980 research outputs found
Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: a case study of InN
We present a comprehensive study of vacancy and vacancy-impurity complexes in
InN combining positron annihilation spectroscopy and ab-initio calculations.
Positron densities and annihilation characteristics of common vacancy-type
defects are calculated using density functional theory and the feasibility of
their experimental detection and distinction with positron annihilation methods
is discussed. The computational results are compared to positron lifetime and
conventional as well as coincidence Doppler broadening measurements of several
representative InN samples. The particular dominant vacancy-type positron traps
are identified and their characteristic positron lifetimes, Doppler ratio
curves and lineshape parameters determined. We find that In vacancies and their
complexes with N vacancies or impurities act as efficient positron traps,
inducing distinct changes in the annihilation parameters compared to the InN
lattice. Neutral or positively charged N vacancies and pure N vacancy complexes
on the other hand do not trap positrons. The predominantly introduced positron
trap in irradiated InN is identified as the isolated In vacancy, while in
as-grown InN layers In vacancies do not occur isolated but complexed with one
or more N vacancies. The number of N vacancies per In vacancy in these
complexes is found to increase from the near surface region towards the
layer-substrate interface.Comment: 10 pages, 6 figure
Exchange-correlation potentials for inhomogeneous electron systems in two dimensions from exact diagonalization: comparison with the local-spin-density approximation
We consider electronic exchange and correlation effects in density-functional
calculations of two-dimensional systems. Starting from wave function
calculations of total energies and electron densities of inhomogeneous model
systems, we derive corresponding exchange-correlation potentials and energies.
We compare these with predictions of the local-spin-density approximation and
discuss its accuracy. Our data will be useful as reference data in testing,
comparing and parametrizing exchange and correlation functionals for
two-dimensional electronic systems.Comment: Submitted to Physical Review B on January 3, 2012. Second revised
version submitted on April 13, 201
Energetics of positron states trapped at vacancies in solids
We report a computational first-principles study of positron trapping at
vacancy defects in metals and semiconductors. The main emphasis is on the
energetics of the trapping process including the interplay between the positron
state and the defect's ionic structure and on the ensuing annihilation
characteristics of the trapped state. For vacancies in covalent semiconductors
the ion relaxation is a crucial part of the positron trapping process enabling
the localization of the positron state. However, positron trapping does not
strongly affect the characteristic features of the electronic structure, e.g.,
the ionization levels change only moderately. Also in the case of metal
vacancies the positron-induced ion relaxation has a noticeable effect on the
calculated positron lifetime and momentum distribution of annihilating
electron-positron pairs.Comment: Submitted to Physical Review B on 17 April 2007. Revised version
submitted on 6 July 200
Modeling the momentum distributions of annihilating electron-positron pairs in solids
Measuring the Doppler broadening of the positron annihilation radiation or
the angular correlation between the two annihilation gamma quanta reflects the
momentum distribution of electrons seen by positrons in the
material.Vacancy-type defects in solids localize positrons and the measured
spectra are sensitive to the detailed chemical and geometric environments of
the defects. However, the measured information is indirect and when using it in
defect identification comparisons with theoretically predicted spectra is
indispensable. In this article we present a computational scheme for
calculating momentum distributions of electron-positron pairs annihilating in
solids. Valence electron states and their interaction with ion cores are
described using the all-electron projector augmented-wave method, and atomic
orbitals are used to describe the core states. We apply our numerical scheme to
selected systems and compare three different enhancement (electron-positron
correlation) schemes previously used in the calculation of momentum
distributions of annihilating electron-positron pairs within the
density-functional theory. We show that the use of a state-dependent
enhancement scheme leads to better results than a position-dependent
enhancement factor in the case of ratios of Doppler spectra between different
systems. Further, we demonstrate the applicability of our scheme for studying
vacancy-type defects in metals and semiconductors. Especially we study the
effect of forces due to a positron localized at a vacancy-type defect on the
ionic relaxations.Comment: Submitted to Physical Review B on September 1 2005. Revised
manuscript submitted on November 14 200
High frequency mechanical excitation of a silicon nanostring with piezoelectric aluminum nitride layers
A strong trend for quantum based technologies and applications follows the
avenue of combining different platforms to exploit their complementary
technological and functional advantages. Micro and nano-mechanical devices are
particularly suitable for hybrid integration due to the easiness of fabrication
at multi-scales and their pervasive coupling with electrons and photons. Here,
we report on a nanomechanical technological platform where a silicon chip is
combined with an aluminum nitride layer. Exploiting the AlN piezoelectricity,
Surface Acoustic Waves are injected in the Si layer where the material has been
localy patterned and etched to form a suspended nanostring. Characterizing the
nanostring vertical displacement induced by the SAW, we found an external
excitation peak efficiency in excess of 500 pm/V at 1 GHz mechanical frequency.
Exploiting the long term expertise in silicon photonic and electronic devices
as well as the SAW robustness and versatility, our technological platform
represents a strong candidate for hybrid quantum systems
Quantum Monte Carlo Study of Positron Lifetimes in Solids
Publisher Copyright: © 2022 American Physical Society.We present an analysis of positron lifetimes in solids with unprecedented depth. Instead of modeling correlation effects with density functionals, we study positron-electron wave functions with long-range correlations included. This gives new insight in understanding positron annihilation in metals, insulators, and semiconductors. By using a new quantum Monte Carlo approach for computation of positron lifetimes, an improved accuracy compared to previous computations is obtained for a representative set of materials when compared with experiment. Thus, we present a method without free parameters as a useful alternative to the already existing methods for modeling positrons in solids.Peer reviewe
Vacancy-Impurity Complexes in Highly Sb-Doped Si Grown by Molecular Beam Epitaxy
Positron annihilation measurements, supported by first-principles electron-structure calculations, identify vacancies and vacancy clusters decorated by 1–2 dopant impurities in highly Sb-doped Si. The concentration of vacancy defects increases with Sb doping and contributes significantly to the electrical compensation. Annealings at low temperatures of 400–500 K convert the defects to larger complexes where the open volume is neighbored by 2–3 Sb atoms. This behavior is attributed to the migration of vacancy-Sb pairs and demonstrates at atomic level the metastability of the material grown by epitaxy at low temperature.Peer reviewe
Anthropogenic aerosol forcing - insights from multiple estimates from aerosol-climate models with reduced complexity
This study assesses the change in anthropogenic aerosol forcing from the mid-1970s to the mid-2000s. Both decades had similar global-mean anthropogenic aerosol optical depths but substantially different global distributions. For both years, we quantify (i) the forcing spread due to model-internal variability and (ii) the forcing spread among models. Our assessment is based on new ensembles of atmosphere-only simulations with five state-of-the-art Earth system models. Four of these models will be used in the sixth Coupled Model Intercomparison Project (CMIP6; Eyring et al., 2016). Here, the complexity of the anthropogenic aerosol has been reduced in the participating models. In all our simulations, we prescribe the same patterns of the anthropogenic aerosol optical properties and associated effects on the cloud droplet number concentration. We calculate the instantaneous radiative forcing (RF) and the effective radiative forcing (ERF). Their difference defines the net contribution from rapid adjustments. Our simulations show a model spread in ERF from -0.4 to -0.9 W m(-2). The standard deviation in annual ERF is 0.3 W m(-2), based on 180 individual estimates from each participating model. This result implies that identifying the model spread in ERF due to systematic differences requires averaging over a sufficiently large number of years. Moreover, we find almost identical ERFs for the mid-1970s and mid-2000s for individual models, although there are major model differences in natural aerosols and clouds. The model-ensemble mean ERF is -0.54 W m(-2) for the pre-industrial era to the mid-1970s and -0.59 W m(-2) for the pre-industrial era to the mid-2000s. Our result suggests that comparing ERF changes between two observable periods rather than absolute magnitudes relative to a poorly constrained pre-industrial state might provide a better test for a model's ability to represent transient climate changes.Peer reviewe
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