1,229 research outputs found
Correlation and surface effects in Vanadium Oxides
Recent photoemission experiments have shown strong surface modifications in
the spectra from vanadium oxides as (V,Cr)_2O_3 or
(Sr,Ca)VO_3. The effective mass is enhanced at the surface and the coherent
part of the surface spectrum is narrowed as compared to the bulk. The
quasiparticle weight is more sensitive at the surface than in the bulk against
bandwidth variations. We investigate these effects theoretically considering
the single-band Hubbard model for a film geometry. A simplified dynamical
mean-field scheme is used to calculate the main features of the interacting
layer-dependent spectral function. It turns out that the experimentally
confirmed effects are inherent properties of a system of strongly correlated
electrons. The reduction of the weight and the variance of the coherent part of
the surface spectrum can be traced back to the reduced surface coordination
number. Surface correlation effects can be strongly amplified by changes of the
hopping integrals at the surface.Comment: to appear in PRB; 8 pages, 6 figure
Mott transition in one dimension: Benchmarking dynamical cluster approaches
The variational cluster approach (VCA) is applied to the one-dimensional
Hubbard model at zero temperature using clusters (chains) of up to ten sites
with full diagonalization and the Lanczos method as cluster solver. Within the
framework of the self-energy-functional theory (SFT), different cluster
reference systems with and without bath degrees of freedom, in different
topologies and with different sets of variational parameters are considered.
Static and one-particle dynamical quantities are calculated for half-filling as
a function of U as well as for fixed U as a function of the chemical potential
to study the interaction- and filling-dependent metal-insulator (Mott)
transition. The recently developed Q-matrix technique is used to compute the
SFT grand potential. For benchmarking purposes we compare the VCA results with
exact results available from the Bethe ansatz, with essentially exact dynamical
DMRG data, with (cellular) dynamical mean-field theory and full diagonalization
of isolated Hubbard chains. Several issues are discussed including convergence
of the results with cluster size, the ability of cluster approaches to access
the critical regime of the Mott transition, efficiency in the optimization of
correlated-site vs. bath-site parameters and of multi-dimensional parameter
optimization. We also study the role of bath sites for the description of
excitation properties and as charge reservoirs for the description of filling
dependencies. The VCA turns out to be a computationally cheap method which is
competitive with established cluster approaches.Comment: 19 pages, 19 figures, v3 with minor corrections, extended discussio
Zero-temperature Phase Diagram of Two Dimensional Hubbard Model
We investigate the two-dimensional Hubbard model on the triangular lattice
with anisotropic hopping integrals at half filling. By means of a self-energy
functional approach, we discuss how stable the non-magnetic state is against
magnetically ordered states in the system. We present the zero-temperature
phase diagram, where the normal metallic state competes with magnetically
ordered states with and structures. It is shown
that a non-magnetic Mott insulating state is not realized as the ground state,
in the present framework, but as a meta-stable state near the magnetically
ordered phase with structure.Comment: 4 pages, 4 figure
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.Comment: 5 pages, 2 figures, v3 with minor change
Theory of Spin-Resolved Auger-Electron Spectroscopy from Ferromagnetic 3d-Transition Metals
CVV Auger electron spectra are calculated for a multi-band Hubbard model
including correlations among the valence electrons as well as correlations
between core and valence electrons. The interest is focused on the
ferromagnetic 3d-transition metals. The Auger line shape is calculated from a
three-particle Green function. A realistic one-particle input is taken from
tight-binding band-structure calculations. Within a diagrammatic approach we
can distinguish between the \textit{direct} correlations among those electrons
participating in the Auger process and the \textit{indirect} correlations in
the rest system. The indirect correlations are treated within second-order
perturbation theory for the self-energy. The direct correlations are treated
using the valence-valence ladder approximation and the first-order perturbation
theory with respect to valence-valence and core-valence interactions. The
theory is evaluated numerically for ferromagnetic Ni. We discuss the
spin-resolved quasi-particle band structure and the Auger spectra and
investigate the influence of the core hole.Comment: LaTeX, 12 pages, 8 eps figures included, Phys. Rev. B (in press
Two-site dynamical mean-field theory
It is shown that a minimum realization of the dynamical mean-field theory
(DMFT) can be achieved by mapping a correlated lattice model onto an impurity
model in which the impurity is coupled to an uncorrelated bath that consists of
a single site only. The two-site impurity model can be solved exactly. The
mapping is approximate. The self-consistency conditions are constructed in a
way that the resulting ``two-site DMFT'' reduces to the previously discussed
linearized DMFT for the Mott transition. It is demonstrated that a reasonable
description of the mean-field physics is possible with a minimum computational
effort. This qualifies the simple two-site DMFT for a systematic study of more
complex lattice models which cannot be treated by the full DMFT in a feasible
way. To show the strengths and limitations of the new approach, the single-band
Hubbard model is investigated in detail. The predictions of the two-site DMFT
are compared with results of the full DMFT. Internal consistency checks are
performed which concern the Luttinger sum rule, other Fermi-liquid relations
and thermodynamic consistency.Comment: LaTeX, 14 pages, 8 eps figures included, Phys. Rev. B (in press
Surface metal-insulator transition in the Hubbard model
The correlation-driven metal-insulator (Mott) transition at a solid surface
is studied within the Hubbard model for a semi-infinite lattice by means of the
dynamical mean-field theory. The transition takes place at a unique critical
strength of the interaction. Depending on the surface geometry, the interaction
strength and the wave vector, we find one-electron excitations in the coherent
part of the surface-projected metallic spectrum which are confined to two
dimensions.Comment: LaTeX, 9 pages, 5 eps figures included, Phys. Rev. B (in press
Variational cluster approach to the Hubbard model: Phase-separation tendency and finite-size effects
Using the variational cluster approach (VCA), we study the transition from
the antiferromagnetic to the superconducting phase of the two-dimensional
Hubbard model at zero temperature. Our calculations are based on a new method
to evaluate the VCA grand potential which employs a modified Lanczos algorithm
and avoids integrations over the real or imaginary frequency axis. Thereby,
very accurate results are possible for cluster sizes not accessible to full
diagonalization. This is important for an improved treatment of short-range
correlations, including correlations between Cooper pairs in particular. We
investigate the cluster-size dependence of the phase-separation tendency that
has been proposed recently on the basis of calculations for smaller clusters.
It is shown that the energy barrier driving the phase separation decreases with
increasing cluster size. This supports the conjecture that the ground state
exhibits microscopic inhomogeneities rather than macroscopic phase separation.
The evolution of the single-particle spectum as a function of doping is studied
in addtion and the relevance of our results for experimental findings is
pointed out.Comment: 7 pages, 6 figures, published versio
Influence of uncorrelated overlayers on the magnetism in thin itinerant-electron films
The influence of uncorrelated (nonmagnetic) overlayers on the magnetic
properties of thin itinerant-electron films is investigated within the
single-band Hubbard model. The Coulomb correlation between the electrons in the
ferromagnetic layers is treated by using the spectral density approach (SDA).
It is found that the presence of nonmagnetic layers has a strong effect on the
magnetic properties of thin films. The Curie temperatures of very thin films
are modified by the uncorrelated overlayers. The quasiparticle density of
states is used to analyze the results. In addition, the coupling between the
ferromagnetic layers and the nonmagnetic layers is discussed in detail. The
coupling depends on the band occupation of the nonmagnetic layers, while it is
almost independent of the number of the nonmagnetic layers. The induced
polarization in the nonmagnetic layers shows a long-range decreasing
oscillatory behavior and it depends on the coupling between ferromagnetic and
nonmagnetic layers.Comment: 9 pages, RevTex, 6 figures, for related work see:
http://orion.physik.hu-berlin.d
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