arXiv subjects

M. Daghofer

Publications and source records attributed to M. Daghofer.

30 records · Page 2Linked to original sources

arXiv2007

Half-Metallic Ferromagnetism and the spin polarization in CrO$_2$

We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of non-quasiparticle states, which were recently observed as almost currentless minority spin states near the Fermi energy in resonant scattering experients. At zero temperatures, Variational Cluster Approach calculations support the half-metallic nature of CrO$_2$ as seen in superconducting point contact spectroscopy. The combination of these two techniques allowed us to qualitatively describe the spin-polarization in CrO$_2$.

cond-mat.str-el↗

arXiv2006

Perfect Tempering

Multimodal structures in the sampling density (e.g. two competing phases) can be a serious problem for traditional Markov Chain Monte Carlo (MCMC), because correct sampling of the different structures can only be guaranteed for infinite sampling time. Samples may not decouple from the initial configuration for a long time and autocorrelation times may be hard to determine. We analyze a suitable modification (C. J. Geyer and E. A. Thompson, J. Amer. Statist. Assoc., 90, 909, 1995) of the simulated tempering idea (E. Marinari and G. Parisi, Europhys. Lett. 19, 451, 1992), which has orders of magnitude smaller autocorrelation times for multimodal sampling densities and which samples all peaks of multimodal structures according to their weight. The method generates exact, i.e. uncorrelated, samples and thus gives access to reliable error estimates. Exact tempering is applicable to arbitrary (continuous or discreet) sampling densities and moreover presents a possibility to calculate integrals over the density (e.g. the partition function for the Boltzmann distribution), which are not accessible by usual MCMC.

physics.data-an↗

arXiv2006

Magnetic properties of spin-orbital polarons in lightly doped cobaltates

We present a numerical treatment of a spin-orbital polaron model for Na_xCoO_2 at small hole concentration (0.7 < x < 1). We demonstrate how the polarons account for the peculiar magnetic properties of this layered compound: They explain the large susceptibility; their internal degrees of freedom lead both to a negative Curie-Weiss temperature and yet to a ferromagnetic intra-layer interaction, thereby resolving a puzzling contradiction between these observations. We make specific predictions on the momentum and energy location of excitations resulting from the internal degrees of freedom of the polaron, and discuss their impact on spin-wave damping.

cond-mat.str-el↗

arXiv2006

Temperature effects in a spin-orbital model for manganites

We study a two-dimensional effective orbital superexchange model derived for strongly correlated e_g electrons coupled to t_{2g} core spins in layered manganites. One finds that the ferromagnetic and antiferromagnetic correlations closely compete, and small changes of parameters can switch the type of magnetic order. For the same reason, spin order is easily destroyed with rising temperature, while alternating orbital correlations can persist to temperatures where FM order has already melted. A scenario for the AF phase observed in LaSrMnO_4 is presented.

cond-mat.str-el↗

arXiv2006

Doping dependence of spin and orbital correlations in layered manganites

We investigate the interplay between spin and orbital correlations in monolayer and bilayer manganites using an effective spin-orbital t-J model which treats explicitly the e_g orbital degrees of freedom coupled to classical t_{2g} spins. Using finite clusters with periodic boundary conditions, the orbital many-body problem is solved by exact diagonalization, either by optimizing spin configuration at zero temperature, or by using classical Monte-Carlo for the spin subsystem at finite temperature. In undoped two-dimensional clusters, a complementary behavior of orbital and spin correlations is found - the ferromagnetic spin order coexists with alternating orbital order, while the antiferromagnetic spin order, triggered by t_{2g} spin superexchange, coexists with ferro-orbital order. With finite crystal field term, we introduce a realistic model for La_{1-x}Sr_{1+x}MnO_4, describing a gradual change from predominantly out-of-plane 3z^2-r^2 to in-plane x^2-y^2 orbital occupation under increasing doping. The present electronic model is sufficient to explain the stability of the CE phase in monolayer manganites at doping x=0.5, and also yields the C-type antiferromagnetic phase found in Nd_{1-x}Sr_{1+x}MnO_4 at high doping. Also in bilayer manganites magnetic phases and the accompanying orbital order change with increasing doping. Here the model predicts C-AF and G-AF phases at high doping x>0.75, as found experimentally in La_{2-2x}Sr_{1+2x}Mn_2O_7.

cond-mat.str-el↗

arXiv2005

Aspects of the FM Kondo Model: From Unbiased MC Simulations to Back-of-an-Envelope Explanations

Effective models are derived from the ferromagnetic Kondo lattice model with classical corespins, which greatly reduce the numerical effort. Results for these models are presented. They indicate that double exchange gives the correct order of magnitude and the correct doping dependence of the Curie temperature. Furthermore, we find that the jump in the particle density previously interpreted as phase separation is rather explained by ferromagnetic polarons.

cond-mat.str-el↗

arXiv2005

Ferromagnetic polarons in the one-dimensional ferromagnetic Kondo model with quantum mechanical S=3/2 core spins

We present an extensive numerical study of the ferromagnetic Kondo lattice model with quantum mechanical S=3/2 core spins. We treat one orbital per site in one dimension using the density matrix renormalization group and include on-site Coulomb repulsion between the electrons. We examine parameters relevant to manganites, treating the range of low to intermediate doping, 0<x<0.5. In particular, we investigate whether quantum fluctuations favor phase separation over the ferromagnetic polarons observed in a model with classical core spins. We obtain very good agreement of the quantum model with previous results for the classical model, finding separated polarons which are repulsive at short distance for finite t_2g superexchange J'. Taking on-site Coulomb repulsion into account, we observe phase separation for small but finite superexchange J', while for larger J' polarons are favored in accordance with simple energy considerations previously applied to classical spins. We discuss the interpretation of compressibilities and present a phase diagram with respect to doping and the t_2g superexchange parameter J' with and without Coulomb repulsion.

cond-mat.str-el↗

arXiv2005

Onset of metallic ferromagnetism in a doped spin-orbital chain

Starting from a spin-orbital model for doped manganites, we investigate a competition between ferromagnetic and antiferromagnetic order in a one-dimensional model at finite temperature. The magnetic and orbital order at half filling support each other and depend on a small antiferromagnetic superexchange between t_{2g} spins and on an alternating Jahn-Teller potential. The crossover to a metallic ferromagnetic phase found at finite doping is partly suppressed by the Jahn-Teller potential which may localize e_g electrons.

cond-mat.str-el↗

arXiv2005

Orbital polarons versus itinerant e_g electrons in doped manganites

We study an effective one-dimensional (1D) orbital t-J model derived for strongly correlated e_g electrons in doped manganites. The ferromagnetic spin order at half filling is supported by orbital superexchange prop. to J which stabilizes orbital order with alternating x^2-y^2 and 3z^2-r^2 orbitals. In a doped system it competes with the kinetic energy prop. to t. When a single hole is doped to a half-filled chain, its motion is hindered and a localized orbital polaron is formed. An increasing doping generates either separated polarons or phase separation into hole-rich and hole-poor regions, and eventually polarizes the orbitals and gives a it metallic phase with occupied 3z^2-r^2 orbitals. This crossover, investigated by exact diagonalization at zero temperature, is demonstrated both by the behavior of correlation functions and by spectral properties, showing that the orbital chain with Ising superexchange is more classical and thus radically different from the 1D spin t-J model. At finite temperature we derive and investigate an effective 1D orbital model using a combination of exact diagonalization with classical Monte-Carlo for spin correlations. A competition between the antiferromagnetic and ferromagnetic spin order was established at half filling, and localized polarons were found for antiferromagnetic interactions at low hole doping. Finally, we clarify that the Jahn-Teller alternating potential stabilizes the orbital order with staggered orbitals, inducing the ferromagnetic spin order and enhancing the localized features in the excitation spectra. Implications of these findings for colossal magnetoresistance manganites are discussed.

cond-mat.str-el↗

arXiv2004

Ferromagnetic Polarons, Phase Separation, Stripes and Polaron Lattice: The two- and three-dimensional ferromagnetic Kondo Model

We investigate the two- and three-dimensional ferromagnetic Kondo lattice model by unbiased Monte Carlo simulations. A phase diagram for the two-dimensional model is presented, in which the stability of magnetic order and ferromagnetic polarons is examined with respect to the antiferromagnetic superexchange J' and temperature. The Monte Carlo simulations reveal that J' > 0.02 strengthens individual polarons while small J' < 0.02 favors larger clusters and phase separation except for small doping. Lowering the temperature stabilizes ferromagnetic polarons for realistic J' > 0.01, while phase separation is only favored for very small J' < 0.01. Our Monte Carlo simulations show that low temperatures can lead to diagonal or vertical stripes depending on J'. Simulations for three-dimensional systems yield ferromagnetic polarons, which form a `polaron lattice' at higher doping levels 0.2 < x < 0.23, when independent polarons do no longer fit into the system. No tendency to phase separation is observed in three dimensions.

cond-mat.str-el↗

arXiv2004

Polaronic Aspects of the two-dimensional Ferromagnetic Kondo Model

The 2D ferromagnetic Kondo model with classical corespins is studied for a hole doping up to x = 0.125 via unbiased Monte Carlo (MC) simulations. A canonical algorithm for finite temperatures is developed. We show that with realistic parameters for the manganites and at low temperatures, the double-exchange mechanism does not lead to phase separation on a two-dimensional lattice but rather stabilizes individual ferromagnetic polarons. A detailed analysis of unbiased MC results reveals that the polarons can be treated as independent particles. It is found that a simple polaron model perfectly describes the physics of the FM Kondo model. The ferromagnetic polaron picture provides an obvious explanation for the pseudogap in the one-particle spectral function $A_k(ω)$ observed in the FM Kondo model.

cond-mat.str-el↗

arXiv2004

Single particle spectrum of the flux phase in the FM Kondo Model

We investigate the 2D ferromagnetic Kondo lattice model for manganites with classical corespins at Hund's rule coupling J_H=6, with antiferromagnetic superexchange 0.03 < J' < 0.05. We employ canonical and grand canonical unbiased Monte Carlo simulations and find paramagnetism, weak ferromagnetism and the Flux phase, depending on doping and on J'. The observed single particle spectrum in the flux phase differs from the idealized infinite lattice case, but agrees well with an idealized finite lattice case with thermal fluctuations.

cond-mat.str-el↗