arXiv subjects

Mikhail I. Katsnelson

Publications and source records attributed to Mikhail I. Katsnelson.

At least 55 records · Page 3Linked to original sources

arXiv2023

A Theory for Colors of Strongly Correlated Electronic Systems

Many strongly correlated transition metal insulators are colored, even though they have large fundamental band gaps and no quasi-particle excitations in the visible range. Why such insulators possess the colors they do poses a serious challenge for any many-body theory to reliably pick up the interactions responsible for the color. We pick two archetypal cases as examples: NiO with green color and MnF\textsubscript{2} with pink color. The body of literature around the collective charge transitions (excitons) that are responsible for the color in these and other strongly correlated systems, often fail to disentangle two important factors: what makes them form and what makes them optically bright. An adequate answer requires a theoretical approach able to compute such excitations in periodic crystals, reliably and without free parameters -- a formidable challenge. We employ two kinds of advanced \emph{ab initio} many body Green's function theories to investigate both optical and spin susceptibilities. The first, a perturbative theory based on low-order extensions of the $GW$ approximation, is able to explain the color in NiO, and indeed well describe the dielectric response over the entire frequency spectrum, while the same theory is unable to explain why MnF\textsubscript{2} is pink. We show its color originates from higher order spin-flip transitions that modify the optical response. This phenomenon is not captured by low-order perturbation theory, but it is contained in dynamical mean-field theory (DMFT), which has a dynamical spin-flip vertex that contributes to the charge susceptibility. We show that symmetry lowering mechanisms, such as spin-orbit coupling, odd-parity phonons and Jan-Teller distortions, determine how `bright' these excitons are, but are not fundamental to their existence.

cond-mat.str-el↗

arXiv2023

Perturbative solution of fermionic sign problem in lattice Quantum Monte Carlo

We develop a strong-coupling perturbation scheme for a generic Hubbard model around a half-filled particle-hole-symmetric reference system, which is free from the fermionic sign problem. The approach is based on the lattice determinantal Quantum Monte Carlo (QMC) method in continuous and discrete time versions for large periodic clusters in a fermionic bath. Considering the first-order perturbation in the shift of the chemical potential and of the second-neighbour hopping gives an accurate electronic spectral function for a parameter range corresponding to the optimally doped cuprate system for temperature of the order of $T=0.1t$, the region hardly accessible for the straightforward lattice QMC calculations. We discuss the formation of the pseudogap and the nodal-antinodal dichotomy for a doped Hubbard system in a strong-coupling regime with the interaction parameter $U$ equal to the bandwidth and the optimal value of the next-nearest-neighbor hopping parameter $t'$ for high-temperature superconducting cuprates.

cond-mat.str-el↗

arXiv2023

Paramagnetic Electronic Structure of CrSBr: Comparison between Ab Initio GW Theory and Angle-Resolved Photoemission Spectroscopy

We explore the electronic structure of paramagnetic CrSBr by comparative first principles calculations and angle-resolved photoemission spectroscopy. We theoretically approximate the paramagnetic phase using a supercell hosting spin configurations with broken long-range order and applying quasiparticle self-consistent $GW$ theory, without and with the inclusion of excitonic vertex corrections to the screened Coulomb interaction (QS$GW$ and QS$G\hat{W}$, respectively). Comparing the quasi-particle band structure calculations to angle-resolved photoemission data collected at 200 K results in excellent agreement. This allows us to qualitatively explain the significant broadening of some bands as arising from the broken magnetic long-range order and/or electronic dispersion perpendicular to the quasi two-dimensional layers of the crystal structure. The experimental band gap at 200 K is found to be at least 1.51 eV at 200 K. At lower temperature, no photoemission data can be collected as a result of charging effects, pointing towards a significantly larger gap, which is consistent with the calculated band gap of $\approx$ 2.1 eV.

cond-mat.str-el↗

arXiv2023

Dielectric tunability of magnetic properties in orthorhombic ferromagnetic monolayer CrSBr

Monolayer CrSBr is a recently discovered semiconducting spin-3/2 ferromagnet with a Curie temperature around 146 K. Unlike many other known two-dimensional (2D) magnets, CrSBr has an orthorhombic lattice, giving rise, for instance, to spatial anisotropy of the magnetic excitations within the 2D plane. Theoretical description of CrSBr within a spin Hamiltonian approach turns out to be nontrivial due to the triaxial magnetic anisotropy as well as due to magnetic dipolar interactions, comparable to spin-orbit effects in CrSBr. Here, we employ a Green's function formalism combined with first-principles calculations to systematically study the magnetic properties of monolayer CrSBr in different regimes of surrounding dielectric screening. We find that the magnetic anisotropy and thermodynamical properties of CrSBr depend significantly on the Coulomb interaction and its external screening. In the free-standing limit, the system turns out to be close to an easy-plane magnet, whose long-range ordering is partially suppressed. On the contrary, in the regime of large external screening, monolayer CrSBr behaves like an easy-axis ferromagnet with more stable magnetic ordering. Despite being relatively large, the magnetic dipolar interactions have only little effect on the magnetic properties. Our findings suggests that 2D CrSBr is suitable platform for studying the effects of substrate screening on magnetic ordering in low dimensions.

cond-mat.mtrl-sci↗

arXiv2023

Electron transport and scattering mechanisms in ferromagnetic monolayer Fe$_3$GeTe$_2$

We study intrinsic charge-carrier scattering mechanisms and determine their contribution to the transport properties of the two-dimensional ferromagnet Fe$_3$GeTe$_2$. We use state-of-the-art first-principles calculations combined with the model approaches to elucidate the role of the electron-phonon and electron-magnon interactions in the electronic transport. Our findings show that the charge carrier scattering in Fe$_3$GeTe$_2$ is dominated by the electron-phonon interaction, while the role of magnetic excitations is marginal. At the same time, the magnetic ordering is shown to effect essentially on the electron-phonon coupling and its temperature dependence. This leads to a sublinear temperature dependence of the electrical resistivity near the Curie temperature, which is in line with experimental observations. The room temperature resistivity is estimated to be $\sim$35 $μΩ\cdot$cm which may be considered as an intrinsic limit for monolayer Fe$_3$GeTe$_2$.

cond-mat.mtrl-sci↗

arXiv2023

Model-free inequality for data of Einstein-Podolsky-Rosen-Bohm experiments

We present a new inequality constraining correlations obtained when performing Einstein-Podolsky-Rosen-Bohm experiments. The proof does not rely on mathematical models that are imagined to have produced the data and is therefore ``model-free''. The new inequality contains the model-free version of the well-known Bell-CHSH inequality as a special case. A violation of the latter implies that not all the data pairs in four data sets can be reshuffled to create quadruples. This conclusion provides a new perspective on the implications of the violation of Bell-type inequalities by experimental data.

quant-ph↗

arXiv2023

Phonon-mediated room-temperature quantum Hall transport in graphene

The quantum Hall (QH) effect in two-dimensional electron systems (2DESs) is conventionally observed at liquid-helium temperatures, where lattice vibrations are strongly suppressed and bulk carrier scattering is dominated by disorder. However, due to large Landau level (LL) separation (~2000 K at B = 30 T), graphene can support the QH effect up to room temperature (RT), concomitant with a non-negligible population of acoustic phonons with a wave-vector commensurate to the inverse electronic magnetic length. Here, we demonstrate that graphene encapsulated in hexagonal boron nitride (hBN) realizes a novel transport regime, where dissipation in the QH phase is governed predominantly by electron-phonon scattering. Investigating thermally-activated transport at filling factor 2 up to RT in an ensemble of back-gated devices, we show that the high B-field behaviour correlates with their zero B-field transport mobility. By this means, we extend the well-accepted notion of phonon-limited resistivity in ultra-clean graphene to a hitherto unexplored high-field realm.

cond-mat.mes-hall↗

arXiv2023

Possible realization of hyperbolic plasmons in a few-layered rhenium disulfide

The in-plane structural anisotropy in low-symmetric layered compound rhenium disulfide ($\text{ReS}_2$) makes it a candidate to host and tune electromagnetic phenomena specific for anisotropic media. In particular, optical anisotropy may lead to the appearance of hyperbolic plasmons, a highly desired property in optoelectronics. The necessary condition is a strong anisotropy of the principal components of the dielectric function, such that at some frequency range, one component is negative and the other is positive, i.e., one component is metallic, and the other one is dielectric. Here, we study the effect of anisotropy in $\text{ReS}_2$ and show that it can be a natural material to host hyperbolic plasmons in the ultraviolet frequency range. The operating frequency range of the hyperbolic plasmons can be tuned with the number of $\text{ReS}_2$ layers.

cond-mat.mtrl-sci↗

arXiv2022

Superfluid density and two-component conductivity in hole-doped cuprates

While the pseudogap dominates the phase diagram of hole-doped cuprates, connecting the antiferromagnetic parent insulator at low doping to the strange metal at higher doping, its origin and relation to superconductivity remains unknown. In order to proceed, a complete understanding of how the single hole - initially localized in the Mott state - becomes mobile and ultimately evolves into a coherent quasiparticle at the end of the superconducting dome is required. In order to affect this development, we examine recent transport and spectroscopic studies of hole-doped cuprates across their phase diagram. In the process, we highlight a set of empirical correlations between the superfluid density and certain normal state properties of hole-doped cuprates that offer fresh insights into the emergence of metallicity within the CuO_2 plane and its influence on the robustness of the superconducting state. We conclude by arguing that the overall behavior is best understood in terms of two distinct current-carrying fluids, only one of which dominates the superconducting condensate and is gapped out below the pseudogap endpoint at a critical hole concentration p^\ast.

cond-mat.supr-con↗

arXiv2022

Electron-beam induced emergence of mesoscopic ordering in layered MnPS$_{3}$

Ordered mesoscale structures in 2D materials induced by small misorientations have opened pathways for a wide variety of novel electronic, ferroelectric, and quantum phenomena. Until now, the only mechanism to induce this periodic ordering was via mechanical rotations between the layers, with the periodicity of the resulting moiré pattern being directly related to twist angle. Here we report a fundamentally new mechanism for emergence of mesoscopic periodic patterns in multilayer sulfur-containing metal phosphorous trichalcogenide, MnPS$_{3}$, induced by the electron beam. The formation under the beam of periodic hexagonal patterns with several characteristic length scales, nucleation and transitions between the phases, and local dynamics are demonstrated. The associated mechanisms are attributed to the relative contraction of the layers caused by beam-induced sulphur vacancy formation with subsequent ordering and lattice parameter change. As a result, the plasmonic response of the system is locally altered, suggesting an element of control over plasmon resonances by electron beam patterning. We pose that harnessing this phenomenon provides both insight into fundamental physics of quantum materials and opens a pathway towards device applications by enabling controlled periodic potentials on the atomic scale.

cond-mat.mtrl-sci↗

arXiv2022

Electronic excitations and spin interactions in chromium trihalides from embedded many-body wavefunctions

Although chromium trihalides are widely regarded as a promising class of two-dimensional magnets for next-generation devices, an accurate description of their electronic structure and magnetic interactions has proven challenging to achieve. Here, we quantify electronic excitations and spin interactions in Cr$X_3$ ($X=$~Cl, Br, I) using embedded many-body wavefunction calculations and fully generalized spin Hamiltonians. We find that the three trihalides feature comparable $d$-shell excitations, consisting of a high-spin $^4A_2$ $(t^3_{2g}e^0_{g})$ ground state lying 1.5$-$1.7 eV below the first excited state $^4T_2$ ($t^2_{2g}e^1_{g}$). CrCl$_3$ exhibits a single-ion anisotropy $A_{\rm sia} = -0.02$ meV, while the Cr spin-3/2 moments are ferromagnetically coupled through bilinear and biquadratic exchange interactions of $J_1 = -0.97$ meV and $J_2 = -0.05$ meV, respectively. The corresponding values for CrBr$_3$ and CrI$_3$ increase to $A_{\rm sia} = -0.08$ meV and $A_{\rm sia} = -0.12$ meV for the single-ion anisotropy, $J_1 = -1.21$ meV, $J_2 = -0.05$ meV and $J_1 = -1.38$ meV, $J_2 = -0.06$ meV for the exchange couplings, respectively. We find that the overall magnetic anisotropy is defined by the interplay between $A_{\rm sia}$ and $A_{\rm dip}$ due to magnetic dipole-dipole interaction that favors in-plane orientation of magnetic moments in ferromagnetic monolayers and bulk layered magnets. The competition between the two contributions sets CrCl$_3$ and CrI$_3$ as the easy-plane ($A_{\rm sia}+ A_{\rm dip} > 0$) and easy-axis ($A_{\rm sia}+ A_{\rm dip} < 0$) ferromagnets, respectively. The differences between the magnets trace back to the atomic radii of the halogen ligands and the magnitude of spin-orbit coupling. Our findings are in excellent agreement with recent experiments, thus providing reference values for the fundamental interactions in chromium trihalides.

cond-mat.mes-hall↗

arXiv2022

The role of correlated hopping in many-body physics of flat-band systems: Nagaoka ferromagnetism

In narrow-band systems, correlated contribution to effective hopping becomes important, and one needs to carefully consider three types of hopping processes: between doubly and singly occupied sites, between singly occupied and empty sites, and between doubly occupied and empty or two singly occupied sites. All three hopping parameters cannot vanish simultaneously, and one should specify for which of these processes the band becomes flat. By means of exact diagonalization of finite systems we demonstrate that three hoppings play qualitatively different roles in many-body effects, in particular, in the formation of half-metallic ferromagnetic (Nagaoka) states.

cond-mat.str-el↗

arXiv2022

Perturbative renormalization and thermodynamics of quantum crystalline membranes

We analyze the statistical mechanics of a free-standing quantum crystalline membrane within the framework of a systematic perturbative renormalization group (RG). A power-counting analysis shows that the leading singularities of correlation functions can be analyzed within an effective renormalizable model in which the kinetic energy of in-plane phonons and subleading geometrical nonlinearities in the expansion of the strain tensor are neglected. For membranes at zero temperature, governed by zero-point motion, the RG equations of the effective model provide a systematic derivation of logarithmic corrections to the bending rigidity and to the elastic Young modulus derived in earlier investigations. In the limit of a weakly applied external tension, the stress-strain relation at $T = 0$ is anomalous: the linear Hooke's law is replaced with a singular law exhibiting logarithmic corrections. For small, but finite temperatures, we use techniques of finite-size scaling to derive general relations between the zero-temperature RG flow and scaling laws of thermodynamic quantities such as the thermal expansion coefficient $α$, the entropy S, and the specific heat C. A combination of the scaling relations with an analysis of thermal fluctuations shows that, for small temperatures, the thermal expansion coefficient $α$ is negative and logarithmically dependent on $T$, as predicted in an earlier work. Although the requirement $\lim_{T \to 0} α= 0$, expected from the third law of thermodynamics is formally satisfied, $α$ is predicted to exhibit such a slow variation to remain practically constant down to unaccessibly small temperatures.

cond-mat.stat-mech↗

arXiv2022

Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study

Crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups [Ji et al., Sci. Adv. 6, eaba9206 (2020); Laniel et al., Phys. Rev. Lett. 124, 216001 (2020)]. Here, we present a systematic study of the electronic and optical properties of BN focusing on its comparison with BP. To this end, we use the state-of-the-art quasiparticle self-consistent $GW$ approach with vertex corrections in both the electronic and optical channels. Despite many similarities, the properties of BN are found to be considerably different. Unlike BP, BN exhibits a larger optical gap (2.5 vs 0.26 eV), making BN transparent in the visible spectral region with a highly anisotropic optical response. This difference can be primarily attributed to a considerably reduced dielectric screening in BN, leading to enhancement of the effective Coulomb interaction. Despite relatively strong Coulomb interaction, exciton formation is largely suppressed in both materials. Our analysis of the elastic properties shows exceptionally high stiffness of BN, comparable to that of diamond.

cond-mat.mtrl-sci↗

arXiv2022

Dynamical correlations in single-layer CrI$_3$

Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-layer limit. Here, we provide a first-principles description of finite-temperature magnetic and spectral properties of monolayer (ML) CrI$_3$ based on fully charge self-consistent density functional theory (DFT) combined with dynamical mean-field theory, revealing a formation of local moments on Cr from strong local Coulomb interactions. We show that the presence of local dynamical correlations leads to a modification of the electronic structure of ferromagnetically ordered CrI$_3$. In contrast to conventional DFT+$U$ calculations, we find that the top of the valence band in ML CrI$_3$ demonstrates essentially different orbital character for minority and majority spin states, which is closer to the standard DFT results. This leads to a strong spin polarization of the optical conductivity upon hole doping, which could be verified experimentally.

cond-mat.str-el↗

arXiv2022

Orbital memory from individual Fe atoms on black phosphorus

Bistable valency in individual atoms presents a new approach toward single-atom memory, as well as a building block to create tunable and stochastic multi-well energy landscapes. Yet, this concept of orbital memory has thus far only been observed for cobalt atoms on the surface of black phosphorus, which are switched using tip-induced ionization. Here, we show that individual iron atoms on the surface of black phosphorus exhibit orbital memory using a combination of scanning tunneling microscopy and spectroscopy with ab initio calculations based on density functional theory. Unlike cobalt, the iron orbital memory can be switched in its non-ionized ground state. Based on calculations, we confirm that each iron valency has a distinct magnetic moment that is characterized by a distinguishable charge distribution due to the different orbital population. By studying the stochastic switching of the valency with varying tunneling conditions, we propose that the switching mechanism is based on a two-electron tunneling process.

cond-mat.mes-hall↗

arXiv2022

Gating orbital memory with an atomic donor

Orbital memory is defined by two stable valencies that can be electrically switched and read-out. To explore the influence of an electric field on orbital memory, we studied the distance-dependent influence of an atomic Cu donor on the state favorability of an individual Co atom on black phosphorus. Using low temperature scanning tunneling microscopy/spectroscopy, we characterized the electronic properties of individual Cu donors, corroborating this behavior with ab initio calculations based on density functional theory. We studied the influence of an individual donor on the charging energy and stochastic behavior of an individual Co atom. We found a strong impact on the state favorability in the stochastic limit. These findings provide quantitative information about the influence of local electric fields on atomic orbital memory.

cond-mat.mes-hall↗

arXiv2021

Interlayer hybridization in graphene quasicrystal and other bilayer graphene systems

The incommensurate 30$^{\circ}$ twisted bilayer graphene (BG) possesses both relativistic Dirac fermions and quasiperiodicity with 12-fold rotational symmetry arising from the interlayer interaction [\href{https://science.sciencemag.org/content/361/6404/782}{Ahn et al., Science \textbf{361}, 782 (2018)} and \href{https://www.pnas.org/content/115/27/6928}{Yao et al., Proc. Natl. Acad. Sci. \textbf{115}, 6928 (2018)}]. Understanding how the interlayer states interact with each other is of vital importance for identifying and subsequently engineering the quasicrystalline order in the layered structures. Herein, via symmetry and group representation theory we unravel the interlayer hybridization selection rules governing the interlayer coupling in both untwisted and twisted BG systems. Compared with the only allowed equivalent hybridization in $D_{6h}$ untwisted BG, $D_6$ twisted BG permits equivalent and mixed hybridizations, and $D_{6d}$ graphene quasicrystal allows both equivalent and non-equivalent hybridizations. The energy-dependent hybridization strengths in graphene quasicrystal and $D_6$ twisted BG show two remarkable characteristics: (i) near the Fermi level the weak hybridization owing to the relatively large energy difference between Dirac bands from top and bottom layers, and (ii) in high-energy regions the electron-hole asymmetry of hybridization strength with stronger interlayer coupling for holes, which arises from the non-nearest-neighbor interlayer hoppings and the wave-function phase difference between paring states. These hybridization-generated band structures and their hybridization strength characteristics are verified by the calculated optical conductivity spectra. Our theoretical study paves a way for revealing the interlayer hybridization in van der Waals layered systems.

cond-mat.mes-hall↗