1,448 research outputs found
Structural stability, magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density functional theory study
A computational study of the epitaxial Co2MnSi(001)/MgO(001) interface
relevant to tunneling magnetoresistive (TMR) devices is presented. Employing ab
initio atomistic thermodynamics, we show that the Co- or MnSi-planes of
bulk-terminated Co2MnSi form stable interfaces, while pure Si or pure Mn
termination requires non-equilibrium conditions. Except for the pure Mn
interface, the half-metallic property of bulk Co2MnSi is disrupted by interface
bands. Even so, at homogeneous Mn or Co interfaces these bands contribute
little to the minority-spin conductance through an MgO barrier, and hence such
terminations could perform strongly in TMR devices.Comment: 4 pages, 3 fig
Mean and Extreme Radio Properties of Quasars and the Origin of Radio Emission
We investigate the evolution of both the radio-loud fraction (RLF) and (using
stacking analysis) the mean radio-loudness of quasars. We consider how these
values evolve as a function of redshift and luminosity, black hole (BH) mass
and accretion rate, and parameters related to the dominance of a wind in the
broad emission line region. We match the FIRST source catalog to samples of
luminous quasars (both spectroscopic and photometric), primarily from the Sloan
Digital Sky Survey. After accounting for catastrophic errors in BH mass
estimates at high-redshift, we find that both the RLF and the mean radio
luminosity increase for increasing BH mass and decreasing accretion rate.
Similarly both the RLF and mean radio loudness increase for quasars which are
argued to have weaker radiation line driven wind components of the broad
emission line region. In agreement with past work, we find that the RLF
increases with increasing luminosity and decreasing redshift while the mean
radio-loudness evolves in the exact opposite manner. This difference in
behavior between the mean radio-loudness and the RLF in L-z may indicate
selection effects that bias our understanding of the evolution of the RLF;
deeper surveys in the optical and radio are needed to resolve this discrepancy.
Finally, we argue that radio-loud (RL) and radio-quiet (RQ) quasars may be
parallel sequences but where only RQ quasars at one extreme of the distribution
are likely to become RL, possibly through slight differences in spin and/or
merger history.Comment: 55 pages, 28 figures, accepted to A
Effect of the cluster size in modeling the H_2 desorption and dissociative adsorption on Si(001)
Three different clusters, Si_9H_12, Si_15H_16, and Si_21H_20, are used in
density-functional theory calculations in conjunction with ab initio
pseudopotentials to study how the energetics of H_2 dissociativ e adsorption on
and associative desorption from Si(001) depends on the cluster size. The
results are compared to five-layer slab calculations using the same
pseudopotentials and high qu ality plane-wave basis set. Several
exchange-correlation functionals are employed. Our analysis suggests that the
smaller clusters generally overestimate the activation barriers and reaction
energy. The Si_21H_20 cluster, however, is found to predict reaction
energetics, with E_{a}^{des}=56 +- 3 kcal/mol (2.4 +- 0.1 eV), reasonably close
(though still different) to that obtained from the slab calculations.
Differences in the calculated activation energies are discussed in relation to
the efficiency of clusters to describe the properties of the clean Si(001)-2x1
surface.Comment: 10 pages, 6 figures, submitted to J. Chem. Phy
First-principles studies of kinetics in epitaxial growth of III-V semiconductors
We demonstrate how first-principles calculations using density-functional
theory (DFT) can be applied to gain insight into the molecular processes that
rule the physics of materials processing. Specifically, we study the molecular
beam epitaxy (MBE) of arsenic compound semiconductors. For homoepitaxy of GaAs
on GaAs(001), a growth model is presented that builds on results of DFT
calculations for molecular processes on the beta2-reconstructed GaAs(001)
surface, including adsorption, desorption, surface diffusion and nucleation.
Kinetic Monte Carlo simulations on the basis of the calculated energetics
enable us to model MBE growth of GaAs from beams of Ga and As_2 in atomistic
detail. The simulations show that island nucleation is controlled by the
reaction of As_2 molecules with Ga adatoms on the surface. The analysis reveals
that the scaling laws of standard nucleation theory for the island density as a
function of growth temperature are not applicable to GaAs epitaxy. We also
discuss heteroepitaxy of InAs on GaAs(001), and report first-principles DFT
calculations for In diffusion on the strained GaAs substrate. In particular we
address the effect of heteroepitaxial strain on the growth kinetics of
coherently strained InAs islands. The strain field around an island is found to
cause a slowing-down of material transport from the substrate towards the
island and thus helps to achieve more homogeneous island sizes.Comment: 12 pages, 7 figures, REVTeX, Final version to appear in Appl. Phys. A
(2002). Other related publications can be found at
http://www.fhi-berlin.mpg.de/th/paper.htm
Electron-hole spectra created by adsorption on metals from density-functional theory
Non-adiabaticity in adsorption on metal surfaces gives rise to a number of
measurable effects, such as chemicurrents and exo-electron emission. Here we
present a quantitative theory of chemicurrents on the basis of ground-state
density-functional theory (DFT) calculations of the effective electronic
potential and the Kohn-Sham band structure. Excitation probabilities are
calculated both for electron-hole pairs and for electrons and holes separately
from first-order time-dependent perturbation theory. This is accomplished by
evaluating the matrix elements (between Kohn-Sham states) of the rate of change
of the effective electronic potential between subsequent (static) DFT
calculations. Our approach is related to the theory of electronic friction, but
allows for direct access to the excitation spectra. The method is applied to
adsorption of atomic hydrogen isotopes on the Al(111) surface. The results are
compatible with the available experimental data (for noble metal surfaces); in
particular, the observed isotope effect in H versus D adsorption is described
by the present theory. Moreover, the results are in qualitative agreement with
computationally elaborate calculations of the full dynamics within
time-dependent density-functional theory, with the notable exception of effects
due to the spin dynamics. Being a perturbational approach, the method proposed
here is simple enough to be applied to a wide class of adsorbates and surfaces,
while at the same time allowing us to extract system-specific information.Comment: 23 pages, 9 figures, accepted for publication in Phys. Rev. B,
http://prb.aps.org/, v2: some major improvements, plus correction of minor
error
Biography of Mary Walton Johnston Charlton (1846-1931)
The biographical research paper documents the personal aspects, relationships, and events that influenced and shaped the life of Mary Walton Johnston Charlton. The research uncovered a life richly filled with education, literacy and musical appreciation, religious commitment civic duty, social standing and a host of personal friendship. Through these activities she gained the admiration and respect of many members within the Savannah community. Like all individuals, her life was not without sadness nor disappointment and these elements molded her later years. Death at age 85, ended a varied and interesting life providing a unique personal profile.https://digitalcommons.georgiasouthern.edu/sav-bios-lane/1033/thumbnail.jp
Modelling (001) surfaces of II-VI semiconductors
First, we present a two-dimensional lattice gas model with anisotropic
interactions which explains the experimentally observed transition from a
dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement
of the Cd atoms as an equilibrium phase transition. Its analysis by means of
transfer-matrix and Monte Carlo techniques shows that the small energy
difference of the competing reconstructions determines to a large extent the
nature of the different phases. Then, this lattice gas is extended to a model
of a three-dimensional crystal which qualitatively reproduces many of the
characteristic features of CdTe which have been observed during sublimation and
atomic layer epitaxy.Comment: 5 pages, 3 figure
L-band ATS 5/Orion/S. S. Manhattan marine navigation and communication experiment Final report
L-band signals relayed by synchronous satellite for navigation and data communicatio
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