4,113 research outputs found
Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)
The Fe-Cu intersite charge transfer and Fe charge disproportionation are
interesting phenomena observed in some LnCu3Fe4O12 (Ln: Lanthanides) compounds
containing light and heavy Ln atoms, respectively. We show that a change in the
spin state is responsible for the intersite charge transfer in the light Ln
compounds. At the high spin state, such systems prefer an unusual Cu-d^8
configuration, whereas at the low spin state they retreat to the normal Cu-d^9
configuration through a charge transfer from Fe to Cu-3d_{xy} orbital. We find
that the strength of the crystal field splitting and the relative energy
ordering between Cu-3d_{xy} and Fe-3d states are the key parameters,
determining the intersite charge transfer (charge disproportionation) in light
(heavy) Ln compounds. It is further proposed that the size of Ln affects the
onsite interaction strength of Cu-3d states, leading to a strong modification
of the Cu-L_3 edge spectrum, as observed by the X-ray absorption spectroscopy.Comment: 6 pages, 5 figures, 1 table. To appear in PR
Variation of discrete spectra for non-selfadjoint perturbations of selfadjoint operators
Let B=A+K where A is a bounded selfadjoint operator and K is an element of
the von Neumann-Schatten ideal S_p with p>1. Let {\lambda_n} denote an
enumeration of the discrete spectrum of B. We show that \sum_n
\dist(\lambda_n, \sigma(A))^p is bounded from above by a constant multiple of
|K|_p^p. We also derive a unitary analog of this estimate and apply it to
obtain new estimates on zero-sets of Cauchy transforms.Comment: Differences to previous version: Extended Introduction, new Section
5, additional references. To appear in Int. Eq. Op. Theor
Is there a universality of the helix-coil transition in protein models?
The similarity in the thermodynamic properties of two completely different
theoretical models for the helix-coil transition is examined critically. The
first model is an all-atomic representation for a poly-alanine chain, while the
second model is a minimal helix-forming model that contains no system
specifics. Key characteristics of the helix-coil transition, in particular, the
effective critical exponents of these two models agree with each other, within
a finite-size scaling analysis.Comment: Latex, to appear in Eur. Phys. J.
Exploring small energy scales with x-ray absorption and dichroism
Soft x-ray linear and circular dichroism (XLD, XMCD) experiments at the Ce
M edges are being used to determine the energy scales characterizing
the Ce degrees of freedom in the ultrathin ordered surface intermetallic
CeAg/Ag(111). We find that all relevant interactions, i. e. Kondo
scattering, crystal field splitting and magnetic exchange coupling occur on
small scales. Our study demonstrates the usefulness of combining x-ray
absorption experiments probing linear and circular dichroism owing to their
strong sensitivity for anisotropies in both charge distribution and
paramagnetic response, respectively.Comment: 5 pages, 4 figure
Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean field theory
Using a recently developed impurity solver we exemplify how dynamical mean
field theory captures band excitations, resonances, edge singularities and
excitons in core level x-ray absorption (XAS) and core level photo electron
spectroscopy (cPES) on metals, correlated metals and Mott insulators. Comparing
XAS at different values of the core-valence interaction shows how the
quasiparticle peak in the absence of core-valence interactions evolves into a
resonance of similar shape, but different origin. Whereas XAS is rather
insensitive to the metal insulator transition, cPES can be used, due to
nonlocal screening, to measure the amount of local charge fluctuation
Proteinlike behavior of a spin system near the transition between ferromagnet and spin glass
A simple spin system is studied as an analog for proteins. We investigate how
the introduction of randomness and frustration into the system effects the
designability and stability of ground state configurations. We observe that the
spin system exhibits protein-like behavior in the vicinity of the transition
between ferromagnet and spin glass.
Our results illuminate some guiding principles in protein evolution.Comment: 12 pages, 4 figure
Optimizing Replica Exchange Moves For Molecular Dynamics
In this short note we sketch the statistical physics framework of the replica
exchange technique when applied to molecular dynamics simulations. In
particular, we draw attention to generalized move sets that allow a variety of
optimizations as well as new applications of the method.Comment: 4 pages, 3 figures; revised version (1 figure added), PRE in pres
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