3,634 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
Zeros of 6j Symbols:Atoms:Nuclei and Bosons
The same 6j symbols that explains the absence of a certain atomic state in LS
coupling also explain the absence of certain states for a system of bosons and
also for certain nuclear states in jj coupling
Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet
The low-energy spectra of the single-mode h x (G+H) linear Jahn-Teller model
is studied by means of exact diagonalization. Both eigenenergies and
photoemission spectral intensities are computed. These spectra are useful to
understand the vibronic dynamics of icosahedral clusters with partly filled
orbital quintet molecular shells, for example C60 positive ions.Comment: 14 pages revte
Chaos and localization in the wavefunctions of complex atoms NdI, PmI and SmI
Wavefunctions of complex lanthanide atoms NdI, PmI and SmI, obtained via
multi-configuration Dirac-Fock method, are analyzed for density of states in
terms of partial densities, strength functions (), number of principal
components () and occupancies (\lan n_\alpha \ran^E) of single
particle orbits using embedded Gaussian orthogonal ensemble of one plus
two-body random matrix ensembles [EGOE(1+2)]. It is seen that density of states
are in general multi-modal, 's exhibit variations as function of the
basis states energy and 's show structures arising from localized
states. The sources of these departures from EGOE(1+2) are investigated by
examining the partial densities, correlations between , and
\lan n_\alpha \ran^E and also by studying the structure of the Hamiltonian
matrices. These studies point out the operation of EGOE(1+2) but at the same
time suggest that weak admixing between well separated configurations should be
incorporated into EGOE(1+2) for more quantitative description of chaos and
localization in NdI, PmI and SmI.Comment: There are 9 figure
An efficient approach for spin-angular integrations in atomic structure calculations
A general method is described for finding algebraic expressions for matrix
elements of any one- and two-particle operator for an arbitrary number of
subshells in an atomic configuration, requiring neither coefficients of
fractional parentage nor unit tensors. It is based on the combination of second
quantization in the coupled tensorial form, angular momentum theory in three
spaces (orbital, spin and quasispin), and a generalized graphical technique.
The latter allows us to calculate graphically the irreducible tensorial
products of the second quantization operators and their commutators, and to
formulate additional rules for operations with diagrams. The additional rules
allow us to find graphically the normal form of the complicated tensorial
products of the operators. All matrix elements (diagonal and non-diagonal with
respect to configurations) differ only by the values of the projections of the
quasispin momenta of separate shells and are expressed in terms of completely
reduced matrix elements (in all three spaces) of the second quantization
operators. As a result, it allows us to use standard quantities uniformly for
both diagona and off-diagonal matrix elements
Radio-frequency dressed lattices for ultracold alkali atoms
Ultracold atomic gases in periodic potentials are powerful platforms for exploring quantum physics in regimes dominated by many-body effects as well as for developing applications that benefit from quantum mechanical effects. Further advances face a range of challenges including the realization of potentials with lattice constants smaller than optical wavelengths as well as creating schemes for effective addressing and manipulation of single sites. In this paper we propose a dressed-based scheme for creating periodic potential landscapes for ultracold alkali atoms with the capability of overcoming such difficulties. The dressed approach has the advantage of operating in a low-frequency regime where decoherence and heating effects due to spontaneous emission do not take place. These results highlight the possibilities of atom-chip technology in the future development of quantum simulations and quantum technologies, and provide a realistic scheme for starting such an exploration
Alternative Mathematical Technique to Determine LS Spectral Terms
We presented an alternative computational method for determining the
permitted LS spectral terms arising from electronic configurations. This
method makes the direct calculation of LS terms possible. Using only basic
algebra, we derived our theory from LS-coupling scheme and Pauli exclusion
principle. As an application, we have performed the most complete set of
calculations to date of the spectral terms arising from electronic
configurations, and the representative results were shown. As another
application on deducing LS-coupling rules, for two equivalent electrons, we
deduced the famous Even Rule; for three equivalent electrons, we derived a new
simple rule.Comment: Submitted to Phys. Rev.
On the secondly quantized theory of many-electron atom
Traditional theory of many-electron atoms and ions is based on the
coefficients of fractional parentage and matrix elements of tensorial
operators, composed of unit tensors. Then the calculation of spin-angular
coefficients of radial integrals appearing in the expressions of matrix
elements of arbitrary physical operators of atomic quantities has two main
disadvantages: (i) The numerical codes for the calculation of spin-angular
coefficients are usually very time-consuming; (ii) f-shells are often omitted
from programs for matrix element calculation since the tables for their
coefficients of fractional parentage are very extensive. The authors suppose
that a series of difficulties persisting in the traditional approach to the
calculation of spin-angular parts of matrix elements could be avoided by using
this secondly quantized methodology, based on angular momentum theory, on the
concept of the irreducible tensorial sets, on a generalized graphical method,
on quasispin and on the reduced coefficients of fractional parentage
Emergence and rapid global dissemination of CTX-M-15-associated Klebsiella pneumoniae strain ST307
Abstract Recent reports indicate the emergence of a new carbapenemase producing Klebsiella pneumoniae clone, ST307. Here we show that ST307 emerged in the mid-1990s (nearly 20 years prior to its first report), is already globally distributed and is intimately associated with a conserved plasmid harbouring the bla CTX-M-15 extended-spectrum beta-lactamase (ESBL) gene plus other antimicrobial resistance determinants. Our findings support the need for enhanced surveillance of this widespread ESBL clone in which carbapenem resistance is now emerging
Characterization of anomalous Zeeman patterns in complex atomic spectra
The modeling of complex atomic spectra is a difficult task, due to the huge
number of levels and lines involved. In the presence of a magnetic field, the
computation becomes even more difficult. The anomalous Zeeman pattern is a
superposition of many absorption or emission profiles with different Zeeman
relative strengths, shifts, widths, asymmetries and sharpnesses. We propose a
statistical approach to study the effect of a magnetic field on the broadening
of spectral lines and transition arrays in atomic spectra. In this model, the
sigma and pi profiles are described using the moments of the Zeeman components,
which depend on quantum numbers and Land\'{e} factors. A graphical calculation
of these moments, together with a statistical modeling of Zeeman profiles as
expansions in terms of Hermite polynomials are presented. It is shown that the
procedure is more efficient, in terms of convergence and validity range, than
the Taylor-series expansion in powers of the magnetic field which was suggested
in the past. Finally, a simple approximate method to estimate the contribution
of a magnetic field to the width of transition arrays is proposed. It relies on
our recently published recursive technique for the numbering of LS-terms of an
arbitrary configuration.Comment: submitted to Physical Review
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