1,920 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
The model and the planning method of volume and variety assessment of innovative products in an industrial enterprise
In the long term, the innovative development strategy efficiency is considered as the most crucial condition for assurance of economic system competitiveness in market conditions. It determines the problem relevance of such justification strategies with regard to specific systems features and conditions of their operation. The problem solution for industrial enterprises can be based on mathematical models of supporting the decision-making on the elements of the innovative manufacturing program. An optimization model and the planning method of innovative products volume and variety are suggested. The feature of the suggested model lies in the nonlinear nature of the objective function. It allows taking into consideration the law of diminishing marginal utility. The suggested method of optimization takes into account the system features and enables the effective implementation of manufacturing capabilities in modern conditions of production organization and sales in terms of market saturation
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
Semileptonic transition in three--point QCD sum rules and HQET with gluon condensate corrections
Taking into account the gluon condensate contributions, the form factors of
the semileptonic transition with are
calculated in the framework of the three point QCD sum rules. The heavy quark
effective theory limit of the form factors are also computed. The relevant
total decay width as well as the branching ratio are evaluated and compared
with the predictions of the other non-perturbative approaches.Comment: 27 Pages, 4 Figures and 4 Table
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
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
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
Two Aspects of the Mott-Hubbard Transition in Cr-doped V_2O_3
The combination of bandstructure theory in the local density approximation
with dynamical mean field theory was recently successfully applied to
VO -- a material which undergoes the f amous Mott-Hubbard
metal-insulator transition upon Cr doping. The aim of this sh ort paper is to
emphasize two aspects of our recent results: (i) the filling of the
Mott-Hubbard gap with increasing temperature, and (ii) the peculiarities of the
Mott-Hubbard transition in this system which is not characterized by a diver
gence of the effective mass for the -orbital.Comment: 2 pages, 3 figures, SCES'04 conference proceeding
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
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