arXiv subjects

Mikhail I. Katsnelson

Publications and source records attributed to Mikhail I. Katsnelson.

At least 91 records · Page 5Linked to original sources

arXiv2021

Electronic and Optical properties of transition metal dichalcogenides under symmetric and asymmetric field-effect doping

Doping via electrostatic gating is a powerful and widely used technique to tune the electron densities in layered materials. The microscopic details of how these setups affect the layered material are, however, subtle and call for careful theoretical treatments. Using semiconducting monolayers of transition metal dichalcogenides (TMDs) as prototypical systems affected by electrostatic gating, we show that the electronic and optical properties change indeed dramatically when the gating geometry is properly taken into account. This effect is implemented by a self-consistent calculation of the Coulomb interaction between the charges in different sub-layers within the tight-binding approximation. Thereby we consider both, single- and double-sided gating. Our results show that, at low doping levels of $10^{13}$ cm$^{-2}$, the electronic bands of monolayer TMDs shift rigidly for both types of gating, and subsequently undergo a Lifshitz transition. When approaching the doping level of $10^{14}$ cm$^{-2}$, the band structure changes dramatically, especially in the case of single-sided gating where we find that monolayer \ce{MoS2} and \ce{WS2} become indirect gap semiconductors. The optical conductivities calculated within linear response theory also show clear signatures of these doping-induced band structure renormalizations. Our numerical results based on light-weighted tight-binding models indicate the importance of electronic screening in doped layered structures, and pave the way for further understanding gated super-lattice structures formed by mutlilayers with extended Moiré pattern.

cond-mat.mes-hall↗

arXiv2021

Quantifying the interplay between fine structure and geometry of an individual molecule on a surface

The pathway toward the tailored synthesis of materials starts with precise characterization of the conformational properties and dynamics of individual molecules. Electron spin resonance based scanning tunneling microscopy can potentially address molecular structure with unprecedented resolution. Here, we determine the fine structure and geometry of an individual TiH molecule, utilizing a combination of a newly developed mK ESR-STM in a vector magnetic field and ab initio approaches. We demonstrate a strikingly large anisotropy of the g-tensor unusual for a spin doublet ground state, resulting from a non-trivial orbital angular momentum stemming from the molecular ground state. We quantify the relationship between the resultant fine structure, hindered rotational modes, and orbital excitations. Our model system provides new avenues to determine the structure and dynamics of individual molecules.

cond-mat.mes-hall↗

arXiv2020

Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials

Despite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remain elusive. Using CrI$_3$ as a model system, we show that the calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron scattering measurements. Remarkably, this approach identifies an unreported correlation-enhanced interlayer super-superexchange, which rotates the magnon Dirac lines off, and introduces a gap along, the high-symmetry $Γ$-$K$-$M$ path. This discovery provides a different perspective on the gap opening mechanism observed in CrI$_3$, which was previously associated with spin-orbit coupling through the Dzyaloshinskii-Moriya interaction or Kitaev interaction. Our observation elucidates the critical role of electron correlations on the spin ordering and spin dynamics in magnetic van der Waals materials and demonstrates the necessity of explicit treatment of electron correlations in the broad family of 2D magnetic materials.

cond-mat.mtrl-sci↗

arXiv2020

Thermal ripples in bilayer graphene

We study thermal fluctuations of a free-standing bilayer graphene subject to vanishing external tension. Within a phenomenological theory, the system is described as a stack of two continuum crystalline membranes, characterized by finite elastic moduli and a nonzero bending rigidity. A nonlinear rotationally-invariant model guided by elasticity theory is developed to describe interlayer interactions. After neglection of in-plane phonon nonlinearities and anharmonic interactions involving interlayer shear and compression modes, an effective theory for soft flexural fluctuations of the bilayer is constructed. The resulting model, neglecting anisotropic interactions, has the same form of a well-known effective theory for out-of-plane fluctuations in a single-layer membrane, but with a strongly wave-vector dependent bare bending rigidity. Focusing on AB-stacked bilayer graphene, parameters governing interlayer interactions in the theory are derived by first-principles calculations. Statistical-mechanical properties of interacting flexural fluctuations are then calculated by a numerical iterative solution of field-theory integral equations within the self-consistent screening approximation (SCSA). The bare bending rigidity in the considered model exhibits a crossover between a long-wavelength regime governed by in-plane elastic stress and a short wavelength region controlled by monolayer curvature stiffness. Interactions between flexural fluctuations drive a further crossover between a harmonic and a strong-coupling regime, characterized by anomalous scale invariance. The overlap and interplay between these two crossover behaviors is analyzed at varying temperatures.

cond-mat.mes-hall↗

arXiv2020

Multi-scale structural complexity of natural patterns

Complexity of patterns is a key information for human brain to differ objects of about the same size and shape. Like other innate human senses, the complexity perception cannot be easily quantified. We propose a transparent and universal machine method for estimating structural (effective) complexity of two- and three-dimensional patterns that can be straightforwardly generalized onto other classes of objects. It is based on multi-step renormalization of the pattern of interest and computing the overlap between neighboring renormalized layers. This way, we can define a single number characterizing the structural complexity of an object. We apply this definition to quantify complexity of various magnetic patterns and demonstrate that not only does it reflect the intuitive feeling of what is "complex" and what is "simple", but also can be used to accurately detect different phase transitions and gain information about dynamics of non-equilibrium systems. When employed for that, the proposed scheme is much simpler and numerically cheaper than the standard methods based on computing correlation functions or using machine learning techniques.

nlin.PS↗

arXiv2020

Partial spectral flow and the Aharonov-Bohm effect in graphene

We study the Aharonov-Bohm effect in an openended tube made of a graphene sheet whose dimensions are much larger than the interatomic distance in graphene. An external magnetic field vanishes on and in the vicinity of the graphene sheet and its flux through the tube is adiabatically switched on. It is shown that, in the process, the energy levels of the tight-binding Hamiltonian of pi-electrons unavoidably cross the Fermi level, which results in the creation of electron-hole pairs. The number of pairs is proven to be equal to the number of magnetic flux quanta of the external field. The proof is based on the new notion of partial spectral flow, which generalizes the ordinary spectral flow already having well-known applications (such as the Kopnin forces in superconductors and superfluids) in condensed matter physics.

math-ph↗

arXiv2020

Dual fermion method as a prototype of generic reference-system approach for correlated fermions

We present a purely diagrammatic derivation of the dual fermion scheme [Phys. Rev. B 77 (2008) 033101]. The derivation makes particularly clear that a similar scheme can be developed for an arbitrary reference system provided it has the same interaction term as the original system. Thereby no restrictions are imposed by the locality of the reference problem or by the nature of the original problem as a lattice one. We present new arguments in favour of keeping the dual denominator in the expression for the lattice self-energy independently of the truncation of the dual interaction. As an example we present the computational results for the half-filled 2D Hubbard model with the choice of a $2\times2$ plaquette with periodic boundary conditions as a reference system. We observe that obtained results are in a good agreement with numerically exact lattice quantum Monte Carlo data.

cond-mat.str-el↗

arXiv2020

Control of magnetic interactions between surface adatoms via orbital repopulation

We propose a reversible mechanism for switching Heisenberg-type exchange interactions between deposited transition metal adatoms from ferromagnetic to antiferromagnetic. Using first-principles calculations, we show that this mechanism can be realized for cobalt atoms on the surface of black phosphorus by making use of electrically-controlled orbital repopulation, as recently demonstrated by scanning probe techniques [Nat. Commun. 9, 3904 (2018)]. We find that field-induced repopulation not only affects the spin state, but also causes considerable modification of exchange interaction between adatoms, including its sign. Our model analysis demonstrates that variable adatom-substrate hybridization is a key factor responsible for this modification. We perform quantum simulations of inelastic tunneling characteristics and discuss possible ways to verify the proposed mechanism experimentally.

cond-mat.str-el↗

arXiv2020

Punctuated equilibrium as the default mode of evolution of large populations on fitness landscapes dominated by saddle points in the weak-mutation limit

Punctuated equilibrium is a mode of evolution in which phenetic change occurs in rapid bursts that are separated by much longer intervals of stasis during which mutations accumulate but no major phenotypic change occurs. Punctuated equilibrium has been originally proposed within the framework of paleobiology, to explain the lack of transitional forms that is typical of the fossil record. Theoretically, punctuated equilibrium has been linked to self-organized criticality (SOC), a model in which the size of avalanches in an evolving system is power-law distributed, resulting in increasing rarity of major events. We show here that, under the weak-mutation limit, a large population would spend most of the time in stasis in the vicinity of saddle points in the fitness landscape. The periods of stasis are punctuated by fast transitions, in lnNe time (Ne, effective population size), when a new beneficial mutation is fixed in the evolving population, which moves to a different saddle, or on much rarer occasions, from a saddle to a local peak. Thus, punctuated equilibrium is the default mode of evolution under a simple model that does not involve SOC or other special conditions.

q-bio.PE↗

arXiv2020

Unconventional magnetism and electronic state in frustrated layered system PdCrO$_2$

First-principles calculations and a model consideration of magnetically frustrated layered material PdCrO$_2$ are performed. The results on the exchange parameters are in agreement with the experimental data on the Curie-Weiss temperature ($θ$). We show that experimentally observed strong suppression of the Néel temperature ($T_N$) in comparison with the Curie-Weiss temperature is due to three main factors. First, as expected, this is connected with the layered structure and relatively small exchange interaction along the $c$ axis. Second, deformation of the ideal in-plane 120$^{\circ}$ magnetic structure is crucial to provide finite $T_N$ value. However, these two factors are still insufficient to explain low $T_N$ and the large frustration factor $|θ|/T_N$. Thus, we suggest a scenario of an exotic non-Fermi-liquid state in PdCrO$_2$ above $T_N$ within the frameworks of the Anderson lattice model, which seems to explain qualitatively all its main peculiarities.

cond-mat.str-el↗

arXiv2020

Nonequilibrium dual-boson approach

We develop nonequilibrium auxiliary quantum master equation dual boson method (aux-DB), and argue that it presents a convenient way to describe steady states of correlated impurity models (such as single molecule optoelectronic devices) where electron and energy transport should be taken into account. The aux-DB is shown to provide high accuracy with relatively low numerical cost. Theoretical analysis is followed by illustrative simulations within generic two-level junction model, where the new scheme is benchmarked against numerically exact results.

cond-mat.mes-hall↗

arXiv2020

Linearized spectral decimation in fractals

In this article we study the energy level spectrum of fractals which have block-hierarchical structures. We develop a method to study the spectral properties in terms of linearization of spectral decimation procedure and verify it numerically. Our approach provides qualitative explanations for various spectral properties of self-similar graphs within the theory of dynamical systems, including power-law level-spacing distribution, smooth density of states and effective chaotic regime.

cond-mat.dis-nn↗

arXiv2020

Self-induced spin glass state in elemental and crystalline neodymium

Spin glasses are a highly complex magnetic state of matter, intricately linked to spin frustration and structural disorder. They exhibit no long-range order and exude aging phenomena, distinguishing them from quantum spin liquids. We report a new type of spin glass state, the spin-Q glass, observable in bulk-like crystalline metallic neodymium thick films. Using spin-polarized scanning tunneling microscopy combined with ab initio calculations and atomistic spin-dynamics simulations, we visualize the variations in atomic-scale non-collinear order and its response to magnetic field and temperature. We quantify the aging phenomena relating the glassiness to crystalline symmetry and the energy landscape. This result not only resolves the long-standing debate of the magnetism of neodymium, but also suggests that glassiness may arise in other magnetic solids lacking extrinsic disorder.

cond-mat.mtrl-sci↗

arXiv2020

Detecting quantum critical points in the $t-t'$ Fermi-Hubbard model via complex network theory

A considerable success in phenomenological description of high-T$_{\rm c}$ superconductors has been achieved within the paradigm of Quantum Critical Point (QCP) - a parental state of a variety of exotic phases that is characterized by dense entanglement and absence of well-defined quasiparticles. However, the microscopic origin of the critical regime in real materials remains an open question. On the other hand, there is a popular view that a single-band $t-t'$ Hubbard model is the minimal model to catch the main relevant physics of superconducting compounds. Here, we suggest that emergence of the QCP is tightly connected with entanglement in real space and identify its location on the phase diagram of the hole-doped $t-t'$ Hubbard model. To detect the QCP we study a weighted graph of inter-site quantum mutual information within a four-by-four plaquette that is solved by exact diagonalization. We demonstrate that some quantitative characteristics of such a graph, viewed as a complex network, exhibit peculiar behavior around a certain submanifold in the parametric space of the model. This method allows us to overcome difficulties caused by finite size effects and to identify the transition point even on a small lattice, where long-range asymptotics of correlation functions cannot be accessed.

cond-mat.str-el↗

arXiv2020

Electronic structure of 30° twisted double bilayer graphene

In this paper, the electronic properties of 30° twisted double bilayer graphene, which loses the translational symmetry due to the incommensurate twist angle, are studied by means of the tight-binding approximation. We demonstrate the interlayer decoupling in the low-energy region from various electronic properties, such as the density of states, effective band structure, optical conductivity and Landau level spectrum. However, at Q points, the interlayer coupling results in the appearance of new Van Hove singularities in the density of states, new peaks in the optical conductivity and importantly the 12-fold-symmetry-like electronic states. The k-space tight-binding method is adopted to explain this phenomenon. The electronic states at Q points show the charge distribution patterns more complex than the 30° twisted bilayer graphene due to the symmetry decrease. These phenomena appear also in the 30° twisted interface between graphene monolayer and AB stacked bilayer.

cond-mat.mtrl-sci↗

arXiv2020

Pressure and electric field dependence of quasicrystalline electronic states in 30$^{\circ}$ twisted bilayer graphene

30$^{\circ}$ twisted bilayer graphene demonstrates the quasicrystalline electronic states with 12-fold symmetry. These states are however far away from the Fermi level, which makes conventional Dirac fermion behavior dominating the low energy spectrum in this system. By using tight-binding approximation, we study the effect of external pressure and electric field on the quasicrystalline electronic states. Our results show that by applying the pressure perpendicular to graphene plane one can push the quasicrystalline electronic states towards the Fermi level. Then, the electron or hole doping of the order of $\sim$ $4\times10^{14}$ $cm^{-2}$ is sufficient for the coincidence of the Fermi level with these quasicrystalline states. Moreover, our study indicates that applying the electric field perpendicular to the graphene plane can destroy the 12-fold symmetry of these states and break the energy degeneracy of the 12-wave states, and it is easier to reach this in the conduction band than in the valence band. Importantly, the application of the pressure can recover the 12-fold symmetry of these states to some extent against the electric field. We propose a hybridization picture which can explain all these phenomena.

cond-mat.mtrl-sci↗

arXiv2020

Scaling behavior of crystalline membranes: an $ε$-expansion approach

We study the scaling behavior of two-dimensional (2D) crystalline membranes in the flat phase by a renormalization group (RG) method and an $ε$-expansion. Generalization of the problem to non-integer dimensions, necessary to control the $ε$-expansion, is achieved by dimensional continuation of a well-known effective theory describing out-of-plane fluctuations coupled to phonon-mediated interactions via a scalar composite field, equivalent for small deformations to the local Gaussian curvature. The effective theory, which will be referred to as Gaussian curvature interaction (GCI) model, is equivalent to theories of elastic $D$-dimensional manifolds fluctuating in a $(D + d_{c})$-dimensional embedding space in the physical case $D = 2$ for arbitrary $d_{c}$. For $D\neq 2$, instead, the GCI model is not equivalent to a direct dimensional continuation of elastic membrane theory and it defines an alternative generalization to generic internal dimension $D$. We calculate explicitly RG functions at two-loop order and determine the exponent $η$ characterizing the long-wavelength scaling of correlation functions to order $ε^{2}$ in an $ε=(4-D)$-expansion. The self-consistent screening approximation (SCSA) for the GCI model is shown to be exact to O($ε^{2}$). For $d_{c} = 1$, the O($ε^{2}$) correction is suppressed by a small numerical prefactor. As a result, despite the large value of $ε= 2$, extrapolation of the first and second order results to $D = 2$ leads to very close numbers, $η= 0.8$ and $η\simeq 0.795$. The calculated exponent values are close to earlier reference results obtained by non-perturbative RG, the SCSA and numerical simulations. These indications suggest that a perturbative analysis of the GCI model could provide an useful framework for accurate quantitative predictions of the scaling exponent even at $D = 2$.

cond-mat.stat-mech↗

arXiv2020

Phonon-mediated superconductivity in strongly correlated electron systems: a Luttinger-Ward functional approach

We use a Luttinger-Ward functional approach to study the problem of phonon-mediated superconductivity in electron systems with strong electron-electron interactions (EEIs). Our derivation does not rely on an expansion in skeleton diagrams for the EEI and the resulting theory is therefore nonperturbative in the strength of the latter. We show that one of the building blocks of the theory is the irreducible six-leg vertex related to EEIs. Diagrammatically, this implies five contributions (one of the Fock and four of the Hartree type) to the electronic self-energy, which, to the best of our knowledge, have never been discussed in the literature. Our approach is applicable to (and in fact designed to tackle superconductivity in) strongly correlated electron systems described by generic lattice models, as long as the glue for electron pairing is provided by phonons.

cond-mat.supr-con↗