Turbulence in nonabelian gauge theory

Kolmogorov wave turbulence plays an important role for the thermalization process following plasma instabilities in nonabelian gauge theories. We show that classical-statistical simulations in SU(2) gauge theory indicate a Kolmogorov scaling exponent known from scalar models. In the range of validity of resummed perturbation theory this result is shown to agree with analytical estimates. We study the effect of classical-statistical versus quantum corrections and demonstrate that the latter lead to the absence of turbulence in the far ultraviolet.Comment: 13 pages, 4 figures. PLB version, improved statistics indicates Kolmogorov exponent 4/

Adatom Diffusion at GaN (0001) and (000bar1) Surfaces

The diffusion of Ga and N adatoms has been studied for the technologically relevant wurtzite (000bar1) and (0001) surfaces employing density-functional theory. Our calculations reveal a very different diffusivity for Ga and N adatoms on the equilibrium surfaces: While Ga is very mobile at typical growth temperatures, the diffusion of N is by orders of magnitudes slower. These results give a very detailed insight of how and under which growth conditions N adatoms can be stabilized and efficiently incorporated at the surface. We further find that the presence of excess N strongly increases the Ga diffusion barrier and discuss the consequences for the growth of GaN.Comment: 4 pages, 4 figures, Appears in Appl. Phys. Lett. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO

We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a $(\sqrt{5}\times \sqrt{5})R27^{\circ}$ PdO(101) overlayer on Pd(100) in a CO atmosphere. Extensive density-functional theory calculations are used to establish an atomistic pathway for the oxide reduction process. First-principles multi-lattice kMC simulations on the basis of this pathway fully reproduce the experimental temperature dependence of the reduction rate [Fernandes et al., Surf. Sci. 2014, 621, 31-39] and highlight the crucial role of elementary processes special to the boundary between oxide and metal domains.Comment: 19 pages, 10 figure

Island morphology and adatom self-diffusion on Pt(111)

The results of a density-functional-theory study of the formation energies of (100)- and (111)-faceted steps on the Pt(111) surface, as well as of the barrier for diffusion of an adatom on the flat surface, are presented. The step formation energies are found to be in a ratio of 0.88 in favour of the (111)-faceted step, in excellent agreement with experiment; the equilibrium shape of islands should therefore clearly be non-hexagonal. The origin of the difference between the two steps is discussed in terms of the release of stress at the surface through relaxation. For the diffusion barrier, we also find relaxation to be important, leading to a 20% decrease of its energy. The value we obtain, 0.33 eV, however remains higher than available experimental data; possible reasons for this discrepancy are discussed. We find the ratio of step formation energies and the diffusion barrier to be the same whether using the local-density approximation or the generalized-gradient approximation for the exchange-and-correlation energy.Comment: Submitted to Physical Review B; 11 postscript pages including 4 figures; this and related publications available from web sites at http://www.centrcn.umontreal.ca/~lewis and http://www.fhi-berlin.mpg.de/th/th.htm

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

Territorial rights and open borders

Territorial rights consist of the right to jurisdiction, the right to resources and the right to exclude immigrants and are assumed to be essential to state sovereignty. Scholars who have discussed the justification of these rights have mostly focused on the right to jurisdiction. Few engage with the implications of such justification for the right to exclude immigrants. This paper argues that the justification for territorial rights cannot justify the right of states to exclude immigrants. Allowing immigrants to settle within the territory does not undermine any of the interests territorial rights are meant to protect. In addition, the interests of current inhabitants do not provide sufficient reasons to grant the state the right to exclude immigrants from the territory that everyone has equal right to in an original situation. State sovereignty is therefore seen as compatible with open borders

A World of Fields

Trope ontology is exposed and confronted with the question where one trope ends and another begins. It is argued that tropes do not have determinate boundaries, it is arbitrary how tropes are carved up. An ontology, which I call field ontology, is proposed which takes this into account. The material world consists of a certain number of fields, each of which is extended over all of space. It is shown how field ontology can also tackle the problem of determin-able properties and the problem of completeness of things

Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach

We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our results for short oligomers are very close to experimental available data. We find that the IP varies with oligomer length and converges to the given value for TPA with a smooth, coupled inverse-length-exponential behavior. Our prediction is based on an "internally-consistent" scheme to adjust the exchange mixing parameter $\alpha$ of the PBEh hybrid density functional, so as to obtain a description of the electronic structure consistent with the quasiparticle approximation for the IP. This is achieved by demanding that the corresponding quasiparticle correction, in the GW@PBEh approximation, vanishes for the IP when evaluated at PBEh($\alpha^{ic}$). We find that $\alpha^{ic}$ is also system-dependent and converges with increasing oligomer length, allowing to capture the dependence of IP and other electronic properties.Comment: 22 pages with 9 figures, submitted to Physical Review

Structural, electronic, and chemical properties of nanoporous carbon

Nanoporous carbon (NPC) exhibits unexplained chemical properties, making it distinct from other graphenelike materials, such as graphite, fullerenes, or nanotubes. In this Letter, we analyze the properties of NPC in terms of its structural motifs, which are derived from defects in distorted graphene sheets. Our density-functional theory calculations show that these motifs can be present in high concentration (up to 1%). Some of them induce localized levels close to the Fermi level, therefore leading to local charging and controlling the material’s chemical function, for example, as a catalyst

Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard RPA practice -- evaluating both the exact-exchange and the RPA correlation energy using local or semilocal Kohn-Sham (KS) orbitals -- leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior is largely corrected by adding a "single excitation" (SE) contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent exact-exchange total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using Kohn-Sham orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of non-covalent intermolecular interactions.Comment: 5 pages, 4 figures, and an additional supplementary materia