arXiv subjects

M. M. Korshunov

Publications and source records attributed to M. M. Korshunov.

At least 19 recordsLinked to original sources

arXiv2026

Critical point of the transition between $s_\pm$ and $s_{++}$ states of a two-band superconductor with nonmagnetic impurities

Behavior of the Grand thermodynamic potential along with its derivatives, entropy and specific heat, is considered within a two-band model of an unconventional $s_\pm$ superconductor with nonmagnetic impurities. The transition $s_\pm \to s_{++}$ is shown to be a smooth crossover at high temperatures, while it becomes the first order phase transition at low temperatures. Thus, on a phase diagram `temperature'-`impurity scattering rate' there appears to be a critical end point. Temperature at which the behavior of the transition is changed is maximal in the Born limit and tends to zero away from the limit, which points out to the possible realization of a quantum phase transition.

cond-mat.supr-con↗

arXiv2025

Grand thermodynamic potential in a two-band unconventional superconductor

In a two-band system, both conventional sign-preserving $s_{++}$ and unconventional sign-changing $s_{\pm}$ superconducting state may appear at low temperatures. Moreover, they may transform from one to another due to the impurity scattering. To study the details of such a transition here we derive the expression for the Grand thermodynamic potential $Ω$ for a two-band model with nonmagnetic impurities considered in a $\mathcal{T}$-matrix approximation. For the iron-based materials within the multiband Eliashberg theory, we show that the $s_{\pm} \to s_{++}$ transition in the vicinity of the Born limit is a first order phase transition.

cond-mat.supr-con↗

arXiv2025

Electronic structure of the CuO monolayer in the paramagnetic phase considering the Coulomb interactions

The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when constructing quasiparticle excitations using the generalized tight-binding method (GTB). The electronic system is described in the hole representation within the eight-band p-d model including long-range hoppings up to four nearest neighbors with parameters obtained from calculations using the density functional theory. Using the multiband Hubbard model, we calculated the dependencies of the band structure of quasiparticle excitations, Fermi surfaces, constant energy maps at the top of the valence band, band gap values and contributions of different orbitals to states at the top of the valence band in the regime of strong intra-atomic Coulomb interactions on copper for different values of the intra-atomic interaction on oxygen $U_p$ and the interatomic copper-oxygen interaction $V_{pd}$. It is shown that the system goes from the insulating state with d-states at the top of the valence band to the metallic state in which the main contribution to low-energy excitations is made by oxygen orbitals depending on the values of the parameters $U_p$ and $V_{pd}$.

cond-mat.str-el↗

arXiv2025

Relative phase between $s_{\pm}$ superconducting order parameter components in a two-band model with impurities

We obtain solutions for Eliashberg equations within the Nambu representation for a two-band model of iron-based superconductors with nonmagnetic impurities. Two cases of a transition between $s_{\pm}$ and $s_{++}$ states are considered: (i) the transition is accompanied by the abrupt change of the order parameter sign within one of the bands and (ii) the change is smooth. For both cases, we studied the role of a gauge defined by the coefficients preceding the Pauli matrices $\hatτ_1$ and $\hatτ_2$ in a self-energy expansion, which correspond to the components of the order parameter. We show that the absolute value of the order parameter is conserved for solutions in the clean and in the Born limits. In an intermediate case, between the Born and unitary limits, result depends on the solution for the clean limit. We show that a common gauge for the Eliashberg equations in which one of the order parameter components vanishes is essential for adequate description of the multiband superconducting systems.

cond-mat.supr-con↗

arXiv2025

Dependence of the energy and orbital structure of local states in CuO monolayer on Coulomb parameters

The dependence of the energies and orbital structure of local states in the CuO monolayer on intra- and interatomic Coulomb interactions on copper and oxygen orbitals is studied. The electronic system is described within the eight-band p-d model in the hole representation with the on-site energies and hopping integrals obtained using density functional theory. CuO cluster multiparticle eigenstates are calculated using exact diagonalization. The difference between the energy dependencies on the Coulomb parameters for the states with the predominant probability density on the d-orbital and the states in which hole occupies p-orbitals leads to crossover of d- and p-states. The ground single-hole and two-hole states which determine the electronic structure of the low-energy excitations have the character of d- or p-orbitals in the different regions of the Coulomb parameters space. The gap between the energies of the dispersionless quasiparticles forming the top of the valence band and conductivity band also have different values in these two regions. The magnitude of this gap and the orbital character of the local multiparticle states change sharply even with an insignificant change in the Coulomb interactions within the boundary region of parameters between the regions in which the local states are formed by the d- or p-orbitals.

cond-mat.str-el↗

arXiv2024

Electronic structure and minimal models for flat and corrugated CuO monolayers: an ab initio study

$\mathrm{CuO}$ atomic thin monolayer ($\mathrm{mlCuO}$) was synthesized recently. Interest in the $\mathrm{mlCuO}$ is based on its close relation to $\mathrm{CuO_2}$ layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat $\mathrm{mlCuO}$ as well as the corrugated $\mathrm{mlCuO}$ within the density functional theory (DFT) in the generalized gradient approximation (GGA). In the flat $\mathrm{mlCuO}$, the $\mathrm{Cu}$-$3d_{x^2-y^2}$ band crosses the Fermi level, while the $\mathrm{Cu}$-$3d_{xz,yz}$ hybridized band is located just below it. The corrugation leads to a significant shift of the $\mathrm{Cu}$-$3d_{xz,yz}$ hybridized band down in energy and a degeneracy lifting for the $\mathrm{Cu}$-$3d_{x^2-y^2}$ bands. Corrugated $\mathrm{mlCuO}$ is more energetically favorable than the flat one. In addition, we compared the electronic structure of the considered $\mathrm{CuO}$ monolayers with bulk $\mathrm{CuO}$ systems. We also investigated the influence of a crystal lattice strain (which might occur on some interfaces) on the electronic structure of both $\mathrm{mlCuO}$ and determined the critical strains of topological Lifshitz transitions. Finally, we proposed a number of different minimal models for the flat and the corrugated $\mathrm{mlCuO}$ using projections onto different Wannier functions basis sets and obtained the corresponding Hamiltonian matrix elements in a real space.

cond-mat.supr-con↗

arXiv2024

Superconducting order parameter structure in the nematic phase of iron-based materials

We consider the effect of the nematic order on the formation of the superconducting state in iron pnictides and chalcogenides. Nematic order with the $B_{2g}$ symmetry is modelled as the $d$-type Pomeranchuk instability and treated within the mean-field approach. Calculated nematic order parameter depends on the nematic interaction coefficient and abruptly changes with the coefficient's increase. The superconducting solution is obtained within the spin-fluctuation pairing theory. We show that the leading solution in the nematic phase has a $s_{π\pm}$ structure. From the critical temperature $T_c$ estimations, we conclude that the nematic superconducting state of the $s_{π\pm}$ type is more favorable than the usual $s_\pm$ and $d_{x^2-y^2}$ type states appearing in the absence of the nematicity.

cond-mat.supr-con↗

arXiv2023

Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: a DFT study of the B800 part

We've studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two $α$ and one $β$ chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared $Q_y$ absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.

physics.chem-ph↗

arXiv2023

One- and two-particle correlation functions in the cluster perturbation theory for cuprates

Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole crystal. Such an approach is in the heart of the cluster perturbation theory (CPT). Here we develop CPT for the dynamic spin and charge susceptibilities (spin-CPT and charge-CPT), within which the correlation effects are explicitly taken into account by the exact diagonalization. We apply spin-CPT and charge-CPT to the effective two-band Hubbard model for the cuprates obtained from the three-band Emery model and calculate one- and two-particle correlation functions, namely, spectral function and spin and charge susceptibilities. Doping dependence of the spin susceptibility was studied within spin-CPT and CPT-RPA that is the CPT generalization of the random phase approximation (RPA). Both methods produce the low energy response at four incommensurate wave vectors in qualitative agreement to the results of the inelastic neutron scattering on overdoped cuprates.

cond-mat.str-el↗

arXiv2022

Direct observation of the spin exciton in Andreev spectroscopy of iron-based superconductors

Quasiparticle excitations provide viable information on the physics of unconventional superconductors. Higgs and Leggett modes are some of the classic examples. Another important bosonic excitation is the spin exciton originating from the sign-changing superconducting gap structure. Here we report a direct observation of the temperature-dependent spin exciton in the Andreev spectra of iron-based superconductors. Combined with the other experimental evidence, our observation confirms the extended $s$-wave ($s_\pm$) order parameter symmetry and indirectly proves the spin-fluctuation mechanism of Cooper pairing.

cond-mat.supr-con↗

arXiv2022

Magnetic collapse in Fe$_3$Se$_4$ under high pressure

Electronic structure and magnetic properties of Fe$_3$Se$_4$ are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe$^{3+}$ and Fe$^{2+}$ and are equal to $M_1=2.071 μ_B$ and $M_2=-2.042 μ_B$, making the system ferrimagnetic. The total magnetic moment for the unit cell is $2.135 μ_B$. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level $N(E_F)$. For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe$_3$Se$_4$. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression.

cond-mat.mtrl-sci↗

arXiv2022

Band structure of organic-ion-intercalated (EMIM)$_x$FeSe superconductor

The band structure and the Fermi surface of the recently discovered superconductor (EMIM)$_x$FeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are formed primarily by Fe-$d$ orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift of the chemical potential. It results in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)$_x$FeSe.

cond-mat.supr-con↗

arXiv2021

Decisive proofs of the $s_\pm \to s_{++}$ transition in the temperature dependence of the magnetic penetration depth

One of the features of the unconventional $s_\pm$ state in iron-based superconductors is possibility to transform to the $s_{++}$ state with the increase of the nonmagnetic disorder. Detection of such a transition would prove the existence of the $s_\pm$ state. Here we study the temperature dependence of the London magnetic penetration depth within the two-band model for the $s_\pm$ and $s_{++}$ superconductors. By solving Eliashberg equations accounting for the spin-fluctuation mediated pairing and nonmagnetic impurities in the $T$-matrix approximation, we have derived a set of specific signatures of the $s_\pm \to s_{++}$ transition: (1) sharp change in the behavior of the penetration depth $λ_{L}$ as a function of the impurity scattering rate at low temperatures; (2) before the transition, the slope of $Δλ_{L}(T) = λ_{L}(T)-λ_{L}(0)$ increases as a function of temperature, and after the transition this value decreases; (3) the sharp jump in the inverse square of the penetration depth as a function of the impurity scattering rate, $λ_{L}^{-2}(Γ_a)$, at the transition; (4) change from the single-gap behavior in the vicinity of the transition to the two-gap behavior upon increase of the impurity scattering rate in the superfluid density $ρ_{s}(T)$.

cond-mat.supr-con↗

arXiv2021

Band structure of tungsten oxide W$_{20}$O$_{58}$ with ideal octahedra

The band structure, density of states, and the Fermi surface of a tungsten oxide WO$_{2.9}$ with idealized crystal structure (ideal octahedra WO$_6$ creating a "square lattice") is obtained within the density functional theory in the generalized gradient approximation. Because of the oxygen vacancies ordering this system is equivalent to the compound W$_{20}$O$_{58}$ (Magnéli phase), which has 78 atoms in unit cell. We show that 5$d$-orbitals of tungsten atoms located immediately around the voids in the zigzag chains of edge-sharing octahedra give the dominant contribution near the Fermi level. These particular tungsten atoms are responsible of a low-energy properties of the system.

cond-mat.supr-con↗

arXiv2021

Simplicity out of complexity: band structure for W$_{20}$O$_{58}$ superconductor

The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO$_{2.9}$ that is equivalent to W$_{20}$O$_{58}$, studied within the density functional theory (DFT) in the generalized gradient approximation (GGA). Here we show that despite the extremely complicated structure containing 78 atoms in the unit cell, the low-energy band structure is quite feasible. Fermi level is crossed by no more than 10 bands per one spin projection (and even 9 bands per pseudospin projection when the spin-orbit coupling is considered) originating from the $d$-orbitals of tungsten atoms forming zigzag chains.

cond-mat.supr-con↗

arXiv2019

Effect of the additional Se layer on the electronic structure of iron-based superconductor FeSe/SrTiO$_3$

We use density functional theory to study the structure and the band structure of the monolayer FeSe deposited on the SrTiO$_3$ substrate with the additional layer of Se between them. Top of the SrTiO$_3$ is formed by the double TiO layer with and without oxygen vacancies. Several structures with different arrangements of the additional Se atoms above the double TiO layer is considered. Equilibrium structures were found and the band structures for them were obtained. Near the $Γ=(0,0,0)$ point of the Brillouin zone, the hole Fermi surface pockets persist and, additionally, an electron pocket appears. Thus neither the presence of the additional Se layer nor the oxygen vacancies in the double TiO layer leads to the sinking of hole bands below the Fermi level near the $Γ$ point. Necessity to include the strong electronic correlations into account is discussed.

cond-mat.supr-con↗

arXiv2019

Role of interactions in the energy of the spin resonance peak in Fe-based superconductors

We consider the spin response within the five-orbital model for iron-based superconductors and study two cases: equal and unequal gaps in different bands. In the first case, the spin resonance peak in the superconducting state appears below the characteristic energy scale determined by the gap magnitude, $2Δ_L$. In the second case, the energy scale corresponds to the sum of smaller and larger gap magnitudes, $Δ_L + Δ_S$. Increasing the values of the Hubbard interaction and the Hund's exchange, we observe a shift of the spin resonance energy to lower frequencies.

cond-mat.supr-con↗

arXiv2018

Effect of gap anisotropy on the spin resonance peak in the superconducting state of iron-based materials

Spin resonance in the superconducting state of Fe-based materials within the multiorbital model with unequal anisotropic gaps on different Fermi surface sheets is studied. On the basis of the model gap function and the one calculated within the spin fluctuation theory of pairing, I show that the resonance peak shifts to higher frequencies with increasing the zero-amplitude gap magnitude. On the contrary, with increasing the gap anisotropy, it shifts to lower frequencies and lose some intensity.

cond-mat.supr-con↗