100 research outputs found
Temperature dependent correlations in covalent insulators
Motivated by the peculiar behavior of FeSi and FeSb2 we study the effect of
local electronic correlations on magnetic, transport and optical properties in
a specific type of band insulator, namely a covalent insulator. Investigating a
minimum model of covalent insulator within a single-site dynamical mean-field
approximation we are able to obtain the crossover from low temperature
non-magnetic insulator to high-temperature paramagnetic metal with parameters
realistic for FeSi and FeSb2 systems. Our results show that the behavior of
FeSi does not imply microscopic description in terms of Kondo insulator
(periodic Anderson model) as can be often found in the literature, but in fact
reflects generic properties of a broader class of materials.Comment: 4 pages, 4 figure
NiO: Correlated Bandstructure of a Charge-Transfer Insulator
The bandstructure of the prototypical charge-transfer insulator NiO is
computed by using a combination of an {\it ab initio} bandstructure method and
the dynamical mean-field theory with a quantum Monte-Carlo impurity solver.
Employing a Hamiltonian which includes both Ni-d and O-p orbitals we find
excellent agreement with the energy bands determined from angle-resolved
photoemission spectroscopy. This solves a long-standing problem in solid state
theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly
k-dependent orbital character discussed previously in the context of low-energy
model theories.Comment: 4 pages, 3 figur
A Possible Phase Transition in beta-pyrochlore Compounds
We investigate a lattice of interacting anharmonic oscillators by using a
mean field theory and exact diagonalization. We construct an effective
five-state hopping model with intersite repulsions as a model for
beta-pyrochlore AOs_2O_6(A=K, Rb or Cs). We obtain the first order phase
transition line from large to small oscillation amplitude phases as temperature
decreases. We also discuss the possibility of a phase with local electric
polarizations. Our theory can explain the origin of the mysterious first order
transition in KOs_2O_6.Comment: 4 pages, 4 figures, submitted to J. Phys. Soc. Jp
Spin state transition and covalent bonding in LaCoO3
We use the dynamical mean-field theory to study a p-d Hubbard Hamiltonian for
LaCoO3 derived from ab initio calculations in local density approximation
(LDA+DMFT scheme). We address the origin of local moments observed above 100 K
and discuss their attribution to a particular atomic multiplet in the presence
of covalent Co-O bonding. We show that in solids such attribution, based on the
single ion picture, is in general not possible. We explain when and how the
single ion picture can be generalized to provide a useful approximation in
solids. Our results demonstrate that the apparent magnitude of the local moment
is not necessarily indicative of the underlying atomic multiplet. We conclude
that the local moment behavior in LaCoO3 arises from the high-spin state of Co
and explain the precise meaning of this statement
Local Correlations and Hole Doping in NiO: A Dynamical Mean-Field Study
Using a combination of ab initio band-structure methods and dynamical mean-field theory, we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and inverse-photoemission spectra is obtained for both stoichiometric and hole-doped systems. In spite of a large Ni d spectral weight at the top of the valence band, the doped holes are found to occupy mainly the ligand p orbitals. Moreover, high hole doping leads to a significant reconstruction of the single-particle spectrum accompanied by a filling of the correlation gap. © 2007 The American Physical Society.We thank W. E. Pickett and R. T. Scalettar for numerous discussions at the early stage of the code development. J.K. was sponsored by the Alexander von Humboldt Foundation. J.K. and D.V. acknowledge partial support by the SFB 484 of the Deutsche Forschungsgemeinschaft. V.J.A. and A.V.L. were supported by the Russian Foundation for Basic Research under Grants No. RFFI-06-02-81017, No. RFFI-04-02-16096, and No. RFFI-03-02-39024 and by the Netherlands Organization for Scientific Research through NWO 047.016.005. A.V.L. acknowledges support from the Dynasty Foundation and International Center
Coulomb Parameter U and Correlation Strength in LaFeAsO
First principles constrained density functional theory scheme in Wannier
functions formalism has been used to calculate Coulomb repulsion U and Hund's
exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend
on the basis set used in calculations: when O-2p, As-4p, and Fe-3d orbitals and
corresponding bands are included, computation results in U=3-4 eV, however,
with the basis set restricted to Fe-3d orbitals and bands only, computation
gives parameters corresponding to F^0=0.8 eV, J=0.5 eV. LDA+DMFT (the Local
Density Approximation combined with the Dynamical Mean-Field Theory)
calculation with this parameters results in weakly correlated electronic
structure that is in agreement with X-ray experimental spectra
Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications
Full charge self-consistence (CSC) over the electron density has been
implemented into the local density approximation plus dynamical mean-field
theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital
method (FP-LMTO). Computational details on the construction of the electron
density from the density matrix are provided. The method is tested on the
prototypical charge-transfer insulator NiO using a simple static Hartree-Fock
approximation as impurity solver. The spectral and ground state properties of
bcc Fe are then addressed, by means of the spin-polarized T-matrix fluctuation
exchange solver (SPTF). Finally the permanent magnet SmCo is studied using
multiple impurity solvers, SPTF and Hubbard I, as the strength of the local
Coulomb interaction on the Sm and Co sites are drastically different. The
developed CSC-DMFT method is shown to in general improve on materials
properties like magnetic moments, electronic structure and the materials
density.Comment: 10 pages, 5 figure
Dynamical mean-field approach to materials with strong electronic correlations
We review recent results on the properties of materials with correlated
electrons obtained within the LDA+DMFT approach, a combination of a
conventional band structure approach based on the local density approximation
(LDA) and the dynamical mean-field theory (DMFT). The application to four
outstanding problems in this field is discussed: (i) we compute the full
valence band structure of the charge-transfer insulator NiO by explicitly
including the p-d hybridization, (ii) we explain the origin for the
simultaneously occuring metal-insulator transition and collapse of the magnetic
moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of
plane-wave pseudopotentials which allows us to compute the orbital order and
cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a
general explanation for the appearance of kinks in the effective dispersion of
correlated electrons in systems with a pronounced three-peak spectral function
without having to resort to the coupling of electrons to bosonic excitations.
These results provide a considerable progress in the fully microscopic
investigations of correlated electron materials.Comment: 24 pages, 14 figures, final version, submitted to Eur. Phys. J. for
publication in the Special Topics volume "Cooperative Phenomena in Solids:
Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom
Phonon Dynamics and Multipolar Isomorphic Transition in beta-pyrochlore KOs2O6
We investigate with a microscopic model anharmonic K-cation oscillation
observed by neutron experiments in beta-pyrochlore superconductor KOs2O6, which
also shows a mysterious first-order structural transition at Tp=7.5 K. We have
identified a set of microscopic model parameters that successfully reproduce
the observed temperature dependence and the superconducting transition
temperature. Considering changes in the parameters at Tp, we can explain
puzzling experimental results about electron-phonon coupling and neutron data.
Our analysis demonstrates that the first-order transition is multipolar
transition driven by the octupolar component of K-cation oscillations. The
octupole moment does not change the symmetry and is characteristic to
noncentrosymmetric K-cation potential.Comment: 5 pages, 4 figures, submitted to J. Phys. Soc. Jp
Local Heavy Quasiparticle in Four-Level Kondo Model
An impurity four-level Kondo model, in which an ion is tunneling among
4-stable points and interacting with surrounding conduction electrons, is
investigated using both perturbative and numerical renormalization group
methods. The results of numerical renormalization group studies show that it is
possible to construct the ground state wavefunction including the excited ion
states if we take into account the interaction between the conduction electrons
and the ion. The resultant effective mass of quasiparticles is moderately
enhanced. This result offers a good explanation for the enhanced and
magnetically robust Sommerfeld coefficient observed in SmOsSb, some
other filled-skutterudites, and clathrate compounds.Comment: 9 pages, 7 figures. Added references and "Note added
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