Anisotropic ferromagnetism in carbon doped zinc oxide from first-principles studies

A density functional theory study of substitutional carbon impurities in ZnO has been performed, using both the generalized gradient approximation (GGA) and a hybrid functional (HSE06) as exchange-correlation functional. It is found that the non-spinpolarized C$_\mathrm{Zn}$ impurity is under almost all conditions thermodynamically more stable than the C$_\mathrm{O}$ impurity which has a magnetic moment of $2\mu_{\mathrm{B}}$, with the exception of very O-poor and C-rich conditions. This explains the experimental difficulties in sample preparation in order to realize $d^{0}$-ferromagnetism in C-doped ZnO. From GGA calculations with large 96-atom supercells, we conclude that two C$_\mathrm{O}$-C$_\mathrm{O}$ impurities in ZnO interact ferromagnetically, but the interaction is found to be short-ranged and anisotropic, much stronger within the hexagonal $ab$-plane of wurtzite ZnO than along the c-axis. This layered ferromagnetism is attributed to the anisotropy of the dispersion of carbon impurity bands near the Fermi level for C$_{\mathrm{O}}$ impurities in ZnO. From the calculated results, we derive that a C$_{\mathrm{O}}$ concentration between 2% and 6% should be optimal to achieve $d^{0}$-ferromagnetism in C-doped ZnO.Comment: 9 pages, 7 figure

Model for nucleation in GaAs homoepitaxy derived from first principles

The initial steps of MBE growth of GaAs on beta 2-reconstructed GaAs(001) are investigated by performing total energy and electronic structure calculations using density functional theory and a repeated slab model of the surface. We study the interaction and clustering of adsorbed Ga atoms and the adsorption of As_2 molecules onto Ga atom clusters adsorbed on the surface. The stable nuclei consist of bound pairs of Ga adatoms, which originate either from dimerization or from an indirect interaction mediated through the substrate reconstruction. As_2 adsorption is found to be strongly exothermic on sites with a square array of four Ga dangling bonds. Comparing two scenarios where the first As_2 gets incorporated in the incomplete surface layer, or alternatively in a new added layer, we find the first scenario to be preferable. In summary, the calculations suggest that nucleation of a new atomic layer is most likely on top of those surface regions where a partial filling of trenches in the surface has occurred before.Comment: 8 pages, 14 figures, Submitted to Phys. Rev. B (December 15, 1998). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Deep phylogeny-how a tree can help characterize early life on Earth

©2010 Cold Spring Harbor Laboratory PressDOI: 10.1101/cshperspect.a002238The Darwinian concept of biological evolution assumes that life on Earth shares a common ancestor. The diversification of this common ancestor through speciation events and vertical transmission of genetic material implies that the classification of life can be illustrated in a tree-like manner, commonly referred to as the Tree of Life. This article describes features of the Tree of Life, such as how the tree has been both pruned and become bushier throughout the past century as our knowledge of biology has expanded. We present current views that the classification of life may be best illustrated as a ring or even a coral with tree-like characteristics. This article also discusses how the organization of the Tree of Life offers clues about ancient life on Earth. In particular, we focus on the environmental conditions and temperature history of Precambrian life and show how chemical, biological, and geological data can converge to better understand this history

Adsorption of Indium on a InAs wetting layer deposited on the GaAs(001) surface

In this work we perform a first-principles study of the adsorption properties of an In adatom deposited on 1.75 monolayers (ML) InAs, forming a wetting layer on GaAs$(001)$ with the $\alpha_2 (2\times4)$ or $\beta_2 (2\times4)$ reconstruction. The structural properties of these reconstructions have been studied: we determine the equilibrium geometry of the surfaces and their stability for various growth conditions. We have then carried out a detailed study of the potential energy surface (PES) for an In adsorbate, finding the minima and the saddle points. The main characteristics of the PES and the bonding configurations of the In adatom on the surface are analyzed by comparing with analogous studies reported in the literature, trying to extract the effects due to: (i) the compressive strain to which the InAs adlayer is subjected, (ii) the particular surface reconstruction, and (iii) the wetting layer composition. We found that, in general, stable adsorption sites are located at: (i) locations besides the As in-dimers, (ii) positions bridging two As in-dimers, (iii) between two adjacent ad-dimers (only in $\beta_2$), and (iv) locations bridging two As ad-dimers. We find also other shallower adsorption sites which are more reconstruction specific due to the lower symmetry of the $\alpha_2$ reconstruction compared to the $\beta_2$ reconstruction

Formation and stability of self-assembled coherent islands in highly mismatched heteroepitaxy

We study the energetics of island formation in Stranski-Krastanow growth within a parameter-free approach. It is shown that an optimum island size exists for a given coverage and island density if changes in the wetting layer morphology after the 3D transition are properly taken into account. Our approach reproduces well the experimental island size dependence on coverage, and indicates that the critical layer thickness depends on growth conditions. The present study provides a new explanation for the (frequently found) rather narrow size distribution of self-assembled coherent islands.Comment: 4 pages, 5 figures, In print, Phys. Rev. Lett. Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Introducing and validating a single-item measure of identity leadership: The visual identity leadership scale (VILS)

In the present research, we introduce and validate a single-item measure of identity leadership—the visual identity leadership scale (VILS). The VILS uses Venn diagrams of sets of overlapping circles to denote different degrees of alignment between a leader's characteristics and behaviours and a group's values and goals. Key advantages of the VILS over other existing multi-item scales are that it provides a holistic assessment of identity leadership, is short, and can be adapted to address novel research questions that are impractical to address with existing scales (e.g. in diary studies, assessing multiple comparisons of many leaders or groups). Data from three studies (conducted in India, the United States and Germany) provide evidence of the VILS' construct reliability and validity. Results also showcase the instrument's capacity to be adapted to assess variations of identity leadership—for example, by assessing a leader's convergence with descriptive and ideal notions of collective self (i.e. with ‘who we are’ and ‘who we want to be’). We discuss the value of including the VILS in the toolbox that researchers and practitioners can utilize to expand our understanding of identity processes in leadership and group behaviour

Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces

Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and apply the generalized gradient approximation by Perdew and Wang to the exchange-correlation functional. We find the double-atomic-height rebonded D_B step, which is known to be stable on the clean surface, to remain stable on partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si atoms at the rebonded step edge, with a chemisorption energy difference with respect to the terrace sites of >sim 0.1 eV. A surface with rebonded single atomic height S_A and S_B steps gives very similar results. The interaction between H-Si-Si-H mono-hydride units is shown to be unimportant for the calculation of the step-edge hydrogen-occupation. Our results confirm the interpretation and results of the recent H_2 adsorption experiments on vicinal Si surfaces by Raschke and Hoefer described in the preceding paper.Comment: 13 pages, 8 figures, submitted to Phys. Rev. B. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions

Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual process are then frequently discussed in terms of their direct importance for the envisioned material function, or reciprocally, the function of materials is somehow believed to be understandable by essentially one prominent elementary process only. What is often overlooked in this approach is that in macroscopic systems of technological relevance typically a large number of distinct atomic scale processes take place. Which of them are decisive for observable system properties and functions is then not only determined by the detailed individual properties of each process alone, but in many, if not most cases also the interplay of all processes, i.e. how they act together, plays a crucial role. For a "predictive materials science modeling with microscopic understanding", a description that treats the statistical interplay of a large number of microscopically well-described elementary processes must therefore be applied. Modern electronic structure theory methods such as DFT have become a standard tool for the accurate description of individual molecular processes. Here, we discuss the present status of emerging methodologies which attempt to achieve a (hopefully seamless) match of DFT with concepts from statistical mechanics or thermodynamics, in order to also address the interplay of the various molecular processes. The new quality of, and the novel insights that can be gained by, such techniques is illustrated by how they allow the description of crystal surfaces in contact with realistic gas-phase environments.Comment: 24 pages including 17 figures, related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm