2,774 research outputs found
Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
In this work, we address the question of calculating the local effective
Coulomb interaction matrix in materials with strong electronic Coulomb
interactions from first principles. To this purpose, we implement the
constrained random phase approximation (cRPA) into a density functional code
within the linearized augmented plane wave (LAPW) framework.
We apply our approach to the 3d and 4d early transition metal oxides SrMO3
(M=V, Cr, Mn) and (M=Nb, Mo, Tc) in their paramagnetic phases. For these
systems, we explicitly assess the differences between two physically motivated
low-energy Hamiltonians: The first is the three-orbital model comprising the
t2g states only, that is often used for early transition metal oxides. The
second choice is a model where both, metal d- and oxygen p-states are retained
in the construction of Wannier functions, but the Hubbard interactions are
applied to the d-states only ("d-dp Hamiltonian"). Interestingly, since -- for
a given compound -- both U and J depend on the choice of the model, so do their
trends within a family of these compounds. In the 3d perovskite series SrMO3
the effective Coulomb interactions in the t2g Hamiltonian decrease along the
series, due to the more efficient screening. The inverse -- generally expected
-- trend, increasing interactions with increasing atomic number, is however
recovered within the more localized "d-dp Hamiltonian". Similar conclusions are
established in the layered 4d perovskites series Sr2MO4 (M=Mo, Tc, Ru, Rh).
Compared to their isoelectronic and isostructural 3d analogues, the 4d 113
perovskite oxides SrMO3 (M=Nb, Mo, Tc) exhibit weaker screening effects.
Interestingly, this leads to an effectively larger U on 4d shells than on 3d
when a t2g model is constructed.Comment: 21 pages, 7 figure
Non-leptonic two-body decays of the Bc meson in light-front quark model and QCD factorization approach
We study exclusive non-leptonic two-body
decays with (pseudoscalar or vector meson) being factored out in QCD
factorization approach. The non-leptonic decay amplitudes are related to the
product of meson decay constants and the form factors for semileptonic
decays. As inputs in obtaining the branching ratios for a large set of
non-leptonic decays, we use the weak form factors for the semileptonic
decays in the whole kinematical region and the
unmeasured meson decay constants obtained from our previous light-front quark
model. We compare our results of the branching ratios with those of other
theoretical studies.Comment: 11 pages, 3 figures, minor corrections, version to appear in PR
Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
The Local Density Approximation combined with Dynamical Mean-Field Theory
(LDA+DMFT method) is applied to the study of the paramagnetic and magnetically
ordered phases of hematite FeO as a function of volume. As the volume
is decreased, a simultaneous 1st order insulator-metal and high-spin to
low-spin transition occurs close to the experimental value of the critical
volume. The high-spin insulating phase is destroyed by a progressive reduction
of the charge gap with increasing pressure, upon closing of which the high spin
phase becomes unstable. We conclude that the transition in FeO at
50 GPa can be described as an electronically driven volume collapse.Comment: 5 pages, 4 figure
Effect of Hund's exchange on the spectral function of a triply orbital degenerate correlated metal
We present an approach based on the dynamical mean field theory which is able
to give the excitation spectrum of a triply degenerate Hubbard model with a
Hund's exchange invariant under spin rotation. The lattice problem can be
mapped onto a local Anderson model containing 64 local eigenstates. This local
problem is solved by a generalized non-crossing approximation. The influence of
Hund's coupling J is examined in detail for metallic states close to the metal
insulator transition. The band-filling is shown to play a crucial role
concerning the effect of J on the low energy dynamics.Comment: Phys. Rev. B (In Press
Coherent and Squeezed Vacuum Light Interferometry: Parity detection hits the Heisenberg limit
The interference between coherent and squeezed vacuum light can produce path
entangled states with very high fidelities. We show that the phase sensitivity
of the above interferometric scheme with parity detection saturates the quantum
Cramer-Rao bound, which reaches the Heisenberg-limit when the coherent and
squeezed vacuum light are mixed in roughly equal proportions. For the same
interferometric scheme, we draw a detailed comparison between parity detection
and a symmetric-logarithmic-derivative-based detection scheme suggested by Ono
and Hofmann.Comment: Change in the format from aps to iop since we decided to submit it to
NJP; Minor changes in tex
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