-el↗
arXiv2012

Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure

High-$T_c$ superconductors with CuO$_2$ layers, manganites La$_{1-x}$Sr$_x$MnO$_3$, and cobaltites LaCoO$_3$ present several mysteries in their physical properties. Most of them are believed to come from the strongly-correlated nature of these materials. From the theoretical viewpoint, there are many hidden rocks in making the consistent description of the band structure and low-energy physics starting from the Fermi-liquid approach. Here we discuss the alternative method -- multielectron approach to the electronic structure calculations for the Mott insulators -- called LDA+GTB (local density approximation + generalized tight-binding) method. Its origin is a straightforward generalization of the Hubbard perturbation theory in the atomic limit and the multiband $p-d$ Hamiltonian with the parameters calculated within LDA. We briefly discuss the method and focus on its applications to cuprates, manganites, and cobaltites.

cond-mat.str-el↗
arXiv2011

Quantum critical point and spin fluctuations in the lower-mantle ferropericlase

Ferropericlase, (Mg,Fe)O is one of the most abundant minerals of the Earth's lower mantle. The high-spin (HS) to low-spin (LS) transition in the Fe2+ ions can dramatically alter the physical and chemical properties of (Mg,Fe)O in the deep mantle, thereby changing our understanding of the Earth's deep interior. To establish a fundamental understanding of the ground electronic state of iron, the electronic and magnetic states of Fe2+ in (Mg0.75,Fe0.25)O have been investigated by transmission (TMS) and synchrotron (NFS) Mössbauer spectroscopy at high pressures and low temperatures (down to 5 K). The results show that the ground electronic state of Fe2+ at the critical pressure Pc of the spin transition and close to T=0 is determined by a quantum critical point Pq (T = 0, Pc) where the energy difference between the HS and LS states (an energy gap for the spin fluctuation) is zero. The deviation from T=0 leads to the thermal excitation for the HS or LS state, suggesting a strong influence on the magnetic and hence the physical properties of the material. Combining these with theoretical calculations, the results indicate that the existence of the quantum critical point at zero temperature affects not only the low-temperature physical properties, but also the strong temperature/pressure-dependent properties at conditions relevant to the middle layer of the lower mantle.

cond-mat.str-el↗
arXiv2011

From underdoped to overdoped cuprates: two quantum phase transitions

Several experimental and theoretical studies indicate the existence of a critical point separating the underdoped and overdoped regions of the high-T_c cuprates' phase diagram. There are at least two distinct proposals on the critical concentration and its physical origin. First one is associated with the pseudogap formation for p<p*, with p~0.2. Another one relies on the Hall effect measurements and suggests that the critical point and the quantum phase transition (QPT) take place at optimal doping, p_{opt}~0.16. Here we have performed a precise density of states calculation and found that there are two QPTs and the corresponding critical concentrations associated with the change of the Fermi surface topology upon doping.

cond-mat.str-el↗
arXiv2009

The Fermi surface and the role of electronic correlations in Sm$_{2-x}$Ce$_{x}$CuO$_4$

Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-$T_c$ material Sm$_{2-x}$Ce$_{x}$CuO$_4$. Parameters of the minimal tight-binding model for this system (the so-called 3-band Emery model) were obtained within the NMTO ($N$-th order Muffin-Tin orbital) method. Doping evolution of the dispersion and Fermi surface in the presence of electronic correlations was investigated in two regimes of magnetic order: short-range (spin-liquid) and long-range (antiferromagnetic metal). Each regime is characterized by the specific topologies of the Fermi surfaces and we discuss their relation to recent experimental data.

cond-mat.str-el↗
arXiv2009

Lifshitz quantum phase transitions and Fermi surface transformation with hole doping in high-$T_c$ superconductors

We study the doping evolution of the electronic structure in the normal phase of high-$T_c$ cuprates. Electronic structure and Fermi surface of cuprates with single CuO$_2$ layer in the unit cell like La$_{2-x}$Sr$_x$CuO$_4$ have been calculated by the LDA+GTB method in the regime of strong electron correlations (SEC) and compared to ARPES and quantum oscillations data. We have found two critical concentrations, $x_{c1}$ and $x_{c2}$, where the Fermi surface topology changes. Following I.M. Lifshitz ideas of the quantum phase transitions (QPT) of the 2.5-order we discuss the concentration dependence of the low temperature thermodynamics. The behavior of the electronic specific heat $δ(C/T) \sim (x - x_c)^{1/2}$ is similar to the Loram and Cooper experimental data in the vicinity of $x_{c1} \approx 0.15$.

cond-mat.str-el↗