Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior

We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel surface structure very different from the well-established dimer structures commonly observed on polar III-V (001) surfaces: The energetically most stable surface is achieved by a Peierls distortion of the truncated (1x1) surface rather than through addition or removal of atoms. This surface exhibits a (1x4) reconstruction consisting of linear Ga tetramers. Furthermore, we find that a submonolayer of arsenic significantly lowers the surface energy indicating that As may be a good surfactant. Analyzing surface energies and band structures we identify the mechanisms which govern these unusual structures and discuss how they might affect growth properties.Comment: 4 pages, 3 figures, to be published in Appears in Phys. Rev. Lett. (in print). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

ZnSe Heteroepitaxial Growth on Si (100) and GaAs (100)

The early stages of ZnSe heteroepitaxy on Si(100), Si(100):As and GaAs(100) are compared and contrasted, based on results of scanning tunneling microscopy and photoemission spectroscopy. High Se reactivity with the substrate constituents leads to bulk phase formation which is detrimental to heteroepitaxy. As-termination of Si(100) not only passivates the surface, but also provides an ideal buffer for ZnSe overgrowth. Lacking a similar buffer layer, stoichiometric control of the GaAs(100) surface is investigated to find a means for controlled heteroepitaxy

Strontium Isotope Zoning in Garnet: Implications for Metamorphic Matrix Equilibration, Geochronology and Phase Equilibrium Modelling

In principle, garnet growth rates may be calculated from 87Rb/86Sr and 87Sr/86Sr measurements in garnet subsamples and the surrounding rock matrix. Because of low Rb/Sr, garnet should passively record the matrix decay of 87Rb to 87Sr as a progressive increase in 87Sr/86Sr from core to rim. This concept was tested by collecting Rb-Sr data for five garnet grains from four major orogenic belts: eastern Vermont (c. 380 Ma), western New Hampshire (c. 320 Ma), southern Chile (c. 75 Ma) and northwestern Italy (c. 35 Ma). Both normal Sr isotope zoning (increasing 87Sr/86Sr from core to rim) and inverse Sr zoning (decreasing 87Sr/86Sr from core to rim) were observed. Garnet and matrix isotope data commonly yielded grossly inaccurate model ages. Incomplete Rb and Sr equilibration among matrix minerals is invoked to explain the deviations between theoretical v. measured zoning patterns and the age disparities. Initially, the reactive matrix is dominated by rapidly equilibrating Rb-rich mica, which imparts high 87Sr/86Sr values in garnet cores. Progressive participation of slower equilibrating Sr-rich plagioclase buffers or even reduces 87Sr/86Sr, possibly leading to flat or decreasing 87Sr/86Sr from garnet cores to rims. Unusually high 87Sr/86Sr in garnet in combination with bulk matrix compositions causes erroneously young apparent ages, so metamorphic ages, growth rates, and associated heating and loading rates are likely suspect. Although Rb-Sr may be the most susceptible because of the profound disparities between mica and feldspar, zircon reactivity might influence the Lu-Hf system by up to a few per cent. The Sm-Nd system seems generally immune to these effects. Pseudosection analysis and conventional garnet geochronology, which presume complete matrix equilibration during metamorphism, may require modification to account for differences between whole-rock v. reactive matrix compositions

Hydrophobic interactions: an overview

We present an overview of the recent progress that has been made in understanding the origin of hydrophobic interactions. We discuss the different character of the solvation behavior of apolar solutes at small and large length scales. We emphasize that the crossover in the solvation behavior arises from a collective effect, which means that implicit solvent models should be used with care. We then discuss a recently developed explicit solvent model, in which the solvent is not described at the atomic level, but rather at the level of a density field. The model is based upon a lattice-gas model, which describes density fluctuations in the solvent at large length scales, and a Gaussian model, which describes density fluctuations at smaller length scales. By integrating out the small length scale field, a Hamiltonian is obtained, which is a function of the binary, large-length scale field only. This makes it possible to simulate much larger systems than hitherto possible as demonstrated by the application of the model to the collapse of an ideal hydrophobic polymer. The results show that the collapse is dominated by the dynamics of the solvent, in particular the formation of a vapor bubble of critical size. Implications of these findings to the understanding of pressure denaturation of proteins are discussed.Comment: 10 pages, 4 figure

Factors associated with anaemia status and haemoglobin concentrations in infants 6-11 months in Mbala District, Northern Province, Zambia

This paper presents information on the factors associated with anaemia status and haemoglobin concentrations in infants 6-11 months old in Mbala District, Northern Province, Zambia. The information is drawn from the baseline data collection of a study involving 631 caregiver-child pairs. The data presented here includes anthropometry, malaria parasitism, concentrations of haemoglobin (Hb) and serum transferrin receptor (STfR), and information on household characteristics, infant and young child feeding (IYCF) practices, and morbidity, gathered via questionnaire. It was found that 57% of the sample was anaemic (Hb < 110 g/L), 93% was iron deficient (STfR > 8.3 mg/L) and 53% had iron deficiency anaemia. Overall, 30% of the infants in the sample were stunted, 2% were wasted, and 16% were underweight, and 22%, 56% and 18% of infants were meeting minimum dietary diversity, minimum meal frequency, and minimum acceptable diet, respectively, and 28% consumed iron rich foods in the previous 24 hours. Infants who had achieved a minimum dietary diversity score (OR = 0.44; 95% CI: 0.30-0.65), who had consumed iron rich foods in the previous 24 hours (OR = 0.56; 95% CI: 0.40-0.80), or were female (OR = 0.69; 95% CI: 0.50-0.94), had significantly lower risks of being anaemic. Infants that tested positive for malaria parasitism (OR = 4.33; 95% CI: 2.16- 8.70), as well as those having a fever (OR = 1.88; 95% CI: 1.36-2.59) in the previous two weeks had significantly greater odds of being anaemic. Despite these associations, whether or not a child slept under a mosquito net was not related to their risk of being anaemic. Infants in households that treated their water to make it safer to consume had average haemoglobin concentrations 3 g/L higher than those who did not (p = 0.021), but this did not translate into a significant difference in the odds of being anaemic. These results shed light on the specific causes of anaemia in the Zambian context, and illustrate the importance of improving dietary quality, specifically the intake of iron, and reducing the prevalence of diseases including malaria in order to reduce the prevalence of anaemia.Keywords: Nutritional status, Zambia, anaemia, iron deficiency, malaria, serum transferrin receptor, haemoglobi

Why is the bandwidth of sodium observed to be narrower in photoemission experiments?

The experimentally predicted narrowing in the bandwidth of sodium is interpreted in terms of the non-local self-energy effect on quasi-particle energies of the electron liquid. The calculated self-energy correction is a monotonically increasing function of the wavenumber variable. The usual analysis of photo-emission experiments assumes the final state energies on the nearly-free-electron-like model and hence it incorrectly ascribes the non-local self-energy correction to the final state energies to the occupied state energies, thus leading to a seeming narrowing in the bandwidth.Comment: 9 page

Structure analysis of the Ga-stabilized GaAs(001)-c(8x2) surface at high temperatures

Structure of the Ga-stabilized GaAs(001)-c(8x2) surface has been studied using rocking-curve analysis of reflection high-energy electron diffraction (RHEED). The c(8x2) structure emerges at temperatures higher than 600C, but is unstable with respect to the change to the (2x6)/(3x6) structure at lower temperatures. Our RHEED rocking-curve analysis at high temperatures revealed that the c(8x2) surface has the structure which is basically the same as that recently proposed by Kumpf et al. [Phys. Rev. Lett. 86, 3586 (2001)]. We found that the surface atomic configurations are locally fluctuated at high temperatures without disturbing the c(8x2) periodicity.Comment: 14 pages, 4 figures, 1 tabl

Surface energy and stability of stress-driven discommensurate surface structures

A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed, commensurate parent of the discommensurate structure sets an upper bound to its surface energy; a lower bound is defined by the surface energy of an ideally commensurate but laterally strained hypothetical surface system. The surface energies of the phases of the Si(111):Ga and Ge(111):Ga systems and the energies of the discommensurations are determined within $\pm 0.2$ eV.Comment: 4 pages RevTeX. 2 Figures not included. Ask for a hard copy (through regular mail) to [email protected]

Macroscopic polarization and band offsets at nitride heterojunctions

Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the macroscopic polarization of the constituent materials. Polarization fields forbid a standard evaluation of band offsets and formation energies: using new techniques, we find a large forward-backward asymmetry of the offset (0.2 eV for AlN/GaN (0001), 0.85 eV for GaN/AlN (0001)), and tiny interface formation energies.Comment: RevTeX 4 pages, 2 figure

Anomalous relaxations and chemical trends at III-V nitride non-polar surfaces

Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{1}$0) faces of zincblende and wurtzite AlN, GaN and InN reveal an anomalous behavior as compared with ordinary III-V semiconductors. Additional calculations for GaAs and ZnO suggest close analogies with the latter. We interpret our results in terms of the larger ionicity (charge asymmetry) and bonding strength (cohesive energy) in the nitrides with respect to other III-V compounds, both essentially due to the strong valence potential and absence of $p$ core states in the lighter anion. The same interpretation applies to Zn II-VI compounds.Comment: RevTeX 7 pages, 8 figures included; also available at http://kalix.dsf.unica.it/preprints/; improved after revie