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Michael Potthoff

Publications and source records attributed to Michael Potthoff.

At least 55 records · Page 3Linked to original sources
arXiv2014

Strong-coupling limit of depleted Kondo- and Anderson-lattice models

Fourth-order strong-coupling degenerate perturbation theory is used to derive an effective low-energy Hamiltonian for the Kondo-lattice model with a depleted system of localized spins. In the strong-J limit, completely local Kondo singlets are formed at the spinful sites which bind a fraction of conduction electrons. The low-energy theory describes the scattering of the excess conduction electrons at the Kondo singlets as well as their effective interactions generated by virtual excitations of the singlets. Besides the Hubbard term, already discussed by Nozieres, we find a ferromagnetic Heisenberg interaction, an antiferromagnetic isospin interaction, a correlated hopping and, in more than one dimensions, three- and four-site interactions. The interaction term can be cast into highly symmetric and formally simple spin-only form using the spin of the bonding orbital symmetrically centered around the Kondo singlet. This spin is non-local. We show that, depending on the geometry of the depleted lattice, spatial overlap of the non-local spins around different Kondo singlets may cause ferromagnetic order. This is sustained by a rigorous argument, applicable to the half-filled model, by a variational analysis of the stability of the fully polarized Fermi sea of excess conduction electrons as well as by exact diagonalization of the effective model. A similar fourth-order perturbative analysis is performed for the depleted Anderson lattice in the limit of strong hybridization. Even in a parameter regime where the Schrieffer-Wolff transformation does not apply, this yields the same effective theory albeit with a different coupling constant.

cond-mat.str-el↗
arXiv2014

Cooperation of different exchange mechanisms in confined magnetic systems

The diluted Kondo lattice model is investigated at strong antiferromagnetic local exchange couplings J, where almost local Kondo clouds drastically restrict the motion of conduction electrons, giving rise to the possibility of quantum localization of conduction electrons for certain geometries of impurity spins. This localization may lead to the formation of local magnetic moments in the conduction-electron system, and the inverse indirect magnetic exchange (IIME), provided by virtual excitations of the Kondo singlets, couples those local moments to the remaining electrons. Exemplarily, we study the one-dimensional two-impurity Kondo model with impurity spins near the chain ends, which supports the formation of conduction-electron magnetic moments at the edges of the chain for sufficiently strong J. Employing degenerate perturbation theory as well as analyzing spin gaps numerically by means of the density-matrix renormalization group, it is shown that the low-energy physics of the model can be well captured within an effective antiferromagnetic RKKY-like two-spin model ("RKKY from IIME") or within an effective central-spin model, depending on edge-spin distance and system size.

cond-mat.quant-gas↗
arXiv2014

Ferromagnetism of magnetic impurities coupled indirectly via conduction electrons: Insights from various theoretical approaches

The magnetic ground-state properties of the periodic Anderson model with a regular depletion of the correlated sites are analyzed within different theoretical approaches. We consider the model on the one-dimensional chain and on the two-dimensional square lattice with hopping between nearest neighbors. At half-filling and with correlated impurities present at every second site, the depleted Anderson lattice is the most simple system where the indirect magnetic coupling mediated by the conduction electrons is ferromagnetic. We discuss the underlying electronic structure and the possible mechanisms that result in ferromagnetic long-range order. To this end, different numerical and analytical concepts are applied to the depleted Anderson and also to the related depleted Kondo lattice and are contrasted with each other. This includes numerical approaches, i.e. Hartree-Fock theory, density-matrix renormalization and dynamical mean-field theory, as well as analytical concepts, namely a variant of the Lieb-Mattis theorem and the concept of flat-band ferromagnetism, and finally perturbative approaches, i.e. the effective RKKY exchange in the limit of weak and the "inverse indirect magnetic exchange" in the limit of strong coupling between the conduction band and the impurities.

cond-mat.str-el↗
arXiv2013

Density-matrix functionals from Greens functions

The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the one hand and theories based on many-body wave functions on the other. This link can be used to explicitly construct approximations for the density-matrix functional that are equivalent to standard diagrammatic re-summation techniques and to non-perturbative dynamical mean-field theory in particular. Contrary to functionals of the Green's-function, the exact density-matrix functional is convex and thus provides a true minimum principle which facilitates the calculation of the grand potential and derived equilibrium properties. The benefits of the proposed Green's-function-based density-matrix functional theory for geometrical structure optimization of strongly correlated materials are discussed.

cond-mat.str-el↗
arXiv2013

Nonequilibrium self-energy functional theory

The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by means of a reformulation of the original equilibrium theory in terms of double-time Green's functions on the Keldysh-Matsubara contour. We construct a functional which is stationary at the physical (nonequilibrium) self-energy and which yields the grand potential of the initial thermal state at the physical point. Non-perturbative approximations can be defined by specifying a reference system that serves to generate trial self-energies. These self-energies are varied by varying the reference system's one-particle parameters on the Keldysh-Matsubara contour. In case of thermal equilibrium, the new approach reduces to the conventional SFT. However, "unphysical" variations, i.e., variations that are different on the upper and the lower branch of the Keldysh contour, must be considered to fix the time-dependence of the optimal physical parameters via the variational principle. Functional derivatives in the nonequilibrium SFT Euler equation are carried out analytically to derive conditional equations for the variational parameters that are accessible to a numerical evaluation via a time-propagation scheme. Approximations constructed by means of the nonequilibrium SFT are shown to be inherently causal, internally consistent and to respect macroscopic conservation laws resulting from gauge symmetries of the Hamiltonian. This comprises the nonequilibrium dynamical mean-field theory but also dynamical-impurity and variational-cluster approximations that are specified by reference systems with a finite number of degrees of freedom. In this way, non-perturbative and consistent approximations can be set up, the numerical evaluation of which is accessible to an exact-diagonalization approach.

cond-mat.str-el↗
arXiv2013

Inverse indirect magnetic exchange

Magnetic moments strongly coupled to the spins of conduction electrons in a nanostructure can confine the conduction-electron motion due to scattering at almost localized Kondo singlets. We study the resulting local-moment formation in the conduction-electron system and the magnetic exchange coupling mediated by the Kondo singlets. Its distance dependence is oscillatory and induces robust ferro- or antiferromagnetic order in multi-impurity systems.

cond-mat.str-el↗
arXiv2013

Boundary and finite-size effects in the competition between indirect magnetic exchange and Kondo screening

A system of conduction electrons can mediate an indirect magnetic exchange between magnetic impurites. The nonlocal exchange typically competes with the local Kondo screening of the impurity magnetic moments. In case of magnetic adatoms on non-magnetic surfaces this competition is expected to be affected by different confinement effects. Here we study this situation in the regime of intermediate hybridization strengths by means of real-space dynamical mean-field theory for a one-dimensional two-impurity Anderson model. Depending on the presence of a boundary and depending on the system size, a crossover between nonlocal and local singlet formation is observed in corresponding magnetic susceptibilities. The crossover is driven by the strong sensitivity of the Kondo temperature on the local density of states.

cond-mat.str-el↗
arXiv2013

Dynamical symmetry between spin and charge excitations studied by a plaquette mean-field approach in two dimensions

The real-time dynamics of local occupation numbers in a Hubbard model on a 6x6 square lattice is studied by means of the non-equilibrium generalization of the cluster-perturbation theory. The cluster approach is adapted to studies of two-dimensional lattice systems by using concepts of multiple-scattering theory and a component decomposition of the non-equilibrium Green's function on the Keldysh-Matsubara contour. We consider "classical" initial states formed as tensor products of states on 2x2-plaquettes and trace the effects of the inter-plaquette hopping in the final-state dynamics. Two different initially excited states are considered on an individual plaquette, a fully polarized staggered spin state (Néel) and a fully polarized charge-density wave (CDW). The final-state dynamics is constrained by a dynamical symmetry, i.e. the time-evolution operator and certain observables are invariant under an anti-unitary transformation composed of time reversal, an asymmetric particle-hole, and a staggered sign transformation. We find an interesting interrelation between this dynamical symmetry and the separation of energy and time scales: In case of a global excitation with all plaquettes excited, the initial Néel and the initial CDW states are linked by the transformation. This prevents an efficient relaxation of the CDW state on the short time scale governing the dynamics of charge degrees of freedom. Contrary, the CDW state is found to relax much faster than the Néel state in case of a local excitation on a single plaquette where the symmetry relation between the two states is broken by the coupling to the environment.

cond-mat.str-el↗
arXiv2012

Competition between Kondo screening and indirect magnetic exchange in a quantum box

Nanoscale systems of metal atoms antiferromagnetically exchange coupled to several magnetic impurities are shown to exhibit an unconventional re-entrant competition between Kondo screening and indirect magnetic exchange interaction. Depending on the atomic positions of the magnetic moments, the total ground-state spin deviates from predictions of standard Ruderman-Kittel-Kasuya-Yosida perturbation theory. The effect shows up on an energy scale larger than the level width induced by the coupling to the environment and is experimentally verifiable by studying magnetic field dependencies.

cond-mat.str-el↗
arXiv2012

Dynamical mean-field theory of indirect magnetic exchange

To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT) appears attractive as it can be applied to systems of almost arbitrary geometry and complexity. While R-DMFT describes the Kondo effect of a single adatom exactly, indirect magnetic (RKKY) exchange is taken into account on an approximate level only. Here, we consider a simplified model system consisting of two magnetic Hubbard sites ("adatoms") hybridizing with a non-interacting tight-binding chain ("substrate surface"). This two-impurity Anderson model incorporates the competition between the Kondo effect and indirect exchange but is amenable to an exact numerical solution via the density-matrix renormalization group (DMRG). The particle-hole symmetric model at half-filling and zero temperature is used to benchmark R-DMFT results for the magnetic coupling between the two adatoms and for the magnetic properties induced in the substrate. In particular, the dependence of the local adatom and the nonlocal adatom-adatom static susceptibilities as well as the magnetic response of the substrate on the distance between the adatoms and on the strength of their coupling with the substrate is studied. We find both, excellent agreement with the DMRG data even on subtle details of the competition between RKKY exchange and the Kondo effect but also complete failure of the R-DMFT, depending on the parameter regime considered. R-DMFT calculations are performed using the Lanczos method as impurity solver. With the real-space extension of the two-site DMFT, we also benchmark a simplified R-DMFT variant.

cond-mat.str-el↗
arXiv2012

Doublon dynamics in the extended Fermi Hubbard model

Two fermions occupying the same site of a lattice model with strongly repulsive Hubbard-type interaction U form a doublon, a long-living excitation the decay of which is suppressed because of energy conservation. By means of an exact-diagonalization approach based on the Krylov-space technique, we study the dynamics of a single doublon, of two doublons, and of a doublon in the presence of two additional fermions prepared locally in the initial state of the extended Hubbard model. The time dependence of the expectation value of the double occupancy at the different sites of a large one-dimensional lattice is analyzed by perturbative arguments. In this way the spatiotemporal evolution of the doublon can be understood. The initial decay takes place on a short time scale 1/U, and the long-time average of the decayed fraction of the total double occupancy scales as 1/U^2 . We demonstrate how the dynamics of a doublon in the initial state is related to the spectrum of two-fermion excitations obtained from linear-response theory, we work out the difference between doublons composed of fermions vs doublons composed of bosons, and we show that despite the increase of phase space for inelastic decay processes, the stability of a doublon is enhanced by the presence of additional fermions on an intermediate time scale.

cond-mat.quant-gas↗
arXiv2012

Static and dynamic variational principles for strongly correlated electron systems

The equilibrium state of a system consisting of a large number of strongly interacting electrons can be characterized by its density operator. This gives a direct access to the ground-state energy or, at finite temperatures, to the free energy of the system as well as to other static physical quantities. Elementary excitations of the system, on the other hand, are described within the language of Green's functions, i.e. time- or frequency-dependent dynamic quantities which give a direct access to the linear response of the system subjected to a weak time-dependent external perturbation. A typical example is angle-revolved photoemission spectroscopy which is linked to the single-electron Green's function. Since usually both, the static as well as the dynamic physical quantities, cannot be obtained exactly for lattice fermion models like the Hubbard model, one has to resort to approximations. Opposed to more ad hoc treatments, variational principles promise to provide consistent and controlled approximations. Here, the Ritz principle and a generalized version of the Ritz principle at finite temperatures for the static case on the one hand and a dynamical variational principle for the single-electron Green's function or the self-energy on the other hand are introduced, discussed in detail and compared to each other to show up conceptual similarities and differences. In particular, the construction recipe for non-perturbative dynamic approximations is taken over from the construction of static mean-field theory based on the generalized Ritz principle. Within the two different frameworks, it is shown which types of approximations are accessible, and their respective weaknesses and strengths are worked out. Static Hartree-Fock theory as well as dynamical mean-field theory are found as the prototypical approximations.

cond-mat.str-el↗
arXiv2011

Krylov-space approach to the equilibrium and the nonequilibrium single-particle Green's function

The zero-temperature single-particle Green's function of correlated fermion models with moderately large Hilbert-space dimensions can be calculated by means of Krylov-space techniques. The conventional Lanczos approach consists of finding the ground state in a first step, followed by an approximation for the resolvent of the Hamiltonian in a second step. We analyze the character of this approximation and discuss a numerically exact variant of the Lanczos method which is formulated in the time domain. This method is extended to get the nonequilibrium single-particle Green's function defined on the Keldysh-Matsubara contour in the complex time plane. The proposed method will be important as an exact-diagonalization solver in the context of self-consistent or variational cluster-embedding schemes. For the recently developed nonequilibrium cluster-perturbation theory, we discuss the efficient implementation and demonstrate the feasibility of the Krylov-based solver. The dissipation of a strong local magnetic excitation into a non-interacting bath is considered as an example for applications.

cond-mat.str-el↗
arXiv2011

Macrospin approximation and quantum effects in models for magnetization reversal

The thermal activation of magnetization reversal in magnetic nanoparticles is controlled by the anisotropy-energy barrier. Using perturbation theory, exact diagonalization and stability analysis of the ferromagnetic spin-s Heisenberg model with coupling or single-site anisotropy, we study the effects of quantum fluctuations on the height of the energy barrier. Opposed to the classical case, there is no critical anisotropy strength discriminating between reversal via coherent rotation and via nucleation/domain-wall propagation. Quantum fluctuations are seen to lower the barrier depending on the anisotropy strength, dimensionality and system size and shape. In the weak-anisotropy limit, a macrospin model is shown to emerge as the effective low-energy theory where the microscopic spins are tightly aligned due to the ferromagnetic exchange. The calculation provides explicit expressions for the anisotropy parameter of the effective macrospin. We find a reduction of the anisotropy-energy barrier as compared to the classical high spin-s limit.

cond-mat.mes-hall↗
arXiv2011

Self-energy-functional theory

Self-energy-functional theory is a formal framework which allows to derive non-perturbative and thermodynamically consistent approximations for lattice models of strongly correlated electrons from a general dynamical variational principle. The construction of the self-energy functional and the corresponding variational principle is developed within the path-integral formalism. Different cluster mean-field approximations, like the variational cluster approximation and cluster extensions of dynamical mean-field theory are derived in this context and their mutual relationship and internal consistency are discussed.

cond-mat.str-el↗
arXiv2011

Non-equilibrium cluster-perturbation theory

The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the interactions, as a perturbation, it is shown that the CPT can be reformulated as an all-order re-summation of diagrams within standard weak-coupling perturbation theory where vertex corrections are neglected. This reformulation is shown to allow for a straightforward generalization of the CPT to the general non-equilibrium case using contour-ordered Green's functions. Solving the resulting generalized CPT equation on the discretized Keldysh-Matsubara time contour, the transient dynamics of an essentially arbitrary initial pure or mixed state can be traced. In this way, the time-dependent expectation values of one-particle observables can be obtained within an approximation that neglects spatial correlations beyond the extension of the reference cluster. The necessary computational effort is very moderate. A detailed discussion and simple test calculations are presented to demonstrate the strengths and the shortcomings of the proposed approach. The non-equilibrium CPT is systematic and is controlled in principle by the inverse cluster size. It interpolates between the non-interacting and the atomic or decoupled-cluster limit which are recovered exactly and is found to predict the correct dynamics at very short times in a general non-trivial case. The effects of initial-state correlations on the subsequent dynamics and the necessity to extend the Keldysh contour by the imaginary Matsubara branch are analyzed carefully and demonstrated numerically. It is furthermore shown that the approach can describe the dissipation of spin and charge to an uncorrelated bath with an essentially arbitrary number of degrees of freedom.

cond-mat.str-el↗
arXiv2011

Anomalous magnetic anisotropy of the topmost surface layer of Ni(110)

The orientation of the magnetization of a Ni(110) surface was investigated using techniques with different probing depths. By making use of electron capture into excited states of fast He atoms, we found that the magnetization of the topmost surface layer is not aligned along the easy axes of Ni. However, for a 50 ML film Fe on Ni(110) we observed the magnetization of the topmost Fe surface layer is along the easy axes of Fe.

cond-mat.mtrl-sci↗