4,934 research outputs found
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
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
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
Partition Function Zeros and Finite Size Scaling of Helix-Coil Transitions in a Polypeptide
We report on multicanonical simulations of the helix-coil transition of a
polypeptide. The nature of this transition was studied by calculating partition
function zeros and the finite-size scaling of various quantities. Estimates for
critical exponents are presented.Comment: RevTex, 4 eps-files; to appear in Phys. Rev. Le
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(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles.
Although BH3 simply coordinates the endocyclic P of (phospholidino)phosphaketene 1Dipp , the bulkier B(C6F5)3 gives rise to a zwitterionic diphosphirenium, which is a novel type of 2π-electron aromatic system as shown by the calculated NICS values. While the reaction of 1Dipp with Na[PCO(dioxane) x ] is unselective, the same reaction with the sterically bulky (phospholidino)phosphaketene 1Ar** [Ar** = 2,6-bis[di(4-tert-butylphenyl)methyl]-4-methylphenyl selectively affords a sodium bridged dimer containing a hitherto unknown λ3,λ5,λ3-triphosphete core. The latter formally results from "P-" addition to a 1,3-P/C-dipole. Similarly, adamantyl isonitrile adds to 1Dipp giving a 4-membered phosphacycle. In contrast to 1, the phosphaketene derived from the electrophilic diazaphospholidine-4,5-dione is unstable and reacts with a second molecule of Na[PCO(dioxane) x ] to afford a 1,3,4-oxadiphospholonide derivative
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
Generalized-ensemble Monte carlo method for systems with rough energy landscape
We present a novel Monte Carlo algorithm which enhances equilibrization of
low-temperature simulations and allows sampling of configurations over a large
range of energies. The method is based on a non-Boltzmann probability weight
factor and is another version of the so-called generalized-ensemble techniques.
The effectiveness of the new approach is demonstrated for the system of a small
peptide, an example of the frustrated system with a rugged energy landscape.Comment: Latex; ps-files include
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
Population Heterogeneity and the Sociogenesis of Homicide
It has frequently been suggested that a high degree of social heterogeneity is conducive to a high rate of crime. This paper explores that hypothesis by providing an explicit statistical test of the relationship between a society\u27s homicide rate and various measures of the ethnic, linguistic, religious, and economic heterogeneity of that society\u27s population, using nationstates as units of observation. The results lend support to the theory that the interaction within a society of heterogeneous cultural groups tends to increase the rate of homicide. The empirical analysis controls for the effect on homicide rates of the age structure of the population, per capita GNP, urbanization, and population density; the results suggest that the first two of these factors are also important in explaining variations in homicide rates
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