Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO.

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA ('screened exchange local density approximation'). Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations generally yield accurate predictions for the fundamental band gaps and valence bands, in favourable agreement with previously reported theoretical studies. For MnO, the band gaps are still underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.

An approach to functional synthesis of solutions in mechanical conceptual design. Part III: Spatial configuration

These three papers describe an approach to the synthesis of solutions to a class of mechanical design problems; these involve transmission and transformation of mechanical forces and motion, and can be described by a set of inputs and outputs. The approach involves (1) identifying a set of primary functional elements and rules of combining them, and (2) developing appropriate representations and reasoning procedures for synthesising solution concepts using these elements and their combination rules; these synthesis procedures can produce an exhaustive set of solution concepts, in terms of their topological as well as spatial configurations, to a given design problem. This paper (Part III) describes a constraint propagation procedure which, using a knowledge base of spatial information about a set of primary functional elements, can produce possible spatial configurations of solution concepts generated in Part II.

Influencing factors of successful transitions towards product-service systems: A simulation approach

Product-Service Systems (PSS) are new business strategies moving and extending the product value towards its functional usage and related required services. From a theoretical point of view the PSS concept is known since a decade and many Authors reported reasonable possible success factors: higher profits over the entire life-cycle, diminished environmental burden, and localization of required services. Nevertheless the PSS promises remain quantitatively unproven relaying on a simple theory that involves a few constructs with some empirical grounding, but that is limited by weak conceptualization, few propositions, and/or rough underlying theoretical logic. A plausible interpretation to analyze the possible evolution of a PSS strategy could be considering it as a new business proposition competing on a traditional Product-Oriented (PO) market, assumed at its own equilibrium state at a given time. The analysis of the dynamics associated to a possible transition from a traditional PO to a PSS strategy allows investigating the main parameters and variables influencing an eventual successful adoption. This research is worthwhile because organizations undergoing fundamental PSS strategy are concerned about change and inertia key processes which, despite equilibrium theory and because of negative feedback loops, could undermine, economically, the return of their PSS proposition. In this paper Authors propose a qualitative System Dynamics (SD) approach by considering the PSS as a perturbation of an existing PO market featured by a set of known parameters. The proposed model incorporates several PSS factors able to influence the success of a PSS proposition under a set of given and justified assumptions, attempting to place this business strategy in a dynamic framework.

On the relationship between hidden Markov Models and convex functional transforms for simulating scanning probe Microscopy

Models for simulating Scanning Probe Microscopy (SPM) may serve as a reference point for validating experimental data and practice. Generally, simulations use a microscopic model of the sample-probe interaction based on a first-principles approach, or a geometric model of macroscopic distortions due to the probe geometry. Examples of the latter include use of neural networks, the Legendre Transform, and dilation/erosion transforms from mathematical morphology. Dilation and the Legendre Transform fall within a general family of functional transforms, which distort a function by imposing a convex solution.In earlier work, the authors proposed a generalized approach to modeling SPM using a hidden Markov model, wherein both the sample-probe interaction and probe geometry may be taken into account. We present a discussion of the hidden Markov model and its relationship to these convex functional transforms for simulating and restoring SPM images.©2009 SPIE.

A hybrid density functional view of native vacancies in gallium nitride.

We investigated the transition energy levels of the vacancy defects in gallium nitride by means of a hybrid density functional theory approach (DFT). We show that, in contrast to predictions from a recent study on the level of purely local DFT, the inclusion of screened exchange stabilizes the triply positive charge state of the nitrogen vacancy for Fermi energies close to the valence band. On the other hand, the defect levels associated with the negative charge states of the nitrogen vacancy hybridize with the conduction band and turn out to be energetically unfavorable, except for high n-doping. For the gallium vacancy, the increased magnetic splitting between up-spin and down-spin bands due to stronger exchange interactions in sX-LDA pushes the defect levels deeper into the band gap and significantly increases the associated charge transition levels. Based on these results, we propose the ϵ(0| - 1) transition level as an alternative candidate for the yellow luminescence in GaN.

A simplified mathematical approach for modelling stack ventilation in multi-compartment buildings

A simple mathematical model of stack ventilation flows in multi-compartment buildings is developed with a view to providing an intuitive understanding of the physical processes governing the movement of air and heat through naturally ventilated buildings. Rules of thumb for preliminary design can be ascertained from a qualitative examination of the governing equations of flow, which elucidate the relationships between 'core' variables - flow rates, air temperatures, heat inputs and building geometry. The model is applied to an example three-storey office building with an inlet plenum and atrium. An examination of the governing equations of flow is used to predict the behaviour of steady flows and to provide a number of preliminary design suggestions. It is shown that control of ventilation flows must be shared between all ventilation openings within the building in order to minimise the disparity in flow rates between storeys, and ensure adequate fresh air supply rates for all occupants. © 2013 Elsevier Ltd.

Articulating current service development practices: a qualitative analysis of eleven mental health projects.

BACKGROUND: The utilisation of good design practices in the development of complex health services is essential to improving quality. Healthcare organisations, however, are often seriously out of step with modern design thinking and practice. As a starting point to encourage the uptake of good design practices, it is important to understand the context of their intended use. This study aims to do that by articulating current health service development practices. METHODS: Eleven service development projects carried out in a large mental health service were investigated through in-depth interviews with six operation managers. The critical decision method in conjunction with diagrammatic elicitation was used to capture descriptions of these projects. Stage-gate design models were then formed to visually articulate, classify and characterise different service development practices. RESULTS: Projects were grouped into three categories according to design process patterns: new service introduction and service integration; service improvement; service closure. Three common design stages: problem exploration, idea generation and solution evaluation - were then compared across the design process patterns. Consistent across projects were a top-down, policy-driven approach to exploration, underexploited idea generation and implementation-based evaluation. CONCLUSIONS: This study provides insight into where and how good design practices can contribute to the improvement of current service development practices. Specifically, the following suggestions for future service development practices are made: genuine user needs analysis for exploration; divergent thinking and innovative culture for idea generation; and fail-safe evaluation prior to implementation. Better training for managers through partnership working with design experts and researchers could be beneficial.