Monte Carlo simulations of 2d hard core lattice gases

Monte Carlo simulations are used to study lattice gases of particles with extended hard cores on a two dimensional square lattice. Exclusions of one and up to five nearest neighbors (NN) are considered. These can be mapped onto hard squares of varying side length, $\lambda$ (in lattice units), tilted by some angle with respect to the original lattice. In agreement with earlier studies, the 1NN exclusion undergoes a continuous order-disorder transition in the Ising universality class. Surprisingly, we find that the lattice gas with exclusions of up to second nearest neighbors (2NN) also undergoes a continuous phase transition in the Ising universality class, while the Landau-Lifshitz theory predicts that this transition should be in the universality class of the XY model with cubic anisotropy. The lattice gas of 3NN exclusions is found to undergo a discontinuous order-disorder transition, in agreement with the earlier transfer matrix calculations and the Landau-Lifshitz theory. On the other hand, the gas of 4NN exclusions once again exhibits a continuous phase transition in the Ising universality class -- contradicting the predictions of the Landau-Lifshitz theory. Finally, the lattice gas of 5NN exclusions is found to undergo a discontinuous phase transition.Comment: 13 pages, lots of figure

The Structure of the [Zn_In - V_P] Defect Complex in Zn Doped InP

We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in a 64 atom supercell. We find a binding energy of 0.39 eV for the complex, which is neutral in p-type material, the 0/-1 transfer level lying 0.50 eV above the valence band edge, all in agreement with recent positron annihilation experiments. This indicates that, whilst the formation of phosphorus vacancies (V_P) may be involved in carrier compensation in heavily Zn doped material, the formation of Zn-vacancy complexes is not. Regarding the structure: for charge states Q=+6 to -4 the Zn atom is in an sp^2 bonded DX position and electrons added/removed go to/come from the remaining dangling bonds on the triangle of In atoms. This reduces the effective vacancy volume monatonically as electrons are added to the complex, also in agreement with experiment. The reduction occurs through a combination of increased In-In bonding and increased Zn-In electrostatic attraction. In addition, for certain charge states we find complex Jahn-Teller behaviour in which up to three different structures, (with the In triangle dimerised, antidimerised or symmetric) are stable and are close to degenerate. We are able to predict and successfully explain the structural behaviour of this complex using a simple tight binding model.Comment: 10 pages text (postscript) plus 8 figures (jpeg). Submitted to Phys. Rev.

Evolution of vacancy-related defects upon annealing of ion-implanted germanium

Positron annihilation spectroscopy was used to study defects created during the ion implantation and annealing of Ge. Ge and Si ions with energies from 600 keV to 2 MeV were implanted at fluences between 1×10 exp 12 cm exp−2 and 4×10 exp 14 cm exp−2. Ion channeling measurements on as-implanted samples show considerable lattice damage at a fluence of 1×10 exp 13 cm exp −2 and a fluence of 1×10 exp 14 cm exp -2 was enough to amorphize the samples. Positron experiments reveal that the average free volume in as-irradiated samples is of divacancy size. Larger vacancy clusters are formed during regrowth of the damaged layers when the samples are annealed in the temperature range 200–400 °C. Evolution of the vacancy-related defects upon annealing depends noticeably on fluence of ion implantation and for the highest fluences also on ion species.Peer reviewe

Eight decades of adaptive changes in herring reproductive investment: the joint effect of environment and exploitation

publishedVersio

Increased p-type conductivity in GaNxSb1−x, experimental and theoretical aspects

The large increase in the p-type conductivity observed when nitrogen is added to GaSb has been studied using positron annihilation spectroscopy and ab initio calculations. Doppler broadening measurements have been conducted on samples of GaN x Sb 1− x layers grown by molecular beam epitaxy, and the results have been compared with calculated first-principle results corresponding to different defect structures. From the calculated data, binding energies for nitrogen-related defects have also been estimated. Based on the results, the increase in residual hole concentration is explained by an increase in the fraction of negative acceptor-type defects in the material. As the band gap decreases with increasing N concentration, the ionization levels of the defects move closer to the valence band. Ga vacancy-type defects are found to act as positron trapping defects in the material, and the ratio of Ga vacancy-type defects to Ga antisites is found to be higher than that of the p-type bulk GaSb substrate. Beside Ga vacancies, the calculated results imply that complexes of a Ga vacancy and nitrogen could be present in the material

Fluence, flux, and implantation temperature dependence of ion-implantation-induced defect production in 4H–SiC

Vacancy-type defect production in Al- and Si-implanted 4H–SiC has been studied as a function of ion fluence, ion flux, and implantation temperature in the projected ion range region by positron annihilation spectroscopy and Rutherford backscattering techniques. Ion channeling measurements show that the concentration of displaced silicon atoms increases rapidly with increasing ion fluence. In the ion fluence interval of 10¹³–10¹⁴cm¯² the positron annihilation parameters are roughly constant at a defect level tentatively associated with the divacancy VCVSi. Above the ion fluence of 10¹⁴cm¯² larger vacancy clusters are formed. For implantations as a function of ion flux (cm¯²s¯¹), ion channeling and positron annihilation measurements behave similarly, i.e., indicating increasing damage in the projected range region with increasing ion flux. However, for samples implanted at different temperatures the positron annihilation parameter S shows a clear minimum at approximately 100°C, whereas the normalized backscattering yield decrease continuously with increasing implantation temperature. This is explained by the formation of larger vacancy clusters when the implantation temperature is increased.This work has been supported partly by the Nordic Academy for Education and Research Training (NorFa) and the Swedish Foundation for International cooperation in Research and Higher Education (STINT)

Multi-interaction mean-field renormalization group

We present an extension of the previously proposed mean-field renormalization method to model Hamiltonians which are characterized by more than just one type of interaction. The method rests on scaling assumptions about the magnetization of different sublattices of the given lattice and it generates as many flow equations as coupling constants without arbitrary truncations on the renormalized Hamiltonian. We obtain good results for the test case of Ising systems with an additional second-neighbor coupling in two and three dimensions. An application of the method is also done to a morphological model of interacting surfaces introduced recenlty by Likos, Mecke and Wagner [J. Chem. Phys. {\bf{102}}, 9350 (1995)]. PACS: 64.60.Ak, 64.60.Fr, 05.70.JkComment: Tex file and three macros appended at the end. Five figures available upon request to: [email protected], Fax: [+]39-40-224-60

Fundamental measure theory for lattice fluids with hard core interactions

We present the extension of Rosenfeld's fundamental measure theory to lattice models by constructing a density functional for d-dimensional mixtures of parallel hard hypercubes on a simple hypercubic lattice. The one-dimensional case is exactly solvable and two cases must be distinguished: all the species with the same lebgth parity (additive mixture), and arbitrary length parity (nonadditive mixture). At the best of our knowledge, this is the first time that the latter case is considered. Based on the one-dimensional exact functional form, we propose the extension to higher dimensions by generalizing the zero-dimensional cavities method to lattice models. This assures the functional to have correct dimensional crossovers to any lower dimension, including the exact zero-dimensional limit. Some applications of the functional to particular systems are also shown.Comment: 22 pages, 7 figures, needs IOPP LaTeX styles file