arXiv subjects

K. Held

Publications and source records attributed to K. Held.

119 records · Page 7Linked to original sources

arXiv2000

Realistic modeling of strongly correlated electron systems: An introduction to the LDA+DMFT approach

The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become a powerful tool for ab initio investigations of real materials with strong electronic correlations. In this paper an introduction to the basic ideas and the set-up of the LDA+DMFT approach is given. Results for the photoemission spectra of the transition metal oxide La_{1-x}Sr_xTiO_3, obtained by solving the DMFT-equations by quantum Monte-Carlo (QMC) simulations, are presented and are found to be in very good agreement with experiment. The numerically exact DMFT(QMC) solution is compared with results obtained by two approximative solutions, i.e., the iterative perturbation theory and the non-crossing approximation.

cond-mat.str-el↗

arXiv2000

Calculation of photoemission spectra of the doped Mott insulator La_{1-x}Sr_xTiO_3 using LDA+DMFT(QMC)

The spectral properties of La$_{1-x}$Sr$_{x}$TiO$_{3}$, a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band structure as calculated by the local density approximation (LDA), and introduces the missing correlations by the dynamical mean-field theory (DMFT), using numerically exact quantum Monte-Carlo (QMC) techniques to solve the resulting self-consistent multi-band single-impurity problem. The results of the LDA+DMFT(QMC) approach for the photoemission spectra of La$_{1-x}$Sr$_{x}$TiO$_{3}$ are in good agreement with experiment and represent a considerable qualitative and quantitative improvement on standard LDA calculations.

cond-mat.str-el↗

arXiv2000

Mott transition of the f-electron system in the periodic Anderson model with nearest neighbor hybridization

We show analytically that, under certain assumptions, the periodic Anderson model and the Hubbard model become equivalent within the dynamical mean field theory for quasiparticle weight Z -> 0. A scaling relation is derived which is validated numerically using the numerical renormalization group at zero temperature and quantum Monte Carlo simulations at finite temperatures. Our results show that the f-electrons of the half-filled periodic Anderson model with nearest neighbor hybridization get localized at a finite critical interaction strength U_c}, also at zero temperature. This transition is equivalent to the Mott-transition in the Hubbard model.

cond-mat.str-el↗

arXiv2000

Similarities between the Hubbard and Periodic Anderson Models at Finite Temperatures

The single band Hubbard and the two band Periodic Anderson Hamiltonians have traditionally been applied to rather different physical problems - the Mott transition and itinerant magnetism, and Kondo singlet formation and scattering off localized magnetic states, respectively. In this paper, we compare the magnetic and charge correlations, and spectral functions, of the two systems. We show quantitatively that they exhibit remarkably similar behavior, including a nearly identical topology of the finite temperature phase diagrams at half-filling. We address potential implications of this for theories of the rare earth ``volume collapse'' transition.

cond-mat.str-el↗

arXiv2000

Electronic Correlations in Manganites

The influence of local electronic correlations on the properties of colossal magnetoresistance manganites is investigated. To this end, a ferromagnetic two-band Kondo lattice model is supplemented with the local Coulomb repulsion missing in this model, and is analyzed within dynamical mean-field theory. Results for the spectral function, optical conductivity, and the paramagnetic-to-ferromagnetic phase transition show that electronic correlations have drastic effects and may explain some experimental observations.

cond-mat.str-el↗

arXiv1998

Metallic ferromagnetism: Progress in our understanding of an old strong-coupling problem

Metallic ferromagnetism is in general an intermediate to strong coupling phenomenon. Since there do not exist systematic analytic methods to investigate such types of problems, the microscopic origin of metallic ferromagnetism is still not sufficiently understood. However, during the last two or three years remarkable progress was made in this field: It is now certain that even in the one-band Hubbard model metallic ferromagnetism is stable in dimensions $d=1,$ 2, and $\infty$ on regular lattices and at intermediate values of the interaction $U$ and density $n$. In this paper the basic questions and recent insights regarding the microscopic conditions favoring metallic ferromagnetism in this model are reviewed. These findings are contrasted with the results for the orbitally degenerate case.

cond-mat.str-el↗

arXiv1998

Microscopic conditions favoring itinerant ferromagnetism

A systematic investigation of the microscopic conditions stabilizing itinerant ferromagnetism of correlated electrons in a single-band model is presented. Quantitative results are obtained by quantum Monte Carlo simulations for a model with Hubbard interaction U and direct Heisenberg exchange interaction F within the dynamical mean-field theory. Special emphasis is placed on the investigation of (i) the distribution of spectral weight in the density of states, (ii) the importance of genuine correlations, and (iii) the significance of the direct exchange, for the stability of itinerant ferromagnetism at finite temperatures. We find that already a moderately strong peak in the density of states near the band edge suffices to stabilize ferromagnetism at intermediate U-values in a broad range of electron densities n. Correlation effects prove to be essential: Slater--Hartree-Fock results for the transition temperature are both qualitatively and quantitatively incorrect. The nearest-neighbor Heisenberg exchange does not, in general, play a decisive role. Detailed results for the magnetic phase diagram as a function of U, F, n, temperature T, and the asymmetry of the density of states are presented and discussed.

cond-mat.str-el↗

arXiv1998

Microscopic conditions favoring itinerant ferromagnetism: Hund's rule coupling and orbital degeneracy

The importance of Hund's rule coupling for the stabilization of itinerant ferromagnetism is investigated within a two-band Hubbard model. The magnetic phase diagram is calculated by finite-temperature quantum Monte Carlo simulations within the dynamical mean-field theory. Ferromagnetism is found in a broad range of electron fillings whereas antiferromagnetism exists only near half filling. The possibility of orbital ordering at quarter filling is also analyzed.

cond-mat.str-el↗

arXiv1997

Correlated-electron theory of strongly anisotropic metamagnets

The microscopic origin of metamagnetism and metamagnetic transitions in strongly anisotropic antiferromagnets is investigated within a quantum mechanical theory of correlated electrons. To this end the Hubbard model with staggered magnetization m_st along an easy axis e in a magnetic field H || e is studied both analytically and numerically within the dynamical mean field theory (DMFT). At intermediate couplings the self-consistent DMFT equations, which become exact in the limit of large coordination number, are solved by finite temperature Quantum Monte Carlo techniques. The temperature and magnetic field dependence of the homogeneous and staggered magnetization are calculated and the magnetic phase diagram is constructed. At half filling the metamagnetic transitions are found to change from first order at low temperatures to second order near the N'eel temperature, implying the existence of a multicritical point. Doping with holes or electrons has a strong effect: the system becomes metallic, the electronic compressibility increases and the critical temperatures and fields decrease. These results are related to known properties of insulating metamagnets such as FeBr_2, metallic metamagnets such as UPdGe, and the giant and colossal magnetoresistance found in a number of magnetic bulk systems.

cond-mat.str-el↗

arXiv1997

Non-perturbative approaches to magnetism in strongly correlated electron systems

The microscopic basis for the stability of itinerant ferromagnetism in correlated electron systems is examined. To this end several routes to ferromagnetism are explored, using both rigorous methods valid in arbitrary spatial dimensions, as well as Quantum Monte Carlo investigations in the limit of infinite dimensions (dynamical mean-field theory). In particular we discuss the qualitative and quantitative importance of (i) the direct Heisenberg exchange coupling, (ii) band degeneracy plus Hund's rule coupling, and (iii) a high spectral density near the band edges caused by an appropriate lattice structure and/or kinetic energy of the electrons. We furnish evidence of the stability of itinerant ferromagnetism in the pure Hubbard model for appropriate lattices at electronic densities not too close to half-filling and large enough $U$. Already a weak direct exchange interaction, as well as band degeneracy, is found to reduce the critical value of $U$ above which ferromagnetism becomes stable considerably. Using similar numerical techniques the Hubbard model with an easy axis is studied to explain metamagnetism in strongly anisotropic antiferromagnets from a unifying microscopic point of view.

cond-mat.str-el↗

arXiv1995

Correlated-Electron Theory of Strongly Anisotropic Metamagnets

We present the first correlated-electron theory of metamagnetism in strongly anisotropic antiferromagnets. Quantum-Monte-Carlo techniques are used to calculate the field vs. temperature phase diagram of the infinite-dimensional Hubbard model with easy axis. A metamagnetic transition scenario with 1.~order and 2.~order phase transitions is found. The apparent similarities to the phase diagram of FeBr$_2$ and to mean-field results for the Ising model with competing interactions are discussed.

cond-mat↗