Novel Reconstruction mechanisms: A comparison between group-III-nitrides and "traditional" III-V-semiconductors

We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed for other semiconductors, as for example a strong tendency to stabilize Ga-rich surfaces. This mechanism is shown to have important consequences on various surface properties: Novel and hitherto unexpected structures are stable, surfaces may become metallic although GaN is a wide-bandgap semiconductor, and the surface energy is significantly higher than for other semiconductors. We explain these features in terms of the small lattice constant of GaN and the unique bond strength of nitrogen molecules.Comment: 13 pages, 5 figure

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

Spectral Function in Mott Insulating Surfaces

We show theoretically the fingerprints of short-range spiral magnetic correlations in the photoemission spectra of the Mott insulating ground states realized in the triangular silicon surfaces K/Si(111)-B and SiC(0001). The calculated spectra present low energy features of magnetic origin with a reduced dispersion ~10-40 meV compared with the center-of-mass spectra bandwidth ~0.2-0:3 eV. Remarkably, we find that the quasiparticle signal survives only around the magnetic Goldstone modes. Our findings would position these silicon surfaces as new candidates to investigate non-conventional quasiparticle excitations.Comment: 5 pages, 4 figures. To be published in Journal of Physics: Condensed Matte

Systematic vertex corrections through iterative solution of Hedin's equations beyond the it GW approximation

We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives rise to the GW approximation, is continued further, and an explicit formula for the vertex function from the second full cycle is given. Calculated excitation energies for a Hubbard Hamiltonian demonstrate the convergence of the iterative process and provide further strong justification for the GW approximation

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

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

Violation of particle number conservation in the it GW approximation

We present a nontrivial model system of interacting electrons that can be solved analytically in the GW approximation. We obtain the particle number from the GW Green's function strictly analytically, and prove that there is a genuine violation of particle number conservation if the self-energy is calculated non-self-consistently from a zeroth order Green's function, as done in virtually all practical implementations. We also show that a simple shift of the self-energy that partially restores self-consistency reduces the numerical deviation significantly

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

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]

An analysis of photoemission and inverse photoemission spectra of Si(111) and sulphur-passivated InP(001) surfaces

Photoemission (PES) and inverse-photoemission spectra (IPES) for the sulphur-passivated InP(001) surface are compared with theoretical predictions based on density-functional calculations. As a test case for our methods, we also present a corresponding study of the better known Si(111) surface. The reported spectra for InP(001)-S agree well with the calculated ones if the surface is assumed to consist of a mixture of two phases, namely, the fully S-covered $(2\times2)$-reconstructed structure, which contains four S atoms in the surface unit-cell, and a $(2\times2)$ structure containing two S and two P atoms per unit cell. The latter has recently been identified in total-energy calculations as well as in core-level spectra of S-passivated Si(111)-$(2\times1)$ is in excellent agreement with the calculations. The comparison of the experimental-PES with our calculations provides additional considerations regarding the nature of the sample surface. It is also found that the commonly-used density-of-states approximation to the photo- and inverse- photoemission spectra is not valid for these systems.Comment: Submitted to Phys. Rev. B; 6 postscript formatted pages; 7 figures in gif format; postscript figures available upon reques