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