arXiv subjects

Thomas Pruschke

Publications and source records attributed to Thomas Pruschke.

At least 37 records · Page 2Linked to original sources

arXiv2011

Finite-temperature spectra and quasiparticle interference in Kondo lattices: From light electrons to coherent heavy quasiparticles

Recent advances in scanning tunneling spectroscopy performed on heavy-fermion metals provide a window onto local electronic properties of composite heavy-electron quasiparticles. Here we theoretically investigate the energy and temperature evolution of single-particle spectra and their quasiparticle interference caused by point-like impurities in the framework of a periodic Anderson model. By numerically solving dynamical-mean-field-theory equations, we are able to access all temperatures and to capture the crossover from weakly interacting c and f electrons to fully coherent heavy quasiparticles. Remarkably, this crossover occurs in a dynamical fashion at an energy-dependent crossover temperature. We study in detail the associated Fermi-surface reconstruction and characterize the incoherent regime near the Kondo temperature. Finally, we link our results to current heavy-fermion experiments.

cond-mat.str-el↗

arXiv2011

Thermopower for a molecule with vibrational degrees of freedom

We propose a simple model to study resonant tunneling through an organic molecule between to conducting leads, taking into account the vibrational modes of the molecule. We solve the model approximately analytically in the weak coupling limit and give explicit expressions for the thermopower and Seebeck coefficient. The behavior of these two quantities is studied as function of model parameters and temperature. For a certain regime of parameters a rather peculiar variation of the thermopower and Seebeck coefficient is observed. Although the model is very simple, we expect it to give some nontrivial insight into thermal transport properties through nan-devices. Furthermore, because we can provide an analytical solution, it may eventually serve as benchmark for more advanced analytical or computational methods.

cond-mat.mes-hall↗

arXiv2011

Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard density-functional-theory based calculations and it avoids ambiguities of double-counting terms inherent to other approaches. Like the dynamical mean-field theory, we employ a local approximation for explicit correlations. Aiming at the ground state only, trade some of the complexity of Green's function based many-particle methods against efficiency. Using short Hubbard chains as test systems we demonstrate that the method captures ground state properties, such as left-right-correlation, beyond those accessible by mean-field theories.

cond-mat.str-el↗

arXiv2011

Spectral properties of the three-dimensional Hubbard model

We present momentum resolved single-particle spectra for the three-dimensional Hubbard model for the paramagnetic and antiferromagnetically ordered phase obtained within the dynamical cluster approximation. The effective cluster problem is solved by continuous-time Quantum Monte Carlo simulations. The absence of a time discretization error and the ability to perform Monte Carlo measurements directly in Matsubara frequencies enable us to analytically continue the self-energies by maximum entropy, which is essential to obtain momentum resolved spectral functions for the N'eel state. We investigate the dependence on temperature and interaction strength and the effect of magnetic frustration introduced by a next-nearest neighbor hopping. One particular question we address here is the influence of the frustrating interaction on the metal insulator transition of the three-dimensional Hubbard model.

cond-mat.str-el↗

arXiv2011

Sub-matrix updates for the Continuous-Time Auxiliary Field algorithm

We present a sub-matrix update algorithm for the continuous-time auxiliary field method that allows the simulation of large lattice and impurity problems. The algorithm takes optimal advantage of modern CPU architectures by consistently using matrix instead of vector operations, resulting in a speedup of a factor of $\approx 8$ and thereby allowing access to larger systems and lower temperature. We illustrate the power of our algorithm at the example of a cluster dynamical mean field simulation of the Néel transition in the three-dimensional Hubbard model, where we show momentum dependent self-energies for clusters with up to 100 sites.

cond-mat.str-el↗

arXiv2011

Multi-step approach to microscopic models for frustrated quantum magnets - the case of the natural mineral azurite

The natural mineral azurite Cu$_3$(CO$_3$)$_2$(OH)$_2$ is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.

cond-mat.str-el↗

arXiv2011

Orbital Order, Metal Insulator Transition, and Magnetoresistance-Effect in the two-orbital Hubbard model

We study the effects of temperature and magnetic field on a two-orbital Hubbard model within dynamical mean field theory. We focus on the quarter filled system, which is a special point in the phase diagram due to orbital degeneracy. At this particular filling the model exhibits two different long-range order mechanisms, namely orbital order and ferromagnetism. Both can cooperate but do not rely on each other's presence, creating a rich phase diagram. Particularly, in the vicinity of the phase transition to an orbitally ordered ferromagnetic state, we observe a strong magnetoresistance effect. Besides the low temperature phase transitions, we also observe a crossover between a paramagnetic insulating and a paramagnetic metallic state for increasing Hund's coupling at high temperatures.

cond-mat.str-el↗

arXiv2011

Magnetic anisotropy effects on quantum impurities in superconducting host

We study the magnetic anisotropy effects on the localized sub-gap excitations induced by quantum impurities coupled to a superconducting host. We establish the ground-state phase diagrams for single-channel and two-channel high-spin Kondo impurities; they unveil surprising complexity that results from the (multi-stage) Kondo screening in competition with the superconducting correlations and the magnetic anisotropy splitting of the spin multiplets. We discuss the possibility of detecting the Zeeman splitting of the sub-gap states, which would provide an interesting spectroscopic tool for studying the magnetism on the single-atom level. We also study the problem of two impurities coupled by the Heisenberg exchange interaction, and we follow the evolution of the sub-gap states for both antiferromagnetic and ferromagnetic coupling. For sufficiently strong antiferromagnetic coupling, the impurities bind into a singlet state that is non-magnetic, thus the sub-gap states move to the edge of the gap and can no longer be discerned. For ferromagnetic coupling, some excited states remain present inside the gap.

cond-mat.supr-con↗

arXiv2011

Long-range Kondo signature of a single magnetic impurity

The Kondo effect, one of the oldest correlation phenomena known in condensed matter physics, has regained attention due to scanning tunneling spectroscopy (STS) experiments performed on single magnetic impurities. Despite the sub-nanometer resolution capability of local probe techniques one of the fundamental aspects of Kondo physics, its spatial extension, is still subject to discussion. Up to now all STS studies on single adsorbed atoms have shown that observable Kondo features rapidly vanish with increasing distance from the impurity. Here we report on a hitherto unobserved long range Kondo signature for single magnetic atoms of Fe and Co buried under a Cu(100) surface. We present a theoretical interpretation of the measured signatures using a combined approach of band structure and many-body numerical renormalization group (NRG) calculations. These are in excellent agreement with the rich spatially and spectroscopically resolved experimental data.

cond-mat.str-el↗

arXiv2010

Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on CuN/Cu(100) surface

We study the effects of the exchange interaction between an adsorbed magnetic atom with easy-axis magnetic anisotropy and the conduction-band electrons from the substrate. We model the system using an anisotropic Kondo model and we compute the impurity spectral function which is related to the differential conductance (dI/dV) spectra measured using a scanning tunneling microscope. To make contact with the known experimental results for iron atoms on the CuN/Cu(100) surface [Hirjibehedin et al., Science {\bf 317}, 1199 (2007)], we calculated the spectral functions in the presence of an external magnetic field of varying strength applied along all three spatial directions. It is possible to establish an upper bound on the coupling constant J: in the range of the magnetic fields for which the experimental results are currently known (up to 7T), the low-energy features in the calculated spectra agree well with the measured dI/dV spectra if the exchange coupling constant J is at most half as large as that for cobalt atoms on the same surface. We show that for even higher magnetic field (between 8 and 9T) applied along the ``hollow direction'', the impurity energy states cross, giving rise to a Kondo effect which takes the form of a zero-bias resonance. The paper introduces an approach for calculating the expectation values of global spin operators and all components of the impurity magnetic susceptibility tensor in numerical renormalization group (NRG) calculations with no spin symmetry. An appendix contains a density-functional-theory (DFT) study of the Cu and Fe adsorbates on CuN/Cu(100) surface: we compare magnetic moments, as well as orbital energies, occupancies, centers, and spreads by calculating the maximally localized Wannier orbitals of the adsorbates.

cond-mat.mes-hall↗

arXiv2010

Ferromagnetism of cold fermions loaded into a decorated square lattice

We investigate two-component ultracold fermions loaded into a decorated square lattice, which are described by the Hubbard model with repulsive interactions and nearest neighbor hoppings. By combining the real-space dynamical mean-field theory with the numerical renormalization group method, we discuss how a ferromagnetically ordered ground state in the weak coupling regime, which originates from the existence of a dispersionless band, is adiabatically connected to a Heisenberg ferrimagnetic state in the strong coupling limit. The effects of level splitting and hopping imbalance are also addressed.

cond-mat.quant-gas↗

arXiv2010

Continuous-Time Quantum Monte Carlo and Maximum Entropy Approach to an Imaginary-Time Formulation of Strongly Correlated Steady-State Transport

Recently Han and Heary proposed an approach to steady-state quantum transport through mesoscopic structures, which maps the non-equilibrium problem onto a family of auxiliary quantum impurity systems subject to imaginary voltages. We employ continuous-time quantum Monte-Carlo solvers to calculate accurate imaginary time data for the auxiliary models. The spectral function is obtained from a maximum entropy analytical continuation in both Matsubara frequency and complexified voltage. To enable the analytical continuation we construct a kernel which is compatible with the analytical structure of the theory. While it remains a formidable task to extract reliable spectral functions from this unbiased procedure, particularly for large voltages, our results indicate that the method in principle yields results in agreement with those obtained by other methods.

cond-mat.str-el↗

arXiv2009

Magnetic groundstates in a correlated two orbital Hubbard model

We examine the orbital and magnetic order of the two orbital Hubbard model within dynamical mean field theory. The model describes the low energy physics of a partially filled $e_g$-band as can be found in some transition metal compounds. The model shows antiferromagnetic as well as ferromagnetic phases. For stabilizing ferromagnetism we find that Hund's coupling is particularly important. Quarter filling represents a very special situation in the phase diagram, where the coupling of spin, charge, and orbital degrees of freedom are involved. Exactly at quarter filling we find a metal insulator transition (MIT) between two almost fully polarized ferromagnetic states. This MIT can be tuned by changing the local interaction strength and seems to be a first order transition at zero temperature. Apart from these ferromagnetic states we were also able to stabilize antiferromagnetic and charge ordered phases at quarter filling, depending on the interaction parameters.

cond-mat.str-el↗

arXiv2009

Superconductivity in the Kondo lattice model

We study the Kondo lattice model with additional attractive interaction between the conduction electrons within the dynamical mean-field theory using the numerical renormalization group to solve the effective quantum impurity problem. In addition to normal-state and magnetic phases we also allow for the occurrence of a superconducting phase. In the normal phase we observe a very sensitive dependence of the low-energy scale on the conduction-electron interaction. We discuss the dependence of the superconducting transition on the interplay between attractive interaction and Kondo exchange.

cond-mat.str-el↗

arXiv2009

Van Hove singularities in the paramagnetic phase of the Hubbard model: a DMFT study

Using the dynamical mean-field theory (DMFT) we study the paramagnetic phase of the Hubbard model with the density of states (DOS) corresponding to the three-dimensional cubic lattice and the two-dimensional square lattice, as well as a DOS with inverse square root singularity. We show that the electron correlations rapidly smooth out the square-root van Hove singularities (kinks) in the spectral function for the 3D lattice and that the Mott metal-insulator transition (MIT) as well as the magnetic-field-induced MIT differ only little from the well-known results for the Bethe lattice. The consequences of the logarithmic singularity in the DOS for the 2D lattice are more dramatic. At half filling, the divergence pinned at the Fermi level is not washed out, only its integrated weight decreases as the interaction is increased. While the Mott transition is still of the usual kind, the magnetic-field-induced MIT falls into a different universality class as there is no field-induced localization of quasiparticles. In the case of a power-law singularity in the DOS at the Fermi level, the power-law singularity persists in the presence of interaction, albeit with a different exponent, and the effective impurity model in the DMFT turns out to be a pseudo-gap Anderson impurity model with a hybridization function which vanishes at the Fermi level. The system is then a generalized Fermi liquid. At finite doping, regular Fermi liquid behavior is recovered.

cond-mat.str-el↗

arXiv2009

Magnetic phase diagram of the Hubbard model with next-nearest-neighbour hopping

We calculate the magnetic phase diagram of the Hubbard model for a Bethe lattice with nearest neighbour (NN) hopping $t_1$ and next nearest neighbour (NNN) hopping $t_2$ in the limit of infinite coordination. We use the amplitude $t_2/t_1$ of the NNN hopping to tune the density of states (DOS) of the non-interacting system from a situation with particle-hole symmetry to an asymmetric one with van-Hove singularities at the lower ($t_2/t_1>0$) respectively upper ($t_2/t_1<0$) band edge for large enough $|t_2/t_1|$. For this strongly asymmetric situation we find rather extended parameter regions with ferromagnetic states and regions with antiferromagnetic states.

cond-mat.str-el↗

arXiv2009

Splitting of the Kondo resonance in anisotropic magnetic impurities on surfaces

Using the numerical renormalization group method, we study the splitting of the Kondo resonance by a magnetic field applied in different directions in the Kondo model for anisotropic magnetic impurities. Several types of magnetic anisotropy are considered: the XXZ exchange coupling anisotropy J_perp J_z, the longitudinal magnetic anisotropy DS_z^2, and the transverse magnetic anisotropy E(S_x^2-S_y^2). In the spin-1/2 model with the XXZ exchange coupling anisotropy we find very small direction dependence in the magnitude of the splitting. In the spin-3/2 model with the easy-plane (D>0) anisotropy, we observe very unequal magnitudes with further differences between x and y directions in the presence of an additional transverse anisotropy. A simple and rather intuitive interpretation is that the splitting is larger in magnetically soft directions. The magnitude of the splitting is directly related to the energy differences between spin states and it is only weakly modified by some multiplicative factor due to Kondo screening. The results for the S=3/2 model are in good agreement with recent scanning tunneling spectroscopy studies of Co impurities adsorbed on CuN islands on Cu(100) surfaces [A. F. Otte et al., Nature Physics 4, 847 (2008)]

cond-mat.str-el↗

arXiv2008

Half-filled Hubbard Model on a Bethe lattice with next-nearest neighbor hopping

We study the interplay between Néel-antiferromagnetism and the paramagnetic metal-insulator-transition (PMIT) on a Bethe lattice with nearest and next-nearest eighbor hopping $t_1$ and $t_2$. We concentrate in this paper on the situation at half-filling. For $t_2/t_1\to 1$ the PMIT outgrows the antiferromagnetic phase and shows a scenario similar to V$_2$O$_3$. In this parameter regime we also observe a novel magnetic phase.

cond-mat.str-el↗