arXiv subjects

M. I. Katsnelson

Publications and source records attributed to M. I. Katsnelson.

At least 37 records · Page 2Linked to original sources

arXiv2022

Reconstruction of classical skyrmions from Anderson towers: quantum Darwinism in action

The development of the quantum skyrmion concept is aimed at expanding the scope of the fundamental research and practical applications for classical topologically-protected magnetic textures, and potentially paves the way for creating new quantum technologies. Undoubtedly, this calls for establishing a connection between a classical skyrmion and its quantum counterpart: a skyrmion wave function is an intrinsically more complex object than a non-collinear configuration of classical spins representing the classical skyrmion. Up to date, such a quantum-classical relation was only established on the level of different physical observables, but not for classical and quantum states per se. In this work, we show that the classical skyrmion spin order can be reconstructed using only the low-energy part of the spectrum of the corresponding quantum spin Hamiltonian. This can be done by means of a flexible symmetry-free numerical realization of Anderson's idea of the towers of states (TOS) that allows one to study known, as well as unknown, classical spin configurations with a proper choice of the loss function. We show that the existence of the TOS in the spectrum of the quantum systems does not guarantee a priori that the classical skyrmion magnetization profile can be obtained as an outcome of the actual measurement. This procedure should be complemented by a proper decoherence mechanism due to the interaction with the environment. The later selects a specific combination of the TOS eigenfunctions before the measurement and, thus, ensures the transition from a highly-entangled quantum skyrmionic state to a classical non-collinear magnetic order that is measured in real experiments. The results obtained in the context of skyrmions allow us to take a fresh look at the problem of quantum antiferromagnetism.

quant-ph↗

arXiv2022

Revised Tolmachev-Morel-Anderson pseudopotential for layered conventional superconductors with nonlocal Coulomb interaction

We study the effects of static nonlocal Coulomb interactions in layered conventional superconductors and show that they generically suppress superconductivity and reduce the critical temperature. Although the nonlocal Coulomb interaction leads to a significant structure in the superconducting gap function, we find that most properties can be effectively described by means of an appropriately revised local Coulomb pseudopotential $\tildeμ_C^*$, which is larger than the commonly adopted retarded Tolmachev-Morel-Anderson pseudopotential $μ^*_C$. To understand this, we analyze the Bethe-Salpeter equation describing the screening of Coulomb interaction in the superconducting state and obtain an expression for $\tildeμ_C^*$, which is valid in the presence of nonlocal Coulomb interactions. This analysis also reveals how the structure of the nonlocal Coulomb interaction weakens the screening effects from high-energy pair fluctuations and therefore yields larger values of the pseudopotential. Our findings are especially important for layered conventional superconductors with small Fermi energies and can be easily taken into account ab initio studies.

cond-mat.supr-con↗

arXiv2022

Semiclassical theory for plasmons in spatially inhomogeneous media

Recent progress in experimental techniques has made the quantum regime in plasmonics accessible. Since plasmons correspond to collective electron excitations, the electron-electron interaction plays an essential role in their theoretical description. Within the Random Phase Approximation, this interaction is incorporated through a system of equations of motion, which has to be solved self-consistently. For homogeneous media, an analytical solution can be found using the Fourier transform, giving rise to Lindhard theory. When the medium is spatially inhomogeneous, this is no longer possible and one often uses numerical approaches, which are however limited to smaller systems. In this paper, we present a novel semi-analytical approach for bulk plasmons in inhomogeneous media based on the semiclassical (or WKB) approximation, which is applicable when the charge density varies smoothly. By solving the equations of motion self-consistently, we obtain the expressions of Lindhard theory with a spatially varying Fermi wavevector. The derivation involves passing from the operators to their symbols, which can be thought of as classical observables on phase space. In this way we obtain effective (Hamiltonian) equations of motion for plasmons. We then find the quantized energy levels and the plasmon spectrum using Einstein-Brilllouin-Keller quantization. Our results provide a theoretical basis to describe different setups in quantum plasmonics, such as nanoparticles, quantum dots and waveguides.

cond-mat.mes-hall↗

arXiv2022

Spin dynamics of itinerant electrons: local magnetic moment formation and Berry phase

The state-of-the-art theoretical description of magnetic materials relies on solving effective Heisenberg spin problems or their generalizations to relativistic or multi-spin-interaction cases that explicitly assume the presence of local magnetic moments in the system. We start with a general interacting fermionic model that is often obtained in ab initio electronic structure calculations and show that the corresponding spin problem can be introduced even in the paramagnetic regime, which is characterized by a zero average value of the magnetization. Further, we derive a physical criterion for the formation of the local magnetic moment and confirm that the latter exists already at high temperatures well above the transition to the ordered magnetic state. The use of path-integral techniques allows us to disentangle spin and electronic degrees of freedom and to carefully separate rotational dynamics of the local magnetic moment from Higgs fluctuations of its absolute value. It also allows us to accurately derive the topological Berry phase and relate it to a physical bosonic variable that describes dynamics of the spin degrees of freedom. As the result, we demonstrate that the equation of motion in the case of a large magnetic moment takes a conventional Landau-Lifshitz form that explicitly accounts for the Gilbert damping due to itinerant nature of the original electronic model.

cond-mat.str-el↗

arXiv2021

Local Plaquette Physics as Key Ingredient of High-Temperature Superconductivity in Cuprates

A major pathway towards understanding complex systems is given by exactly solvable reference systems that contain the essential physics of the system. For the $t-t'-U$ Hubbard model, the four-site plaquette is known to have a quantum critical point in the $U-μ$ space where states with electron occupations $N=2, 3, 4$ per plaquette are degenerate [Phys. Rev. B {\bf 94}, 125133 (2016)]. We show that such a critical point in the lattice causes an instability in the particle-particle singlet d-wave channel and manifests some of the essential elements of the cuprate superconductivity. For this purpose we design an efficient superperturbation theory -- based on the dual fermion approach -- with the critical plaquette as the reference system. Thus, the perturbation theory already contains the relevant d-wave fluctuations from the beginning via the two-particle correlations of the plaquette. We find that d-wave superconductivity remains a leading instability channel under reasonably broad range of parameters. The next-nearest-neighbour hopping $t'$ is shown to play a crucial role in a formation of strongly bound electronic bipolarons whose coherence at lower temperature results in superconductivity. The physics of the pseudogap within the developed picture is also discussed.

cond-mat.str-el↗

arXiv2021

Certification of quantum states with hidden structure of their bitstrings

The rapid development of quantum computing technologies already made it possible to manipulate a collective state of several dozen of qubits. This success poses a strong demand on efficient and reliable methods for characterization and verification of large-scale many-body quantum states. Traditional methods, such as quantum tomography, which require storing and operating wave functions on classical computers, become problematic to use in the regime of large number of degrees of freedom. In this paper, we propose a numerically cheap procedure to describe and distinguish quantum states which is based on a limited number of simple projective measurements in at least two different bases and computing inter-scale dissimilarities of the resulting bit-string patterns via coarse-graining. The information one obtains through this procedure can be viewed as a "hash function" of quantum state -- a simple set of numbers which is specific for a concrete many-body wave function and can be used for certification. By studying a number of archetypal examples, we show that it is enough to characterize quantum states with different structure of entanglement, including the chaotic quantum states. The connection of the dissimilarity to standard measures of quantum correlations such as von Neumann entropy is discussed. We also demonstrate that our approach can be employed to detect phase transitions of different nature in many-body quantum magnetic systems.

quant-ph↗

arXiv2021

Dislocation structure and mobility in the layered semiconductor InSe: A first-principles study

The structure and mobility of dislocations in the layered semiconductor InSe is studied within a multiscale approach based on generalized Peierls--Nabarro model with material-specific parametrization derived from first principles. The plasticity of InSe turns out to be attributed to peculiarities of the generalized stacking fault relief for the interlayer dislocation slips such as existence of the stacking fault with a very low energy and low energy barriers. Our results give a consistent microscopic explanation of recently observed [Science {\bf 369}, 542 (2020)] exceptional plasticity of InSe.

cond-mat.mtrl-sci↗

arXiv2021

Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe

Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. Here, we consistently describe collective electronic effects in hole-doped InSe monolayers using advanced many-body techniques. To this end, we derive a realistic electronic-structure model from first principles that takes into account the most important characteristics of this material, including a flat band with prominent van Hove singularities in the electronic spectrum, strong electron-phonon coupling, and weakly-screened long-ranged Coulomb interactions. We calculate the temperature-dependent phase diagram as a function of band filling and observe that this system is in a regime with coexisting charge density wave and ferromagnetic instabilities that are driven by strong electronic Coulomb correlations. This regime can be achieved at realistic doping levels and high enough temperatures, and can be verified experimentally. We find that the electron-phonon interaction does not play a crucial role in these effects, effectively suppressing the local Coulomb interaction without changing the qualitative physical picture.

cond-mat.mtrl-sci↗

arXiv2021

A DMI guide to magnets micro-world

Dzyaloshinskii-Moriya interaction, DMI in short, represents an antisymmetric type of magnetic interactions that favour orthogonal orientation of spins and competes with Heisenberg exchange. Being introduced to explain weak ferromagnetism in antiferromagnets without an inversion center between magnetic atoms such an anisotropic interaction can be used to analyze other non-trivial magnetic structures of technological importance including spin spirals and skyrmions. Despite the fact that the corresponding DMI contribution to the magnetic energy of the system has a very compact form of the vector product of spins, the determination of DMI from first-principles electronic structure is a very challenging methodological and technical problem whose solution opens a door into the fascinating microscopic world of complex magnetic materials. In this paper we review a few such methods developed by us for calculating DMI and their applications to study the properties of real materials.

cond-mat.str-el↗

arXiv2021

Environmental Screening and Ligand-Field Effects to Magnetism in CrI$_3$ Monolayer

We present a detailed study on the microscopic origin of magnetism in suspended and dielectrically embedded CrI$_3$ monolayer. To this end, we down-fold two distinct minimal generalized Hubbard models with different orbital basis sets from \emph{ab initio} calculations using the constrained random phase approximation. Within mean-field approximation, we show that these models are capable of describing the formation of localized magnetic moments in CrI$_3$ and of reproducing electronic properties of full \emph{ab initio} calculations. We utilize the magnetic force theorem to study microscopic magnetic exchange channels between the different orbital manifolds. We find a multi-orbital super-exchange mechanism as the origin of magnetism in CrI$_3$ resulting from a detailed interplay between effective ferro- and anti-ferromagnetic Cr-Cr $d$ coupling channels, which is decisively affected by the ligand (I) $p$ orbitals. We show how environmental screening such as resulting from encapsulation with hexagonal boron nitride (hBN) of the CrI$_3$ monolayer affects the Coulomb interaction in the film and how this successively controls its magnetic properties. Driven by a non-monotonic interplay between nearest and next-nearest neighbour exchange interactions we find the magnon dispersion and the Curie temperature to be non-trivially affected by the environmental dielectric screening.

cond-mat.str-el↗

arXiv2020

Probing the topology of the quantum analog of a classical skyrmion

In magnetism, skyrmions correspond to classical three-dimensional spin textures characterized by a topological invariant that keeps track of the winding of the magnetization in real space, a property that cannot be easily generalized to the quantum case since the orientation of a quantum spin is in general ill-defined. Moreover, as we show, the quantum skyrmion state cannot be directly observed in modern experiments that probe the local magnetization of the system. However, we show that this novel quantum state can still be identified and fully characterized by a special local three-spin correlation function defined on neighbouring lattice sites -- the scalar chirality -- which reduces to the classical topological invariant for large systems, and which is shown to be nearly constant in the quantum skyrmion phase.

cond-mat.str-el↗

arXiv2020

Magnetic Two-Dimensional Chromium Trihalides: A Theoretical Perspective

The discovery of ferromagnetic order in monolayer 2D crystals has opened a new venue in the field of two dimensional (2D) materials. 2D magnets are not only interesting on their own, but their integration in van der Waals heterostructures allows for the observation of new and exotic effects in the ultrathin limit. The family of Chromium trihalides, CrI$_3$, CrBr$_3$ and CrCl$_3$, is, so far, the most studied among magnetic 2D crystals. In this mini-review, we provide a perspective of the state of the art of the theoretical understanding of magnetic 2D trihalides, most of which will also be relevant for other 2D magnets, such as vanadium trihalides. We discuss both the well-established facts, such as the origin of the magnetic moment and magnetic anisotropy and address as well open issues such as the nature of the anisotropic spin couplings and the magnitude of the magnon gap. Recent theoretical predictions on Moir\' e magnets and magnetic skyrmions are also discussed. Finally, we give some prospects about the future interest of these materials and possible device applications.

cond-mat.mes-hall↗

arXiv2020

Dynamically induced doublon repulsion in the Fermi-Hubbard model probed by a single-particle density of states

We investigate the possibility to control dynamically the interactions between repulsively bound pairs of fermions (doublons) in correlated systems with off-resonant ac fields. We introduce an effective Hamiltonian that describes the physics of doublons up to the second-order in the high-frequency limit. It unveils that the doublon interaction, which is attractive in equilibrium, can be completely suppressed and then switched to repulsive by varying the power of the ac field. We show that the signature of the dynamical repulsion between doublons can be found in the single-fermion density of states averaged in time. Our results are further supported by nonequilibrium dynamical mean-field theory simulations for the half-filled Fermi-Hubbard model.

cond-mat.str-el↗

arXiv2020

Relativistic exchange interactions in CrX$_3$ (X=Cl, Br, I) monolayers

It has been predicted theoretically and indirectly confirmed experimentally that single-layer CrX$_3$ (X=Cl, Br, I) might be the prototypes of topological magnetic insulators (TMI). In this work, by using first-principles calculations combined with atomistic spin dynamics we provide a complete picture of the magnetic interactions and magnetic excitations in CrX$_3$. The focus is here on the two most important aspects for the actual realization of TMI, namely the relativistic magnetic interactions and the finite-size (edge) effects. We compute the full interaction tensor, which includes both Kitaev and Dzyaloshinskii-Moriya terms, which are considered as the most likely mechanisms for stabilizing topological magnons. First, we instigate the properties of bulk CrI$_3$ and compare the simulated magnon spectrum with the experimental data [Phys. Rev. X 8, 041028 (2018)]. Our results suggest that a large size of topological gap, seen in experiment ($\approx$ 4 meV), can not be explained by considering pair-wise spin interactions only. We identify several possible reasons for this disagreement and suggest that a pronounced magneto-elastic coupling should be expected in this class of materials. The magnetic interactions in the monolayers of CrX$_3$ are also investigated. The strength of the anisotropic interactions is shown to scale with the position of halide atom in the Periodic Table, the heavier the element the larger is the anisotropy. Comparing the magnons for the bulk and single-layer CrI$_3$, we find that the size of the topological gap becomes smaller in the latter case. Finally, we investigate finite-size effects in monolayers and demonstrate that the anisotropic couplings between Cr atoms close to the edges are much stronger than those in ideal periodic structure. This should have impact on the dynamics of the magnon edge modes in this class of materials.

cond-mat.mtrl-sci↗

arXiv2020

Origin of the vortex displacement field in twisted bilayer graphene

Model description of patterns of atomic displacements in twisted bilayer systems has been proposed. The model is based on the consideration of several dislocation ensembles, employing a language that is widely used for grain boundaries and film/substrate systems. We show that three ensembles of parallel screw dislocations are sufficient both to describe the rotation of the layers as a whole, and for the vortex-like displacements resulting from elastic relaxation. The results give a clear explanation of the observed features of the structural state such as vortices, accompanied by alternating stacking.

cond-mat.mes-hall↗

arXiv2020

Temperature-Induced Lifshitz Transition and Possible Excitonic Instability in ZrSiSe

The nodal-line semimetals have attracted immense interest due to the unique electronic structures such as the linear dispersion and the vanishing density of states as the Fermi energy approaching the nodes. Here, we report temperature-dependent transport and scanning tunneling microscope (spectroscopy) (STM[S]) measurements on nodal-line semimetal ZrSiSe.Our experimental results and theoretical analyses consistently demonstrate that the temperature induces Lifshitz transitions at 80 and 106 K in ZrSiSe, which results in the transport anomalies at the same temperatures. More strikingly, we observe a V-shaped dip structure around Fermi energy from the STS spectrum at low temperature,which can be attributed to co-effect of the spin-orbit coupling and excitonic instability. Our observations indicate the correlation interaction may play an important role in ZrSiSe, which owns the quasi-two-dimensional electronic structures.

cond-mat.mtrl-sci↗

arXiv2020

From local to non-local correlations: the Dual Boson perspective

Extended dynamical mean-field theory (EDMFT) is insufficient to describe non-local effects in strongly correlated systems, since corrections to the mean-field solution are generally large. We present an efficient scheme for the construction of diagrammatic extensions of EDMFT that avoids usual double counting problem by using an exact change of variables (the dual boson formalism) to distinguish the correlations included in the mean-field solution and those beyond. With a computational efficiency comparable to EDMFT+GW approach, our scheme significantly improves on the charge order transition phase boundary in the extended Hubbard model.

cond-mat.str-el↗

arXiv2020

Nonlinear optical study of commensurability effects in graphene-hBN heterostructures

Second-order nonlinear optical response allows to detect different properties of the system associated with the inversion symmetry breaking. Here, we use a second harmonic generation effect to investigate the alignment of a graphene/hexagonal Boron Nitride heterostructure. To achieve that, we activate a commensurate-incommensurate phase transition by a thermal annealing of the sample. We find that this structural change in the system can be directly observed through a strong modification of a nonlinear optical signal. This result reveals the potential of a second harmonic generation technique for probing structural properties of layered systems.

cond-mat.mes-hall↗