1,832 research outputs found
Theory of optically forbidden d-d transitions in strongly correlated crystals
A general multiband formulation of linear and non-linear optical response
functions for realistic models of correlated crystals is presented. Dipole
forbidden d-d optical transitions originate from the vertex functions, which we
consider assuming locality of irreducible four-leg vertex. The unified
formulation for second- and third-order response functions in terms of the
three-leg vertex is suitable for practical calculations in solids. We
illustrate the general approach by consideration of intraatomic spin-flip
contributions, with the energy of 2J, where J is a Hund exchange, in the
simplest two-orbital model.Comment: 9 pages, 4 figures, to appear in J. Phys. Cond. Matte
First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
A recently developed dynamical mean-field theory in the iterated perturbation
theory approximation was used as a basis for construction of the "first
principles" calculation scheme for investigating electronic structure of
strongly correlated electron systems. This scheme is based on Local Density
Approximation (LDA) in the framework of the Linearized Muffin-Tin-Orbitals
(LMTO) method. The classical example of the doped Mott-insulator
La_{1-x}Sr_xTiO_3 was studied by the new method and the results showed
qualitative improvement in agreement with experimental photoemission spectra.Comment: 11 pages, 3 Postscript figures, LaTeX, submit in Journal of Physics:
Condensed Matte
Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
We compute lattice dynamical properties of iron at the bcc-fcc phase
transition using dynamical mean-field theory implemented with the frozen-phonon
method. Electronic correlations are found to have a strong effect on the
lattice stability of paramagnetic iron in the bcc phase. Our results for the
structural phase stability and lattice dynamical properties of iron are in good
agreement with experiment.Comment: 4 pages, 2 figure
Rotationally-invariant slave-boson formalism and momentum dependence of the quasiparticle weight
We generalize the rotationally-invariant formulation of the slave-boson
formalism to multiorbital models, with arbitrary interactions, crystal fields,
and multiplet structure. This allows for the study of multiplet effects on the
nature of low-energy quasiparticles. Non-diagonal components of the matrix of
quasiparticle weights can be calculated within this framework. When combined
with cluster extensions of dynamical mean-field theory, this method allows us
to address the effects of spatial correlations, such as the generation of the
superexchange and the momentum dependence of the quasiparticle weight. We
illustrate the method on a two-band Hubbard model, a Hubbard model made of two
coupled layers, and a two-dimensional single-band Hubbard model (within a
two-site cellular dynamical mean-field approximation).Comment: added figures, improved discussio
The influence of the rare earth ions radii on the Low Spin to Intermediate Spin state transition in lanthanide cobaltite perovskites: LaCoO3 vs. HoCoO3
We present first principles LDA+U calculations of electronic structure and
magnetic state for LaCoO3 and HoCoO3. Low Spin to Intermediate Spin state
transition was found in our calculations using experimental crystallographic
data for both materials with a much higher transition temperature for HoCoO3,
which agrees well with the experimental estimations. Low Spin state t6e0
(non-magnetic) to Intermediate Spin state t5e1 (magnetic) transition of Co(3+)
ions happens due to the competition between crystal field t_2g-e_g splitting
and effective exchange interaction between 3 spin-orbitals. We show that the
difference in crystal structure parameters for HoCoO3 and LaCoO3 due to the
smaller ionic radius of Ho ion comparing with La ion results in stronger
crystal field splitting for HoCoO3 (0.09 eV ~ 1000 K larger than for LaCoO3)
and hence tip the balance between the Low Spin and Intermediate Spin states to
the non-magnetic solution in HoCoO3.Comment: 13 pages, 6 figure
Momentum-sector-selective metal-insulator transition in the eight-site dynamical mean-field approximation to the Hubbard model in two dimensions
We explore the momentum-sector-selective metal insulator transitions recently
found in the eight - site dynamical cluster approximation to the
two-dimensional Hubbard model. The phase diagram in the space of interaction
and second-neighbor hopping is established. The initial transitions from
Fermi-liquid like to sector-selective phases are found to be of second order,
caused by the continuous opening of an energy gap whereas the other transitions
are found to be of first order. In the sector-selective phase the Fermi surface
regions which are not gapped are found to have a non-Fermi-liquid self-energy.
We demonstrate that the phenomenon is not caused by the Van Hove divergence in
the density of states. The sector-selective and insulating phases are
characterized by a cluster spin correlation function that is strongly peaked at
the commensurate antiferromagnetic wave vector but the model has no
nematic instability. Comparison to dynamical mean-field studies on smaller
clusters is made
Correlated metals and the LDA+U method
While LDA+U method is well established for strongly correlated materials with
well localized orbitals, its application to weakly correlated metals is
questionable. By extending the LDA Stoner approach onto LDA+U, we show that
LDA+U enhances the Stoner factor, while reducing the density of states.
Arguably the most important correlation effects in metals, fluctuation-induced
mass renormalization and suppression of the Stoner factor, are missing from
LDA+U. On the other hand, for {\it moderately} correlated metals LDA+U may be
useful. With this in mind, we derive a new version of LDA+U that is consistent
with the Hohenberg-Kohn theorem and can be formulated as a constrained density
functional theory. We illustrate all of the above on concrete examples,
including the controversial case of magnetism in FeAl.Comment: Substantial changes. In particular, examples of application of the
proposed functional are adde
Post density functional theoretical studies of highly polar semiconductive Pb(TiNi)O solid solutions: The effects of cation arrangement on band gap
We use a combination of conventional density functional theory (DFT) and
post-DFT methods, including the local density approximation plus Hubbard
(LDA+), PBE0, and self-consistent to study the electronic properties of
Ni-substituted PbTiO (Ni-PTO) solid solutions. We find that LDA
calculations yield unreasonable band structures, especially for Ni-PTO solid
solutions that contain an uninterrupted NiO layer. Accurate treatment of
localized states in transition-metal oxides like Ni-PTO requires post-DFT
methods. -site Ni/Ti cation ordering is also investigated. The -site
cation arrangement alters the bonding between Ni and O, and therefore strongly
affects the band gap () of Ni-PTO. We predict that Ni-PTO solid
solutions should have a direct band gap in the visible light energy range, with
polarization similar to the parent PbTiO. This combination of properties
make Ni-PTO solid solutions promising candidate materials for solar energy
conversion devices.Comment: 19 pages, 6 figure
One-particle irreducible functional approach - a new route to diagrammatic extensions of DMFT
We present an approach which is based on the one-particle irreducible (1PI)
generating functional formalism and includes electronic correlations on all
length-scales beyond the local correlations of dynamical mean field theory
(DMFT). This formalism allows us to unify aspects of the dynamical vertex
approximation (D\GammaA) and the dual fermion (DF) scheme, yielding a
consistent formulation of non-local correlations at the one- and two-particle
level beyond DMFT within the functional integral formalism. In particular, the
considered approach includes one-particle reducible contributions from the
three- and more-particle vertices in the dual fermion approach, as well as some
diagrams not included in the ladder version of D\GammaA. To demonstrate the
applicability and physical content of the 1PI approach, we compare the
diagrammatics of 1PI, DF and D\GammaA, as well as the numerical results of
these approaches for the half-filled Hubbard model in two dimensions.Comment: 36 pages, 12 figures, updated versio
SiC(0001): a surface Mott-Hubbard insulator
We present ab-initio electronic structure calculations for the Si-terminated
SiC(0001) surface. While local density approximation
(LDA) calculations predict a metallic ground state with a half-filled narrow
band, Coulomb effects, included by the spin-polarized LDA+U method, result in a
magnetic (Mott-Hubbard) insulator with a gap of 1.5 eV, comparable with the
experimental value of 2.0 eV. The calculated value of the inter-site exchange
parameter, J=30K, leads to the prediction of a paramagnetic Mott state, except
at very low temperatures. The observed Si 2p surface core level doublet can
naturally be explained as an on-site exchange splitting.Comment: RevTex, 4 pages, 4 eps-figure
- …