Temperature dependent surface relaxations of Ag(111)

The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic approximation. To this end, phonon dispersions all over the Brillouin zone are determined from density-functional perturbation theory. We find that the top-layer relaxation of Ag(111) changes from an inward contraction (-0.8 %) to an outward expansion (+6.3%) as the temperature increases from T=0 K to 1150 K, in agreement with experimental findings. Also the calculated surface phonon dispersion curves at room temperature are in good agreement with helium scattering measurements. The mechanism driving this surface expansion is analyzed.Comment: 6 pages, 7 figures, submitted to Phys. Rev. B (May 1998). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Theory of commensurable magnetic structures in holmium

The tendency for the period of the helically ordered moments in holmium to lock into values which are commensurable with the lattice is studied theoretically as a function of temperature and magnetic field. The commensurable effects are derived in the mean-field approximation from numerical calculations of the free energy of various commensurable structures, and the results are compared with the extensive experimental evidence collected during the last ten years on the magnetic structures in holmium. In general the stability of the different commensurable structures is found to be in accord with the experiments, except for the tau=5/18 structure observed a few degrees below T_N in a b-axis field. The trigonal coupling recently detected in holmium is found to be the interaction required to explain the increased stability of the tau=1/5 structure around 42 K, and of the tau=1/4 structure around 96 K, when a field is applied along the c-axis.Comment: REVTEX, 31 pages, 7 postscript figure

Satellite holmium M-edge spectra from the magnetic phase via resonant x-ray scattering

Developing an expression of resonant x-ray scattering (RXS) amplitude which is convenient for investigating the contributions from the higher rank tensor on the basis of a localized electron picture, we analyze the RXS spectra from the magnetic phases of Ho near the $M_{4,5}$ absorption edges. At the $M_5$ edge in the uniform helical phase, the calculated spectra of the absorption coefficient, the RXS intensities at the first and second satellite spots capture the properties the experimental data possess, such as the spectral shapes and the peak positions. This demonstrates the plausibility of the adoption of the localized picture in this material and the effectiveness of the spectral shape analysis. The latter point is markedly valuable since the azimuthal angle dependence, which is one of the most useful informations RXS can provides, is lacking in the experimental conditions. Then, by focusing on the temperature dependence of the spectral shape at the second satellite spot, we expect that the spectrum is the contribution of the pure rank two profile in the uniform helical and the conical phases while that is dominated by the rank one profile in the intermediate temperature phase, so-called spin slip phase. The change of the spectral shape as a function of temperature indicates a direct evidence of the change of magnetic structures undergoing. Furthermore, we predict that the intensity, which is the same order observed at the second satellite spot, is expected at the fourth satellite spot from the conical phase in the electric dipolar transition.Comment: 24 pages, 5 figure

Nonperturbative renormalization group approach to frustrated magnets

This article is devoted to the study of the critical properties of classical XY and Heisenberg frustrated magnets in three dimensions. We first analyze the experimental and numerical situations. We show that the unusual behaviors encountered in these systems, typically nonuniversal scaling, are hardly compatible with the hypothesis of a second order phase transition. We then review the various perturbative and early nonperturbative approaches used to investigate these systems. We argue that none of them provides a completely satisfactory description of the three-dimensional critical behavior. We then recall the principles of the nonperturbative approach - the effective average action method - that we have used to investigate the physics of frustrated magnets. First, we recall the treatment of the unfrustrated - O(N) - case with this method. This allows to introduce its technical aspects. Then, we show how this method unables to clarify most of the problems encountered in the previous theoretical descriptions of frustrated magnets. Firstly, we get an explanation of the long-standing mismatch between different perturbative approaches which consists in a nonperturbative mechanism of annihilation of fixed points between two and three dimensions. Secondly, we get a coherent picture of the physics of frustrated magnets in qualitative and (semi-) quantitative agreement with the numerical and experimental results. The central feature that emerges from our approach is the existence of scaling behaviors without fixed or pseudo-fixed point and that relies on a slowing-down of the renormalization group flow in a whole region in the coupling constants space. This phenomenon allows to explain the occurence of generic weak first order behaviors and to understand the absence of universality in the critical behavior of frustrated magnets.Comment: 58 pages, 15 PS figure

The NUPHAC-EU Framework for Nurses' Role in Interprofessional Pharmaceutical Care: Cross-Sectional Evaluation in Europe.

Clear role descriptions promote the quality of interprofessional collaboration. Currently, it is unclear to what extent healthcare professionals consider pharmaceutical care (PC) activities to be nurses' responsibility in order to obtain best care quality. This study aimed to create and evaluate a framework describing potential nursing tasks in PC and to investigate nurses' level of responsibility. A framework of PC tasks and contextual factors was developed based on literature review and previous DeMoPhaC project results. Tasks and context were cross-sectionally evaluated using an online survey in 14 European countries. A total of 923 nurses, 240 physicians and 199 pharmacists responded. The majority would consider nurses responsible for tasks within: medication self-management (86-97%), patient education (85-96%), medication safety (83-95%), monitoring adherence (82-97%), care coordination (82-95%), and drug monitoring (78-96%). The most prevalent level of responsibility was 'with shared responsibility'. Prescription management tasks were considered to be nurses' responsibility by 48-81% of the professionals. All contextual factors were indicated as being relevant for nurses' role in PC by at least 74% of the participants. No task nor contextual factor was removed from the framework after evaluation. This framework can be used to enable healthcare professionals to openly discuss allocation of specific (shared) responsibilities and tasks

Crystallinity Effects in Sequentially Processed and Blend-Cast Bulk-Heterojunction Polymer/Fullerene Photovoltaics

Although most polymer/fullerene-based solar cells are cast from a blend of the components in solution, it is also possible to sequentially process the polymer and fullerene layers from quasi-orthogonal solvents. Sequential processing (SqP) not only produces photovoltaic devices with efficiencies comparable to the more traditional bulk heterojunction (BHJ) solar cells produced by blend casting (BC) but also offers the advantage that the polymer and fullerene layers can be optimized separately. In this paper, we explore the morphology produced when sequentially processing polymer/fullerene solar cells and compare it to the BC morphology. We find that increasing polymer regioregularity leads to the opposite effect in SqP and BC BHJ solar cells. We start by constructing a series of SqP and BC solar cells using different types of poly(3-hexylthiophene) (P3HT) that vary in regioregulary and polydispersity combined with [6,6]-phenyl-C61-butyric-acid-methyl-ester (PCBM). We use grazing incidence wide-angle X-ray scattering to demonstrate how strongly changes in the P3HT and PCBM crystallinity upon thermal annealing of SqP and BC BHJ films depend on polymer regioregularity. For SqP devices, low regioregularity P3HT films that possess more amorphous regions allow for more PCBM crystallite growth and thus show better photovoltaic device efficiency. On the other hand, highly regioregular P3HT leads to a more favorable morphology and better device efficiency for BC BHJ films. Comparing the photovoltaic performance and structural characterization indicates that the mechanisms controlling morphology in the active layers are fundamentally different for BHJs formed via SqP and BC. Most importantly, we find that nanoscale morphology in both SqP and BC BHJs can be systematically controlled by tuning the amorphous fraction of polymer in the active layer. © 2014 American Chemical Society