1,695 research outputs found
Role of the exchange and correlation potential into calculating the x-ray absorption spectra of half-metallic alloys: the case of Mn and Cu K-edge XANES in CuMnM (M = Al, Sn, In) Heusler alloys
This work reports a theoretical study of the x-ray absorption near-edge
structure spectra at both the Cu and the Mn K-edge in several CuMnM (M= Al,
Sn and In) Heusler alloys. Our results show that {\it ab-initio} single-channel
multiple-scattering calculations are able of reproducing the experimental
spectra. Moreover, an extensive discussion is presented concerning the role of
the final state potential needed to reproduce the experimental data of these
half-metallic alloys. In particular, the effects of the cluster-size and of the
exchange and correlation potential needed in reproducing all the experimental
XANES features are discussed.Comment: 15 pages, 5 figure
Quantum Monte Carlo calculation of Compton profiles of solid lithium
Recent high resolution Compton scattering experiments in lithium have shown
significant discrepancies with conventional band theoretical results. We
present a pseudopotential quantum Monte Carlo study of electron-electron and
electron-ion correlation effects on the momentum distribution of lithium. We
compute the correlation correction to the valence Compton profiles obtained
within Kohn-Sham density functional theory in the local density approximation
and determine that electronic correlation does not account for the discrepancy
with the experimental results. Our calculations lead do different conclusions
than recent GW studies and indicate that other effects (thermal disorder,
core-valence separation etc.) must be invoked to explain the discrepancy with
experiments.Comment: submitted to Phys. Rev.
WMAP confirming the ellipticity in BOOMERanG and COBE CMB maps
The recent study of BOOMERanG 150 GHz Cosmic Microwave Background (CMB)
radiation maps have detected ellipticity of the temperature anisotropy spots
independent on the temperature threshold. The effect has been found for spots
up to several degrees in size, where the biases of the ellipticity estimator
and of the noise are small. To check the effect, now we have studied, with the
same algorithm and in the same sky region, the WMAP maps. We find ellipticity
of the same average value also in WMAP maps, despite of the different
sensitivity of the two experiments to low multipoles. Large spot elongations
had been detected also for the COBE-DMR maps. If this effect is due to geodesic
mixing and hence due to non precisely zero curvature of the hyperbolic
Universe, it can be linked to the origin of WMAP low multipoles anomaly.Comment: More explanations and two references adde
Is there a common origin for the WMAP low multipole and for the ellipticity in BOOMERanG CMB maps?
We have measured the ellipticity of several degree scale anisotropies in the
BOOMERanG maps of the Cosmic Microwave Background (CMB) at 150 GHz. The average
ellipticity is around 2.6-2.7. The biases of the estimator of the ellipticity
and for the noise are small in this case. Large spot elongation had been
detected also for COBE-DMR maps. If this effect is due to geodesic mixing, it
would indicate a non precisely zero curvature of the Universe which is among
the discussed reasons of the WMAP low multipole anomaly. Both effects are
related to the diameter of the Universe: the geodesics mixing through
hyperbolic geometry, low multipoles through boundary conditions.This common
reason can also be related with the origin of the the cosmological constant:
the modes of vacuum fluctuations conditioned by the boundary conditions lead to
a value of the cosmological constant being in remarkable agreement with the
supernovae observations.Comment: Added: two co-authors and a comment on the possible relation of the
discussed CMB properties with the origin of the observed value of the
cosmological constan
The Coupled Electronic-Ionic Monte Carlo Simulation Method
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion
Monte Carlo or Path Integral Monte Carlo are the most accurate and general
methods for computing total electronic energies. We will review methods we have
developed to perform QMC for the electrons coupled to a classical Monte Carlo
simulation of the ions. In this method, one estimates the Born-Oppenheimer
energy E(Z) where Z represents the ionic degrees of freedom. That estimate of
the energy is used in a Metropolis simulation of the ionic degrees of freedom.
Important aspects of this method are how to deal with the noise, which QMC
method and which trial function to use, how to deal with generalized boundary
conditions on the wave function so as to reduce the finite size effects. We
discuss some advantages of the CEIMC method concerning how the quantum effects
of the ionic degrees of freedom can be included and how the boundary conditions
can be integrated over. Using these methods, we have performed simulations of
liquid H2 and metallic H on a parallel computer.Comment: 27 pages, 10 figure
The trispectrum of the Cosmic Microwave Background on sub-degree angular scales: an analysis of the BOOMERanG data
The trispectrum of the cosmic microwave background can be used to assess the
level of non-Gaussianity on cosmological scales. It probes the fourth order
moment, as a function of angular scale, of the probability distribution
function of fluctuations and has been shown to be sensitive to primordial
non-gaussianity, secondary anisotropies (such as the Ostriker-Vishniac effect)
and systematic effects (such as astrophysical foregrounds). In this paper we
develop a formalism for estimating the trispectrum from high resolution sky
maps which incorporates the impact of finite sky coverage. This leads to a
series of operations applied to the data set to minimize the effects of
contamination due to the Gaussian component and correlations between estimates
at different scales. To illustrate the effect of the estimation process, we
apply our procedure to the BOOMERanG data set and show that it is consistent
with Gaussianity. This work presents the first estimation of the CMB
trispectrum on sub-degree scales.Comment: 14 pages, submitted to MNRA
Potential, core-level and d band shifts at transition metal surfaces
We have extended the validity of the correlation between the surface
3d-core-level shift (SCLS) and the surface d band shift (SDBS) to the entire 4d
transition metal series and to the neighboring elements Sr and Ag via accurate
first-principles calculations. We find that the correlation is quasilinear and
robust with respect to the differencies both between initial and final-state
calculations of the SCLS's and two distinct measures of the SDBS's. We show
that despite the complex spatial dependence of the surface potential shift
(SPS) and the location of the 3d and 4d orbitals in different regions of space,
the correlation exists because the sampling of the SPS by the 3d and 4d
orbitals remains similar. We show further that the sign change of the SCLS's
across the transition series does indeed arise from the d band-narrowing
mechanism previously proposed. However, while in the heavier transition metals
the predicted increase of d electrons in the surface layer relative to the bulk
arises primarily from transfers from s and p states to d states within the
surface layer, in the lighter transition metals the predicted decrease of
surface d electrons arises primarily from flow out into the vacuum.Comment: RevTex, 22 pages, 5 figures in uufiles form, to appear in Phys.Rev.
Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra
Interpretation of x-ray absorption near-edge structure (XANES) experiments is
often done via analyzing the role of particular atoms in the formation of
specific peaks in the calculated spectrum. Typically, this is achieved by
calculating the spectrum for a series of trial structures where various atoms
are moved and/or removed. A more quantitative approach is presented here, based
on comparing the probabilities that a XANES photoelectron of a given energy can
be found near particular atoms. Such a photoelectron probability density can be
consistently defined as a sum over squares of wave functions which describe
participating photoelectron diffraction processes, weighted by their normalized
cross sections. A fine structure in the energy dependence of these
probabilities can be extracted and compared to XANES spectrum. As an
illustration of this novel technique, we analyze the photoelectron probability
density at the Ti K pre-edge of TiS2 and at the Ti K-edge of rutile TiO2.Comment: Journal abstract available on-line at
http://link.aps.org/abstract/PRB/v65/e20511
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