A. I. Lichtenstein

Universität Hamburg

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M. I. Katsnelson

Radboud University Nijmegen

118

M. I. Katsnelson

Radboud University Nijmegen

Tim O. Wehling

Universität Hamburg

E. A. Stepanov

Centre National de la Recherche Scientifique

A. N. Rubtsov

Lomonosov Moscow State University

L. Chioncel

University of Augsburg

A. B. Shick

Czech Academy of Sciences, Institute of Physics

Hartmut Hafermann

Huawei Technologies (France)

Olle Eriksson

Uppsala University

M. Karolak

University of East London

Cooperative Institutions

Universität Hamburg

112

Centre National de la Recherche Scientifique

Max Planck Society

Radboud University Nijmegen

Max Planck Institute for Solid State Research

Deutsches Elektronen-Synchrotron DESY

Uppsala University

Russian Academy of Sciences

Forschungszentrum Jülich

European X-Ray Free-Electron Laser

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Peripersonal vs. extrapersonal realm and processing of visual information

IFAC Proceedings Volumes (2010)

A. I. Lichtenstein Marcelina Sünderhauf

Realm

10.3182/20100831-4-fr-2021.00017

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Spin-polarized tunneling microscopy and the Kondo effect

Physical Review B (2007)

Kelly R. Patton Stefan Kettemann A. K. Zhuravlev A. I. Lichtenstein

We present a theory for spin-polarized scanning tunneling microscopy (SPSTM) of a Kondo impurity on an unpolarized metallic substrate. The spin polarization of the SPSTM breaks the spin symmetry of the Kondo system, similar to an applied magnetic field, leading to a splitting of the Abrikosov-Suhl-Kondo resonance. The amount of splitting is controlled by the strength of the coupling between the impurity and the SPSTM tip and also the overall spin polarization of the SPSTM.

Magnetic impurity

Kondo insulator

10.1103/physrevb.76.100408

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Citations (19)

Magnetic character of holmium atom adsorbed on platinum surface

Scientific Reports (2017)

A. B. Shick D. S. Shapiro Jindřich Kolorenč A. I. Lichtenstein

We address a recent controversy concerning the magnetic state of holmium adatom on platinum surface. Within a combination of the density functional theory (DFT) with the exact diagonalization (ED) of Anderson impurity model, the 〈J z 〉 = 0 paramagnetic ground state |J = 8, J z = ±8〉 is found. In an external magnetic field, this state is transformed to a spin-polarized state with 〈J z 〉 ≈ 6.7. We emphasize the role of 5d-4f interorbital exchange polarization in modification of the 4f shell energy spectrum.

Holmium

10.1038/s41598-017-02809-7

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Combining local and non-local correlations from the Dual Boson perspective

arXiv (Cornell University) (2016)

E. A. Stepanov A. Huber Erik G. C. P. van Loon A. I. Lichtenstein M. I. Katsnelson

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

Formalism (music)

Mean field theory

Diagrammatic reasoning

Local field

Source

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Multiorbital Kondo physics of Co in Cu hosts

Physical Review B (2012)

Brigitte Surer Matthias Troyer Philipp Werner Tim O. Wehling Andreas M. Läuchli

We investigate the electronic structure of cobalt atoms on a copper surface and in a copper host by combining density-functional calculations with a numerically exact continuous-time quantum Monte Carlo treatment of the five-orbital impurity problem. In both cases we find low energy resonances in the density of states of all five Co $d$ orbitals. The corresponding self-energies indicate the formation of a Fermi liquid state at low temperatures. Our calculations yield the characteristic energy scale---the Kondo temperature---for both systems in good agreement with experiments. We quantify the charge fluctuations in both geometries and suggest that Co in Cu must be described by an Anderson impurity model rather than by a model assuming frozen impurity valency at low energies. We show that fluctuations of the orbital degrees of freedom are crucial for explaining the Kondo temperatures obtained in our calculations and measured in experiments.

Valency

Anderson impurity model

Density of states

10.1103/physrevb.85.085114

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Citations (58)

Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe

npj Computational Materials (2022)

E. A. Stepanov Viktor Harkov Malte Rösner A. I. Lichtenstein M. I. Katsnelson

Abstract Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena. In this work, we systematically 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.

Charge Density Wave

10.1038/s41524-022-00798-4

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Citations (39)

Observation of Hubbard Bands in $γ$-Manganese

arXiv (Cornell University) (2001)

Silke Biermann A. Dallmeyer C. Carbone Wolfgang Eberhardt C. Pampuch

We present angle-resolved photoemission spectra of the $γ$-phase of manganese as well as a theoretical analysis using a recently developed approach that combines density functional and dynamical mean field methods (LDA+DMFT). The comparison of experimental data and theoretical predictions allows us to identify effects of the Coulomb correlations, namely the presence of broad and undispersive Hubbard bands in this system.

10.48550/arxiv.cond-mat/0112430

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Sub-cycle multidimensional spectroscopy of strongly correlated materials

Nature Photonics (2024)

V. N. Valmispild E. Gorelov Martin Eckstein A. I. Lichtenstein Hideo Aoki

Abstract Strongly correlated solids are complex and fascinating quantum systems, where new electronic states continue to emerge, especially when interaction with light triggers interplay between them. In this interplay, a sub-laser-cycle electronic response is particularly attractive as a tool for the ultrafast manipulation of matter at the petahertz scale. Here we introduce a new type of nonlinear multidimensional spectroscopy, which allows us to unravel charge and energy flows in strongly correlated systems interacting with few-cycle infrared pulses and the complex interplay between different correlated states evolving on the sub-femtosecond timescale. We demonstrate that the sub-cycle spectroscopy of a single-particle 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 ultrashort, intense electric-field transients, we resolve the sub-femtosecond pathways of charge and energy flows between localized and delocalized many-body states and the creation of a highly correlated state surviving after the end of the laser pulse. Our findings open the way towards a regime of imaging and manipulating strongly correlated materials at optical rates, beyond the multicycle approach employed in Floquet engineering, with the sub-cycle response being a key tool for accessing many-body phenomena.

Attosecond

Strongly correlated material

Metastability

10.1038/s41566-023-01371-1

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Exchange parameters of strongly correlated materials: extraction from spin-polarised density functional theory plus dynamical mean field theory

arXiv (Cornell University) (2015)

Y. O. Kvashnin Oscar Grånäs Igor Di Marco M. I. Katsnelson A. I. Lichtenstein

In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure is modelled with the help of a full-potential linear muffin-tin orbital method. The effects of strong electron correlations are considered within the charge self-consistent density functional theory plus dynamical mean-field theory (DFT+DMFT). The exchange parameters are then extracted using the magnetic force theorem, hence all the calculations are performed within a single computational framework. The method allows to investigate how the $J_{ij}$-parameters are affected by dynamical electron correlations. In addition to describing the formalism and details of the implementation, we also present magnetic properties of a few commonly discussed systems, characterised by different degrees of electron localisation. In bcc Fe we found a minor renormalisation of the $J_{ij}$ interactions once the dynamical correlations are introduced. However, generally, if the magnetic coupling has several competing contributions from different orbitals, the redistribution of the spectral weight and changes in the exchange splitting of these states can lead to a dramatic modification of the total interaction parameter. In NiO we found that both static and dynamical mean-field results provide an adequate description of the exchange interactions, which is somewhat surprising given the fact that these two methods result in quite different electronic structures. By employing Hubbard-I approximation for the treatment of the $4f$ states in hcp Gd we reproduce the experimentally observed multiplet structure. The calculated exchange parameters result to be rather close to the ones obtained by treating the $4f$ electrons as non-interacting core states.

Strongly correlated material

Multiplet

Mean field theory

10.48550/arxiv.1503.02864

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Citations (3)

Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C2F and C2H

Physical review. B./Physical review. B (2016)

В. В. Мазуренко А. Н. Руденко S. A. Nikolaev Darya Medvedeva A. I. Lichtenstein

According to Lieb's theorem the ferromagnetic interaction in graphene-based materials with bipartite lattice is a result of disbalance between the number of sites available for ${p}_{z}$ electrons in different sublattices. Here we report on another mechanism of the ferromagnetism in functionalized graphene that is the direct exchange interaction between spin orbitals. By the example of the single-side semihydrogenated (${\mathrm{C}}_{2}\mathrm{H}$) and semifluorinated (${\mathrm{C}}_{2}\mathrm{F}$) graphene we show that such a coupling can partially or even fully compensate antiferromagnetic character of indirect exchange interactions reported earlier [Phys. Rev. B 88, 081405(R) (2013)]. As a result, ${\mathrm{C}}_{2}\mathrm{H}$ is found to be a two-dimensional material with the isotropic ferromagnetic interaction and negligibly small magnetic anisotropy, which prevents the formation of the long-range magnetic order at finite temperature in accordance with the Mermin-Wagner theorem. This gives a rare example of a system where direct exchange interactions play a crucial role in determining a magnetic structure. In turn, ${\mathrm{C}}_{2}\mathrm{F}$ is found to be at the threshold of the antiferromagnetic-ferromagnetic instability, which in combination with the Dzyaloshinskii-Moriya interaction can lead to a skyrmion state.

Exchange interaction

Lattice (music)

10.1103/physrevb.94.214411

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Citations (62)