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In the present project, we study the dynamics of the two-level system coupled with the multimode optical system. In particular, we considered a square lattice of optical fibers. We aimed to answer whether we can infer information about the thermalization of optical modes through the thermalization of two-level atoms. After averaging over the set of modes, the dynamic of the two-level system is free of quantum revivals, and that is the signature of thermalization. We showed that the temperature of the two-level system increases with the temperature of optical modes and mean photon number. In the high-temperature limit of optical modes, the temperature of the level system tends to be infinity, and level populations are equal.

Magnetoelasticity plays a crucial role in numerous magnetic phenomena, including magnetocalorics, magnon excitation via acoustic waves, and ultrafast demagnetization/Einstein-de Haas effect. Despite a long-standing discussion on anisotropy-mediated magnetoelastic interactions of relativistic origin, including \textit{ab-initio} calculations, the exchange-mediated magnetoelastic parameters within an atomistic framework have only recently begun to be investigated. As a result, many of their behaviors and values for real materials remain poorly understood. Therefore, by using a proposed simple modification of the embedded cluster approach that reduces the computational complexity, we critically analyze the properties of exchange-mediated spin-lattice coupling parameters for elemental $3d$ ferromagnets (bcc Fe, fcc Ni, and fcc Co), comparing methods used for their extraction and relating their realistic values to symmetry considerations and orbitally-decomposed contributions. Additionally, we investigate the effects of noncollinearity (spin temperature) and applied pressure on these parameters. For Fe, we find that single-site rotations, associated with spin temperatures around $\sim100$ K, induce significant modifications, particularly in Dzyaloshinskii-Moriya-type couplings; in contrast, such interactions in Co and Ni remain almost configuration independent. Moreover, we demonstrate a notable change in the exchange-mediated magnetoelastic constants for Fe under isostatic compression. Finally, the conversion between atomistic, quantum-mechanically derived parameters and the phenomenological magnetoelastic theory is discussed, which can be an useful tool towards larger and more realistic dynamics simulations involving coupled subsystems.

The anti-Stoner excitations are a spin-flips in which, effectively, an electron is promoted from a minority to a majority spin state, i.e., complementary to Stoner excitations and spin-waves. Since their spectral power is negligible in strong itinerant ferromagnets and they are identically absent in the ferromagnetic Heisenberg model, their properties and role in correlating electrons were hardly investigated so far. On the other hand, they are present in weak ferromagnets, fcc Ni being a prominent example, and both types of spin-flips (down-to-up and up-to-down) must be treated on the equal footing in systems with the degenerate spin up and down bands, in particular antiferromagnets in which case we choose CrSb as a model system. For these two materials we evaluate the strength of the effective interaction between the quasiparticles and the gas of virtual spin-flip excitations. To this end, we compute the corresponding self-energy taking advantage of our novel efficient \textit{ab initio} numerical scheme. We find that in Ni the band-structure renormalization due to the anti-Stoner processes is weaker than the one due to Stoner-type magnons in the majority spin channel but the two become comparable in the minority one. The effect can be traced back primarily to the spectral strength of the respective spin excitations and the densities of the final available quasiparticle states in the scattering process. For the antiferromagnet, the situation is more complex and we observe that the electron-magnon interaction is sensitive not only to these densities of states but critically to the spatial shapes of the coupling magnonic modes as well.

Success of machine learning (ML) in the modern world is largely determined by abundance of data. However at many industrial and scientific problems, amount of data is limited. Application of ML methods to data-scarce scientific problems can be made more effective via several routes, one of them is equivariant neural networks possessing knowledge of symmetries. Here we suggest that combination of symmetry-aware invariant architectures and stacks of dilated convolutions is a very effective and easy to implement receipt allowing sizable improvements in accuracy over standard approaches. We apply it to representative physical problems from different realms: prediction of bandgaps of photonic crystals, and network approximations of magnetic ground states. The suggested invariant multiscale architectures increase expressibility of networks, which allow them to perform better in all considered cases., Comment: 14 pages, 10 figures

The primary obstacle in the field of quantum thermodynamics revolves around the development and practical implementation of quantum heat engines operating at the nanoscale. One of the key challenges associated with quantum working bodies is the occurrence of "quantum friction," which refers to irreversible wasted work resulting from quantum inter-level transitions. Consequently, the construction of a reversible quantum cycle necessitates the utilization of adiabatic shortcuts. However, the experimental realization of such shortcuts for realistic quantum substances is exceedingly complex and often unattainable. In this study, we propose a quantum heat engine that capitalizes on the plasmonic skyrmion lattice. Through rigorous analysis, we demonstrate that the quantum skyrmion substance, owing to its topological protection, exhibits zero irreversible work. Consequently, our engine operates without the need for adiabatic shortcuts. We checked by numerical calculations and observed that when the system is in the quantum skyrmion phase, the propagated states differ from the initial states only by the geometricl and dynamical phases. The adiabacit evoluation leads to the zero transition matrix elements and zero irreversible work. By employing plasmonic mods and an electric field, we drive the quantum cycle. The fundamental building blocks for constructing the quantum working body are individual skyrmions within the plasmonic lattice. As a result, one can precisely control the output power of the engine and the thermodynamic work accomplished by manipulating the number of quantum skyrmions present.

We study the topological entanglement entropy and scalar chirality of a topologically ordered skyrmion formed in a two-dimensional triangular lattice. Scalar chirality remains a smooth function of the magnetic field in both helical and quantum skyrmion phases. In contrast, topological entanglement entropy remains almost constant in the quantum skyrmion phase, whereas it experiences enhanced fluctuations in the helical phase. Therefore, topological entanglement entropy is an effective tool to distinguish between the two phases and pinpoint the quantum phase transition in the system.

Topological semimetals with massless Dirac and Weyl fermions represent the forefront of quantum materials research. In two dimensions (2D), a peculiar class of fermions that are massless in one direction and massive in the perpendicular direction was predicted sixteen years ago. These highly exotic quasiparticles - the semi-Dirac fermions - ignited intense theoretical and experimental interest but remain undetected. Using magneto-optical spectroscopy, we demonstrate the defining feature of semi-Dirac fermions - $B^{2/3}$ scaling of Landau levels - in a prototypical nodal-line metal ZrSiS. In topological metals, including ZrSiS, nodal-lines extend the band degeneracies from isolated points to lines, loops or even chains in the momentum space. With $\textit{ab initio}$ calculations and theoretical modeling, we pinpoint the observed semi-Dirac spectrum to the crossing points of nodal-lines in ZrSiS. Crossing nodal-lines exhibit a continuum absorption spectrum but with singularities that scale as $B^{2/3}$ at the crossing. Our work sheds light on the hidden quasiparticles emerging from the intricate topology of crossing nodal-lines and highlights the potential to explore quantum geometry with linear optical responses.

Fractional charges are one of the wonders of the fractional quantum Hall effect, a liquid of strongly correlated electrons in a large magnetic field. Fractional excitations are also anticipated in two-dimensional crystals of non-interacting electrons under time-reversal symmetry, as bound states of a rotating bond order known as Kekul\'e vortex. However, the physical mechanisms inducing such topological defects remain elusive, preventing experimental realisations. Here, we report the observation of Kekul\'e vortices in the local density of states of graphene under time-reversal symmetry. The vortices result from intervalley scattering on chemisorbed hydrogen adatoms and have a purely electronic origin. Their 2{\pi} winding is reminiscent of the Berry phase {\pi} of the massless Dirac electrons. Remarkably, we observe that point scatterers with different symmetries such as divacancies can also induce a Kekul\'e bond order without vortex. Therefore, our local-probe study further confirms point defects as versatile building blocks for the control of graphene's electronic structure by kekul\'e order.

Quantum skyrmionic phase is modelled in a 2D helical spin lattice. This topological skyrmionic phase retains its nature in a large parameter space before moving to a ferromagnetic phase. Next nearest-neighbour interaction improves the stability and it also causes a shift of the topological phase in the parameter space. Nonanalytic behaviour of the rate function observed, when the system which is initially in a quantum skyrmion phase is quenched to a trivial quantum ferromagnetic phase, indicates a dynamical quantum phase transition. Dynamical quantum phase transition is absent when the system initially in a skyrmion phase is quenched to a helical phase.

The progress in two-dimensional materials has led to rapid experimental developments in quantum plasmonics, where light is manipulated using plasmons. Although numerical methods can be used to quantitatively describe plasmons in spatially inhomogeneous systems, they are limited to relatively small setups. Here, we present a novel semi-analytical method to describe plasmons in two-dimensional inhomogeneous media within the framework of the Random Phase Approximation (RPA). Our approach is based on the semiclassical approximation, which is formally applicable when the length scale of the inhomogeneity is much larger than the plasmon wavelength. We obtain an effective classical Hamiltonian for quantum plasmons by first separating the in-plane and out-of-plane degrees of freedom and subsequently employing the semiclassical Ansatz for the electrostatic plasmon potential. We illustrate this general theory by considering scattering of plasmons by radially symmetric inhomogeneities. We derive a semiclassical expression for the differential scattering cross section and compute its numerical values for a specific model of the inhomogeneity., Comment: 28 pages, 9 figures

In this communication, we study the level-spectra statistics when a noninteracting electron gas is confined in \textit{Sierpi\'{n}ski Carpet} (\textit{SC}) lattices. These \textit{SC} lattices are constructed under two representative patterns of the $self$ and $gene$ patterns, and classified into two subclass lattices by the area-perimeter scaling law. By the singularly continuous spectra and critical traits using two level-statistic tools\iffalse the nearest spacing distribution and alternative gap-ratio distribution\fi, we ascertain that both obey the critical phase due to broken translation symmetry and the long-range order of scaling symmetry. The Wigner-like conjecture is confirmed numerically since both belong to the Gaussian orthogonal ensemble. An analogy was observed in a quasiperiodic lattice~\cite{Zhong1998Level}. In addition, this critical phase isolates the crucial behavior near the metal-insulator transition edge in Anderson model. The lattice topology of the self-similarity feature can induce level clustering behavior., Comment: 11 pages, 6 figures, 2 Tables

We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder DMFT approach together with the random phase approximation result for the Heisenberg model, we obtain bilinear exchange interactions. We show that the earlier obtained result of Stepanov et al. [Phys. Rev. Lett. 121, 037204 (2018); Phys. Rev. B 105, 155151 (2022)] corresponds to considering individual magnetic moments in each orbital in the leading-order approximation in the non-local correlations. We consider a more general approach and apply it to evaluate the effective magnetic parameters of iron and nickel. We show that the analysis, based on the inverse orbital-summed susceptibilities, yields reasonable results for both, weak and strong magnets. For iron we find, in the low-temperature limit, the exchange interaction $J_0\simeq 0.20$ eV, while for nickel we obtain $J_0\simeq 1.2$ eV. The considered method also allows one to describe the spin-wave dispersion at temperatures $T\sim T_C$, which is in agreement with the experimental data., Comment: 10+3 pages, 6+5 figures

We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex quantities with quantities from time dependent density functional theory. This results in a simple and affordable algorithm which allows us to consider more complex materials than those usually studied in this context ($3d$ ferromagnets) while still being able to account for the non-locality of the self energy. Furthermore, our approach allows for a relatively simple way to incorporate self-consistency. Our results are in a good agreement with experimental and theoretical findings for iron and nickel. Especially the experimental exchange splitting of nickel is predicted accurately within our theory. Additionally, we study the halfmetallic ferromagnet NiMnSb concerning its non-qusiparticle states appearing in the bandgap due to spin-flip excitations.

Bottom-up quantum simulators have been developed to quantify the role of various interactions, dimensionality, and structure in creating electronic states of matter. Here, we demonstrated a solid-state quantum simulator emulating molecular orbitals, based solely on positioning individual cesium atoms on an indium antimonide surface. Using scanning tunneling microscopy and spectroscopy, combined with ab initio calculations, we showed that artificial atoms could be made from localized states created from patterned cesium rings. These artificial atoms served as building blocks to realize artificial molecular structures with different orbital symmetries. These corresponding molecular orbitals allowed us to simulate 2D structures reminiscent of well known organic molecules. This platform could further be used to monitor the interplay between atomic structures and the resulting molecular orbital landscape with sub-molecular precision.

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., Comment: 15 pages, 10 figures

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 $\tilde{\mu}_C^*$, which is larger than the commonly adopted retarded Tolmachev-Morel-Anderson pseudopotential $\mu^*_C$. To understand this, we analyze the Bethe-Salpeter equation describing the screening of Coulomb interaction in the superconducting state and obtain an expression for $\tilde{\mu}_C^*$, 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., Comment: 9 pages, 7 figures

Strongly correlated solids are extremely complex and fascinating quantum systems, where new states continue to emerge, especially when interaction with light triggers interplay between them. In this interplay, sub-laser-cycle electron response is particularly attractive as a tool for ultrafast manipulation of matter at PHz scale. Here we introduce a new type of non-linear multidimensional spectroscopy, which allows us to unravel the sub-cycle dynamics of strongly correlated systems interacting with few-cycle infrared pulses and the complex interplay between different correlated states evolving on the sub-femtosecond time-scale. We demonstrate that single particle sub-cycle electronic response is extremely sensitive to correlated many-body dynamics and provides direct access to many body response functions. For the two-dimensional Hubbard model under the influence of ultra-short, intense electric field transients, we demonstrate that our approach can resolve pathways of charge and energy flow between localized and delocalized many-body states on the sub-cycle time scale and follow the creation of a highly correlated state surviving after the end of the laser pulse. Our findings open a way towards a regime of imaging and manipulating strongly correlated materials at optical rates, beyond the multi-cycle approach employed in Floquet engineering, with the sub-cycle response being a key tool for accessing many body phenomena., Comment: 10 pages, 4, figures, Methods (5 pages), Supplementary information (4 figures, 4 pages)

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., Comment: 97 pages, 21 figures

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 $U-\mu$ 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., Comment: 25 pages, 28 figures

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.

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., Comment: 7 pages, 5 figures

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.

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.

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., Comment: Contribution for the JETP special issue in honor of I.E. Dzyaloshinskii's 90th birthday

Stabilization of unusual spin-orbit driven magnetic orderings are achieved for chains of Mn atoms deposited on a W(110) substrate. First-principles electronic structure calculations show that the ground state spin configuration is non-collinear, forming spirals as a result of a competition between nearest and next-nearest neighbour exchange interactions. The orbital magnetic moments are also found to exhibit non-collinear ordering, that interestingly for some systems is incommensurate with the spin arrangement. We attribute such an exotic behaviour to the competition between the and spin-orbital interaction and crystal-field splitting effects. Model calculations based on this assumption reproduce the main findings observed in the first-principles calculations.

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., Comment: 13 pages, 7 figures

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., Comment: This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in Nano Letters, copyright \c{opyright} American Chemical Society after peer review

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., Comment: 11 pages, 9 figures

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., Comment: 6 pages, 5 figures

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., Comment: 6 pages, 4 figures

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.

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., Comment: The paper was partially rewritten. New results on measurements of the quantum skyrmion state with a quantum computer simulator were added

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.

We present the results of ab initio modeling of structure of dilute Ti-Fe, a typical representative of quenched Ti-based transition-metal alloys. We have demonstrated that beyond the solubility limit this alloy cannot be described in common terms of substitutional and interstitial alloys. Instead, very stable local clusters are formed in both low-temperature hcp and high-temperature bcc phases of alloys, with almost identical local structures. This gives an example of geometrically frustrated state and explains unusual concentration behavior of M\"ossbauer spectra discovered long ago for this system., Comment: 11 pages 5 figures accepted in J. Phys.: Materials

Few-layer CrI$_3$ is the most known example among two-dimensional (2D) ferromagnets, which have attracted growing interest in recent years. Despite considerable efforts and progress in understanding the properties of 2D magnets both from theory and experiment, the mechanism behind the formation of in-plane magnetic ordering in chromium halides is still under debate. Here, we propose a microscopic orbitally-resolved description of ferromagnetism in monolayer CrI$_3$. Starting from first-principles calculations, we construct a low-energy model for the isotropic Heisenberg exchange interactions. We find that there are two competing contributions to the long-range magnetic ordering in CrI$_3$: (i) Antiferromagnetic Anderson's superexchange between half-filled $t_{2g}$ orbitals of Cr atoms; and (ii) Ferromagnetic exchange governed by the Kugel-Khomskii mechanism, involving the transitions between half-filled $t_{2g}$ and empty $e_g$ orbitals. Using numerical calculations, we estimate the exchange interactions in momentum-space, which allows us to restore the spin-wave spectrum, as well as estimate the Curie temperature. Contrary to the nearest-neighbor effective models, our calculations suggest the presence of sharp resonances in the spin-wave spectrum at 5--7 meV, depending on the vertical bias voltage. Our estimation of the Curie temperature in monolayer CrI$_3$ yields 55--65 K, which is in good agreement with experimental data.

Despite being only one-atom thick, defect-free graphene is considered to be completely impermeable to all gases and liquids. This conclusion is based on theory and supported by experiments that could not detect gas permeation through micrometre-size membranes within a detection limit of 10^5 to 10^6 atoms per second. Here, using small monocrystalline containers tightly sealed with graphene, we show that defect-free graphene is impermeable with an accuracy of eight to nine orders of magnitude higher than in the previous experiments. We could discern permeation of just a few helium atoms per hour, and this detection limit is also valid for all other tested gases (neon, nitrogen, oxygen, argon, krypton and xenon), except for hydrogen. Hydrogen shows noticeable permeation, even though its molecule is larger than helium and should experience a higher energy barrier. The puzzling observation is attributed to a two-stage process that involves dissociation of molecular hydrogen at catalytically active graphene ripples, followed by adsorbed atoms flipping to the other side of the graphene sheet with a relatively low activation energy of about 1.0 electronvolt, a value close to that previously reported for proton transport. Our work provides a key reference for the impermeability of two-dimensional materials and is important from a fundamental perspective and for their potential applications.

Gate-induced magnetic switching in bilayer CrI$_3$ has opened new ways for the design of novel low-power magnetic memories based on van der Waals heterostructures. The proposed switching mechanism seems to be fully dominated by electrostatic doping. Here we explain, by first-principle calculations, the ferromagnetic transition in doped bilayer CrI$_3$. For the case of a very small electron doping, our calculations predict the formation of magnetic polarons ("ferrons", "fluctuons") where the electron is self-locked in a ferromagnetic droplet in an antiferromagnetic insulating matrix. The self-trapping of holes is impossible, at least, within our approximation., Comment: 5 pages, 5 figures

Giant Gilbert damping anisotropy is identified as a signature of strong Rashba spin-orbit coupling in a two-dimensional antiferromagnet on a honeycomb lattice. The phenomenon originates in spin-orbit induced splitting of conduction electron subbands that strongly suppresses certain spin-flip processes. As a result, the spin-orbit interaction is shown to support an undamped non-equilibrium dynamical mode that corresponds to an ultrafast in-plane N\'eel vector precession and a constant perpendicular-to-the-plane magnetization. The phenomenon is illustrated on the basis of a two dimensional $s$-$d$ like model. Spin-orbit torques and conductivity are also computed microscopically for this model. Unlike Gilbert damping these quantities are shown to reveal only a weak anisotropy that is limited to the semiconductor regime corresponding to the Fermi energy staying in a close vicinity of antiferromagnetic gap., Comment: 12 pages, 3 figures

Ji et al. report performing X-ray diffraction on hydrogen compressed to over 250 GPa (https://doi.org/10.1038/s41586-019-1565-9). It is a remarkable technical achievement. However, the experimental data presented and discussed in the paper do not support the main conclusion that hydrogen undergoes an isostructural phase transition and preserves the hexagonal close packed (hcp) structure up to the highest pressure achieved. The behavior of compressed hydrogen in the studied pressure range cannot be explained by electronic topological transition (ETT), as claimed in the paper., Comment: 3 pages, 1 figure

Electronic band structures dictate the mechanical, optical and electrical properties of crystalline solids. Their experimental determination is therefore of crucial importance for technological applications. While the spectral distribution in energy bands is routinely measured by various techniques, it is more difficult to access the topological properties of band structures such as the Berry phase {\gamma}. It is usually thought that measuring the Berry phase requires applying external electromagnetic forces because these allow realizing the adiabatic transport on closed trajectories along which quantum mechanical wave-functions pick up the Berry phase. In graphene, the anomalous quantum Hall effect results from the Berry phase {\gamma} = {\pi} picked up by massless relativistic electrons along cyclotron orbits and proves the existence of Dirac cones. Contradicting this belief, we demonstrate that the Berry phase of graphene can be measured in absence of any external magnetic field. We observe edge dislocations in the Friedel oscillations formed at hydrogen atoms chemisorbed on graphene. Following Nye and Berry in describing these topological defects as phase singularities of complex fields, we show that the number of additional wave-fronts in the dislocation is a real space measurement of the pseudo spin winding, i.e. graphene's Berry phase. Since the electronic dispersion can also be retrieved from Friedel oscillations, our study establishes the electronic density as a powerful observable to determine both the dispersion relation and topological properties of wavefunctions. This could have profound consequences for the study of the band-structure topology of relativistic and gapped phases in solids., Comment: Supplementary information available at Nature's web site

Exotic ordered ground states driven by electronic correlations are expected to be induced in monolayer graphene when doped to the Van Hove singularity. Such doping levels are reached by intercalating Gd in graphene on SiC(0001), resulting in a strong homogeneity and stability. The electronic spectrum now exhibits severe renormalizations. Flat bands develop which is driven by electronic correlations according to our theoretical studies. Due to strong electron-phonon coupling in this regime, polaron replica bands develop. Thus, interesting ordered ground states should be made accessible.

We show that hole states in recently discovered single-layer InSe are strongly renormalized by the coupling with acoustic phonons. The coupling is enhanced significantly at moderate hole doping ($\sim$10$^{13}$ cm$^{-2}$) due to hexagonal warping of the Fermi surface. While the system remains dynamically stable, its electron-phonon spectral function exhibits sharp low-energy resonances, leading to the formation of satellite quasiparticle states near the Fermi energy. Such many-body renormalization is predicted to have two important consequences. First, it significantly suppresses charge carrier mobility reaching $\sim$1 cm$^2$V$^{-1}$s$^{-1}$ at $100$ K in a freestanding sample. Second, it gives rise to unusual temperature-dependent optical excitations in the midinfrared region. Relatively small charge carrier concentrations and realistic temperatures suggest that these excitations may be observed experimentally., Comment: Final version, minor changes. 8 pages incl. Supplemental Material, 5 figures

In this paper we study how dynamical chiral symmetry breaking is affected by nonzero chiral chemical potential in Dirac semimetals. To perform this study we applied lattice quantum Monte Carlo simulations of Dirac semimetals. Within lattice simulation we calculated the chiral condensate for various fermion masses, the chiral chemical potentials and effective coupling constants. For all parameters under consideration we have found that the chiral condensate is enhanced by chiral chemical potential. Thus our results confirms that in Dirac semimetals the chiral chemical potential plays a role of the catalyst of the dynamical chiral symmetry breaking., Comment: 11 pages, 3 figures

In contrast to the Hubbard model, the extended Hubbard model, which additionally accounts for non-local interactions, lacks systemic studies of thermodynamic properties especially across the metal-insulator transition. Using a variational principle, we perform such a systematic study and describe how non-local interactions screen local correlations differently in the Fermi-liquid and in the insulator. The thermodynamics reveal that non-local interactions are at least in parts responsible for first-order metal-insulator transitions in real materials., Comment: 19 pages, 9 figures. Resubmission to SciPost

An optical Second-Harmonic Generation (SHG) allows to probe various structural and symmetry-related properties of materials, since it is sensitive to the inversion symmetry breaking in the system. Here, we investigate the SHG response from a single layer of graphene disposed on an insulating hexagonal Boron Nitride (hBN) and Silicon Carbide (SiC) substrates. The considered systems are described by a non-interacting tight-binding model with a mass term, which describes a non-equivalence of two sublattices of graphene when the latter is placed on a substrate. The resulting SHG signal linearly depends on the degree of the inversion symmetry breaking (value of the mass term) and reveals several resonances associated with the band gap, van Hove singularity, and band width. The difficulty in distinguishing between SHG signals coming from the considered heterostrusture and environment (insulating substrate) can be avoided applying a homogeneous magnetic field. The latter creates Landau levels in the energy spectrum and leads to multiple resonances in the SHG spectrum. Position of these resonances explicitly depends on the value of the mass term. We show that at energies below the band-gap of the substrate the SHG signal from the massive graphene becomes resonant at physically relevant values of the applied magnetic field, while the SHG response from the environment stays off-resonant.

The magnetic susceptibility of an ensemble of clean metallic nanoparticles is shown to change from paramagnetic to diamagnetic one with the onset of spin-orbit interaction. The effect is quantified on the basis of symmetry analysis with the help of the random matrix theory. In particular, the magnetic susceptibility is investigated as the function of symmetry breaking parameter representing magnetic flux in the crossover from symplectic to unitary and from orthogonal to unitary ensembles. Corresponding analytical and numerical results provide a qualitative explanation to the experimental data on diamagnetism of an ensemble of gold nanorods., Comment: 6 pages, 5 figures; extended version

Out-of-plane vibrations are considered as the dominant factor limiting the intrinsic carrier mobility of suspended two-dimensional materials at low carrier concentrations. Anharmonic coupling between in-plane and flexural phonon modes is usually excluded from the consideration. Here we present a theory for the electron-phonon scattering, in which the anharmonic coupling between acoustic phonons is systematically taken into account. Our theory is applied to the typical group V two-dimensional semiconductors: hexagonal phosphorus, arsenic, and antimony. We find that the role of the flexural modes is essentially suppressed by their coupling with in-plane modes. At dopings lower than 10$^{12}$ cm$^{-2}$ the mobility reduction does not exceed 30\%, being almost independent of the concentration. Our findings suggest that compared to in-plane phonons, flexural phonons are considerably less important in the electronic transport of two-dimensional semiconductors, even at low carrier concentrations., Comment: Final version, 11 pages, 5 figures

The Dual Boson approach to strongly correlated systems generally involves a dynamic (frequency-dependent) interaction in the auxiliary impurity model. In this work, we explore the consequences of forcing this interaction to be instantaneous (frequency-independent) via the use of a self-consistency condition on the instantaneous susceptibility. The result is a substantial simplification of the impurity model, especially with an eye on realistic multiband implementations, while keeping desireable properties of the Dual Boson approach, such as the charge conservation law, intact. We show and illustrate numerically that this condition enforces the absence of phase transitions in finite systems, as should be expected from general physical considerations, and respects the Mermin-Wagner theorem. In particular, the theory does not allow the metal to insulator phase transition associated with the formation of the magnetic order in the two-dimensional system. At the same time, the metal to charge ordered phase transition is allowed, as it is not associated with the spontaneous breaking of a continuous symmetry, and is accurately captured by the introduced approach.

Skyrmions in condensed matter physics appear as classical topological spin structures. This nontrivial state can be obtained solving the corresponding micromagnetic model, where the magnetization is treated as a continuous classical vector field. Here, we introduce a new concept of quantum skyrmions of a nanoscale size. This distinct magnetic state can be formed in spin-1/2 low dimensional magnets characterized by a strong Dzyaloshinskii-Moriya interaction. This concept can also be applied to usual spin systems characterized by a nonzero exchange interaction if the quantum solution of the problem is accessible. To perform a complete characterization of such a quantum nanoskyrmion state, we analyze basis functions giving the largest contribution to the ground state at different values of external magnetic field and temperature. We observe that the quantum skyrmionic state is stabilized even when the corresponding classical skyrmionic solution has already undergone a phase transition towards the polarized ferromagnetic state.