arXiv subjects

M. I. Katsnelson

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

At least 91 records · Page 5Linked to original sources

arXiv2018

On the origin of the quasi-particle peak in Cr(001) surfaces

In the spectral density of Cr(001) surfaces a sharp resonance close to the Fermi level is observed in both experiment and theory. For the physical origin of this peak two mechanisms were proposed. A single particle dz2 surface state renormalised by electron-phonon coupling and an orbital Kondo effect due to the degenerate dxz/dyz states. Despite several experimental and theoretical investigations, the origin is still under debate. In this work we address this problem by two different approaches of the dynamical mean-field theory. First, by the spin-polarized T-matrix fluctuation exchange approximation suitable for weakly and moderately correlated systems. Second, by the non-crossing approximation derived in the limit of weak hybridization (i.e. for strongly correlated systems) capturing Kondo-like processes. By using recent continuous-time quantum Monte Carlo calculations as a benchmark, we find that the high-energy features, everything except the resonance, of the spectrum is captured within the spin-polarized T-matrix fluctuation exchange approximation. More precisely the particle-particle processes provide the main contribution. For the non-crossing approximation it appears that spin-polarized calculations suffer from spurious behavior at the Fermi level. Then, we turned to non spin-polarized calculations to avoid this unphysical behavior. By employing two plausible starting hybridization functions, it is observed that the characteristics of the resonance are crucially dependent on the starting point. It appears that only one of these starting hybridizations could result in an orbital Kondo resonance in the presence of a strong magnetic field like in the Cr(001) surface. It is for a future investigation to first resolve the unphysical behavior within the spin-polarized non-crossing approximation and then check for an orbital Kondo resonance.

cond-mat.str-el↗

arXiv2018

Ab-initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak non-local screening

By means of ab-initio calculations in conjunction with the random-phase approximation (RPA) within the full-potential linearized augmented plane wave method we study the screening of the Coulomb interaction in NbxCo (1<=x<=9) clusters. In addition, these results are compared with pure bcc Nb bulk. We find that for all clusters the onsite Coulomb interaction in RPA is strongly screened whereas the inter-site non-local Coulomb interaction is weakly screened and for some clusters it is unscreened or even anti-screened. This is in strong contrast with pure Nb bulk, where the inter-site Coulomb interaction is almost completely screened. Further, constrained RPA calculations reveal that the contribution of the Co 3d ! 3d channel to the total screening of the Co 3d electrons is small. Moreover, we find that both the onsite and inter-site Coulomb interaction parameters decrease in a reasonable approximation linearly with the cluster size and for clusters having more than 20 Nb atoms a transition from 0D to 3D screening is expected to take place.

cond-mat.mtrl-sci↗

arXiv2018

An ab-initio study of the electron-phonon coupling within a Cr(001)-surface

It is experimentally well established that the Cr(001)-surface exhibits a sharp resonance around the Fermi level. However, there is no consensus about its physical origin. It is proposed to be either due to a single particle dz2 surface state renormalised by electron-phonon coupling or the orbital Kondo effect involving the degenerate dxz/dyz states. In this work we examine the electron-phonon coupling of the Cr(001)-surface by means of ab-initio calculations in the form of density functional perturbation theory. More precisely, the electron-phonon mass-enhancement factor of the surface layer is investigated for the 3d states. For the majority and minority spin dz2 surface states we find values of 0.19 and 0.16. We show that these calculated electron-phonon mass-enhancement factors are not in agreement with the experimental data even if we use realistic values for the temperature range and surface Debye frequency for the fit of the experimental data. More precisely, then experimentally an electron-phonon mass-enhancement factor of 0.70~0.10 is obtained, which is not in agreement with our calculated values of 0.19 and 0.16. Therefore, we conclude that the experimentally observed resonance at the Cr(001)-surface is not due to polaronic effects, but due to electron-electron correlation effects.

cond-mat.mtrl-sci↗

arXiv2017

Lattice Quantum Monte Carlo Study of Chiral Magnetic Effect in Dirac Semimetals

In this paper Chiral Magnetic Effect (CME) in Dirac semimetals is studied by means of lattice Monte Carlo simulation. We measure conductivity of Dirac semimetals as a function of external magnetic field in parallel $σ_{\parallel}$ and perpendicular $σ_{\perp}$ to the external field directions. The simulations are carried out in three regimes: semimetal phase, onset of the insulator phase and deep in the insulator phase. In the semimetal phase $σ_{\parallel}$ grows whereas $σ_{\perp}$ drops with magnetic field. Similar behaviour was observed in the onset of the insulator phase but conductivity is smaller and its dependence on magnetic field is weaker. Finally in the insulator phase conductivities $σ_{\parallel, \perp}$ are close to zero and do not depend on magnetic field. In other words, we observe manifestation of the CME current in the semimetal phase, weaker manifestation of the CME in the onset of the insulator phase. We do not observe signatures of CME in the insulator phase. We believe that the suppression of the CME current in the insulator phase is connected to chiral symmetry breaking and generation of dynamical fermion mass which take place in this phase.

cond-mat.str-el↗

arXiv2017

Peculiar metastable structural state in carbon steel

The kinetics of phase transformations at cooling of carbon steel in dependence on the temperature of preliminary annealing T$_{an}$ is studied. It is shown that the cooling from T$_{an}$ > A$_3$ (i. e. above the temperature of ferrite start) with the rate 90 - 100 K/s results in structural state which essentially dependent on T$_{an}$; at 750$^0$C < T$_{an}$ < 830$^0$C the transformation is of perlite type whereas at T$_{an}$ > 830$^0$C the martensitic structure arises. Our results evidence the formation of a special structural state in a certain range of temperatures near and above the boundary of two phase region which is characterized by a substantially nanoscale heterogeneity in carbon distribution, lattice distortions, and magnetic short-range order.

cond-mat.mtrl-sci↗

arXiv2017

Heisenberg-exchange-free nanoskyrmion mosaic

Isotropic Heisenberg exchange naturally appears as the main interaction in magnetism, usually favouring long-range spin-ordered phases. The anisotropic Dzyaloshinskii-Moriya interaction arises from relativistic corrections and is a priori much weaker, even though it may sufficiently compete with the isotropic one to yield new spin textures. Here, we challenge this well-established paradigm, and propose to explore a Heisenberg-exchange-free magnetic world. There, the Dzyaloshinskii-Moriya interaction induces magnetic frustration in two dimensions, from which the competition with an external magnetic field results in a new mechanism producing skyrmions of nanoscale size. The isolated nanoskyrmion can already be stabilized in a few-atom cluster, and may then be used as LEGO block to build a large magnetic mosaic. The realization of such topological spin nanotextures in sp- and p-electron compounds or in ultracold atomic gases would open a new route toward robust and compact magnetic memories.

cond-mat.mes-hall↗

arXiv2017

The extended Hubbard model with attractive interactions

We discuss the phase diagram of the extended Hubbard model with both attractive and repulsive local and nonlocal interactions. The extended dynamical mean-field theory (EDMFT) and the dual boson method (DB) are compared. The latter contains additional nonlocal correlation effects that are not incorporated in EDMFT. We find that EDMFT and DB give almost identical results in the attractive $V$ regime, where phase separation occurs. This is quite a difference with the previously studied repulsive $V$ regime, where EDMFT and DB give very different phase boundaries for the checkerboard order phase, especially at small $U$.

cond-mat.str-el↗

arXiv2017

Quantum Monte Carlo study of static potential in graphene

In this paper the interaction potential between static charges in suspended graphene is studied within the quantum Monte Carlo approach. We calculated the dielectric permittivity of suspended graphene for the set of temperatures and extrapolated our results to zero temperature. The dielectric permittivity at zero temperature has the following properties. At zero distance $ε=2.24\pm0.02$. Then it rises and at a large distance the dielectric permittivity reaches the plateau $ε\simeq4.20\pm0.66$. The results obtained in this paper allow to draw a conclusion that full account of many-body effects in the dielectric permittivity of suspended graphene gives $ε$ very close to the one-loop results. Contrary to the one-loop result, the two-loop prediction for the dielectric permittivity deviates from our result. So, one can expect large higher order corrections to the two-loop prediction for the dielectric permittivity of suspended graphene.

cond-mat.str-el↗

arXiv2017

Conservation in two-particle self-consistent extensions of dynamical-mean-field-theory

Extensions of dynamical-mean-field-theory (DMFT) make use of quantum impurity models as non-perturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of retarded interactions on the impurity, these approximations can be made two-particle self-consistent. This is of interest for the Hubbard model, because it allows to suppress the antiferromagnetic phase transition in two-dimensions in accordance with the Mermin-Wagner theorem, and to include the effects of bosonic fluctuations. For a physically sound description of the latter, the approximation should be conserving. In this paper we show that the mutual requirements of two-particle self-consistency and conservation lead to fundamental problems. For an approximation that is two-particle self-consistent in the charge- and longitudinal spin channel, the double occupancy of the lattice and the impurity are no longer consistent when computed from single-particle properties. For the case of self-consistency in the charge- and longitudinal as well as transversal spin channels, these requirements are even mutually exclusive so that no conserving approximation can exist. We illustrate these findings for a two-particle self-consistent and conserving DMFT approximation.

cond-mat.str-el↗

arXiv2017

Magnetic properties of Co doped Nb clusters

From magnetic deflection experiments on isolated Co doped Nb clusters we made the interesting observation of some clusters being magnetic, while others appear to be non-magnetic. There are in principle two explanations for this behavior. Either the local moment at the Co site is completely quenched or it is screened by the delocalized electrons of the cluster, i.e. the Kondo effect. In order to reveal the physical origin, we conducted a combined theoretical and experimental investigation. First, we established the ground state geometry of the clusters by comparing the experimental vibrational spectra with those obtained from a density functional theory study. Then, we performed an analyses based on the Anderson impurity model. It appears that the non-magnetic clusters are due to a complete quenching of the local Co moment and not due to the Kondo effect. In addition, the magnetic behavior of the clusters can be understood from an inspection of their electronic structure. Here magnetism is favored when the effective hybridization around the chemical potential is small, while the absence of magnetism is signalled by a large effective hybridization around the chemical potential.

cond-mat.str-el↗

arXiv2017

Nonlinear effects in the propagation of optically generated magnetostatic volume mode spin waves

Recent experimental work has demonstrated optical control of spin wave emission by tuning the shape of the optical pulse (Satoh et al.\ Nature Photonics, 6, 662 (2012)). We reproduce these results and extend the scope of the control by investigating nonlinear effects for large amplitude excitations. We observe an accumulation of spin wave power at the center of the initial excitation combined with short-wavelength spin waves. These kind of nonlinear effects have not been observed in earlier work on nonlinearities of spin waves. Our observations pave the way for the manipulation of magnetic structures at a smaller scale than the beam focus, for instance in devices with all-optical control of magnetism.

cond-mat.mes-hall↗

arXiv2017

Efficient excitation of nonlinear phonons via chirped mid-infrared pulses: induced structural phase transitions

Nonlinear phononics play important role in strong laser-solid interactions. We discuss nonlinear dynamical protocols which allow for efficient excitation and control of nonlinear phonons. We consider recent inspiring proposals: inducing ferroelectricity in paraelectric material such as KTaO$_3$ and inducing structural deformations in cuprates like La$_2$CuO$_4$ [A. Subedi et.al, Phys. Rev. B 89,220301 (2014), A.Subedi, Phys. Rev. B 95, 134113 (2017)]. High-frequency phonon modes are driven by mid-infrared pulses, and coupled to lower-frequency modes those indirect excitation causes structural deformations. Such proposals are in line with a series of recent experiments on light-induced phase transitions. We study in a more detail the case of KTaO$_3$ without strain, where (at first glance) it was not possible to excite the needed low frequency phonon mode by resonant driving of the higher frequency one. Behaviour of the phonon system is explained using a reduced model of coupled driven nonlinear oscillators. We find a dynamical mechanism which prevents effective excitation at resonance driving, and show that for certain detunings of driving frequency from the exact resonance the system response is, counterintuitively, greatly amplified. In order to induce ferroelectricity in KTaO$_3$ without a strain we employ driving with sweeping frequency, realizing so called capture into resonance. The method works for realistic femtosecond pulses. Our approach can be applied to other related systems, e.g. laser driven orthorombic perovskites like ErFeO$_3$.

cond-mat.other↗

arXiv2017

Towards the ab initio based theory of the phase transformations in iron and steel

Despite of the appearance of numerous new materials, the iron based alloys and steels continue to play an essential role in modern technology. The properties of a steel are determined by its structural state (ferrite, cementite, pearlite, bainite, martensite, and their combination) that is formed under thermal treatment as a result of the shear lattice reconstruction "gamma" (fcc) -> "alpha" (bcc) and carbon diffusion redistribution. We present a review on a recent progress in the development of a quantitative theory of the phase transformations and microstructure formation in steel that is based on an ab initio parameterization of the Ginzburg-Landau free energy functional. The results of computer modeling describe the regular change of transformation scenario under cooling from ferritic (nucleation and diffusion-controlled growth of the "alpha" phase to martensitic (the shear lattice instability "gamma" -> "alpha"). It has been shown that the increase in short-range magnetic order with decreasing the temperature plays a key role in the change of transformation scenarios. Phase-field modeling in the framework of a discussed approach demonstrates the typical transformation patterns.

cond-mat.mtrl-sci↗

arXiv2017

Lattice field theory simulations of Dirac semimetals

In this paper the observed Dirac semimetals Na$_3$Bi and Cd$_3$As$_2$ are studied within lattice simulation. We formulate lattice field theory with rooted staggered fermions on anisotropic lattice. It is shown that in the limit of zero temporal lattice spacing this theory reproduces low energy effective theory of Dirac semimetals. Using this lattice theory we study the phase diagram of Dirac semimetals in the plane effective coupling constant--Fermi velocity anisotropy. Within the formulated theory the results are practically volume independent in contrast with our previous study. Our results confirm our previous finding that within the Dirac model with bare Coulomb interaction both Na$_3$Bi and Cd$_3$As$_2$ lie deep in the insulator phase.

cond-mat.str-el↗

arXiv2017

Structural and electronic properties of germanene on MoS$_2$

To date, germanene has only been synthesized on metallic substrates. A metallic substrate is usually detrimental for the two-dimensional Dirac nature of germanene because the important electronic states near the Fermi level of germanene can hybridize with the electronic states of the metallic substrate. Here we report the successful synthesis of germanene on molybdenum disulfide (MoS$_2$), a band gap material. Pre-existing defects in the MoS$_2$ surface act as preferential nucleation sites for the germanene islands. The lattice constant of the germanene layer (3.8 $\pm$ 0.2 Å) is about 20\% larger than the lattice constant of the MoS$_2$ substrate (3.16 Å). Scanning tunneling spectroscopy measurements and density functional theory calculations reveal that there are, besides the linearly dispersing bands at the $K$ points, two parabolic bands that cross the Fermi level at the $Γ$ point.

cond-mat.mtrl-sci↗

arXiv2017

Band filling control of the Dzyaloshinskii-Moriya interaction in weakly ferromagnetic insulators

We observe and explain theoretically a dramatic evolution of the Dzyaloshinskii-Moriya interaction in the series of isostructural weak ferromagnets, MnCO$_3$, FeBO$_3$, CoCO$_3$ and NiCO$_3$. The sign of the interaction is encoded in the phase of x-ray magnetic diffraction amplitude, observed through interference with resonant quadrupole scattering. We find very good quantitative agreement with first-principles electronic structure calculations, reproducing both sign and magnitude through the series, and propose a simplified `toy model' to explain the change in sign with 3 d shell filling. The model gives a clue for qualitative understanding of the evolution of the DMI in Mott and charge transfer insulators.

cond-mat.str-el↗

arXiv2017

Exchange interactions in transition metal oxides: The role of oxygen spin polarization

Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides because spin polarization of oxygen is usually ignored. In the conventional model based on the Anderson principle, oxygen effects are considered as a property of the TM ion and only TM interactions are relevant. Here, we perform a systematic comparison between two approaches for spin polarization on oxygen in typical TM oxides. To this end, we calculate the exchange interactions in NiO, MnO, and hematite (Fe2O3) for different magnetic configurations using the magnetic force theorem. We consider the full spin Hamiltonian including oxygen sites, and also derive an effective model where the spin polarization on oxygen renormalizes the exchange interactions between TM sites. Surprisingly, the exchange interactions in NiO depend on the magnetic state if spin polarization on oxygen is neglected, resulting in non-Heisenberg behavior. In contrast, the inclusion of spin polarization in NiO makes the Heisenberg model more applicable. Just the opposite, MnO behaves as a Heisenberg magnet when oxygen spin polarization is neglected, but shows strong non-Heisenberg effects when spin polarization on oxygen is included. In hematite, both models result in non-Heisenberg behavior. General applicability of the magnetic force theorem as well as the Heisenberg model to TM oxides is discussed.

cond-mat.str-el↗

arXiv2017

Nonconventional screening of the Coulomb interaction in FexOy clusters: An ab-initio study

From microscopic point-dipole model calculations of the screening of the Coulomb interaction in non-polar systems by polarizable atoms, it is known that screening strongly depends on dimensionality. For example, in one dimensional systems the short range interaction is screened, while the long range interaction is anti-screened. This anti-screening is also observed in some zero dimensional structures, i.e. molecular systems. By means of ab-initio calculations in conjunction with the random-phase approximation (RPA) within the FLAPW method we study screening of the Coulomb interaction in FexOy clusters. For completeness these results are compared with their bulk counterpart magnetite. It appears that the onsite Coulomb interaction is very well screened both in the clusters and bulk. On the other hand for the intersite Coulomb interaction the important observation is made that it is almost contant throughout the clusters, while for the bulk it is almost completely screened. More precisely and interestingly, in the clusters anti-screening is observed by means of ab-initio calculations.

physics.atm-clus↗