1,660 research outputs found
Visualising product-service system business models
Copyright © 2014. Copyright in each paper in this conferenceâs proceedings is the property of
the author(s). Permission is granted to reproduce copies of these works for purposes relevant
to the above conference, provided that the author(s), source and copyright notice are included
on each copy. For other uses, including extended quotation, please contact the author(s).The paper addresses the issue of how to visualise innovative business models at various stages of the design and development process. The focus is on a particular type of business model, defined Product-Service Systems (PSSs), characterised by an integrated product-service offering, but can be generalised to other business model innovations. The paper presents a visualisation system based on a formalised business model ontology and a set of visualisation tools, and discusses how it can be used to enhance internal and external communication and improve dialogue and co-design activities inside the company and with external stakeholders
Density-functional theory of polar insulators
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ``electric field'' which is absent from the usual local approximations, and the Kohn-Sham electronic system becomes metallic. With periodic boundary conditions, such a field is forbidden, and the polarization deduced from Kohn-Sham wavefunctions is incorrect even if the exact functional is used
Ground-State Decay Rate for the Zener Breakdown in Band and Mott Insulators
Non-linear transport of electrons in strong electric fields, as typified by
dielectric breakdown, is re-formulated in terms of the ground-state decay rate
originally studied by Schwinger in non-linear QED. We discuss the effect of
electron interaction on Zener tunneling by comparing the dielectric breakdown
of the band insulator and the Mott insulator, where the latter is studied by
the time-dependent density-matrix renormalization group (DMRG). The relation
with the Berry's phase theory of polarization is also established.Comment: 5 pages 2 figures, revised text, version to appear in Phys. Rev. Let
Strong-correlation effects in Born effective charges
Large values of Born effective charges are generally considered as reliable
indicators of the genuine tendency of an insulator towards ferroelectric
instability. However, these quantities can be very much influenced by strong
electron correlation and metallic behavior, which are not exclusive properties
of ferroelectric materials. In this paper we compare the Born effective charges
of some prototypical ferroelectrics with those of magnetic, non-ferroelectric
compounds using a novel, self-interaction free methodology that improves on the
local-density approximation description of the electronic properties. We show
that the inclusion of strong-correlation effects systermatically reduces the
size of the Born effective charges and the electron localization lengths.
Furthermore we give an interpretation of the Born effective charges in terms of
band energy structure and orbital occupations which can be used as a guideline
to rationalize their values in the general case.Comment: 10 pages, 4 postscript figure
Impact and amplification of chirality in the aggregation of leucine-appended poly(p-phenylene ethynylene) (PPE)
A leucine-appended poly(p-phenyleneethynylene) (PPE) was prepared in enantiomeric stereoregular (L-1 and D-1) and stereorandom (rac-1) forms. The solution aggregates of L-1, D-1, rac-1, and mixtures of L-1/D-1, were characterized by absorption, electronic circular dichroism and emission spectra. Both rac-1 and L-1/D-1 mixtures are more prone to aggregate than L-1 and D-1. Upon aggregating, the enantiomeric mixtures manifest an apparent majority-rules effect, which is mostly due to the greater tendency to form heterochiral aggregates with respect to homochiral ones. The impact of chirality on the aggregation behaviour of the aminoacid-appended PPE is demonstrated
Quantum-Mechanical Position Operator and Localization in Extended Systems
We introduce a fundamental complex quantity, , which allows us to
discriminate between a conducting and non-conducting thermodynamic phase in
extended quantum systems. Its phase can be related to the expectation value of
the position operator, while its modulus provides an appropriate definition of
a localization length. The expressions are valid for {\it any} fractional
particle filling. As an illustration we use to characterize insulator
to ``superconducting'' and Mott transitions in one-dimensional lattice models
with infinite on-site Coulomb repulsion at quarter filling.Comment: 4 pages, REVTEX, 1 ps figure
Electron localization : band-by-band decomposition, and application to oxides
Using a plane wave pseudopotential approach to density functional theory we
investigate the electron localization length in various oxides. For this
purpose, we first set up a theory of the band-by-band decomposition of this
quantity, more complex than the decomposition of the spontaneous polarization
(a related concept), because of the interband coupling. We show its
interpretation in terms of Wannier functions and clarify the effect of the
pseudopotential approximation. We treat the case of different oxides: BaO,
-PbO, BaTiO and PbTiO. We also investigate the variation of the
localization tensor during the ferroelectric phase transitions of BaTiO as
well as its relationship with the Born effective charges
Band alignment at metal/ferroelectric interfaces: insights and artifacts from first principles
Based on recent advances in first-principles theory, we develop a general
model of the band offset at metal/ferroelectric interfaces. We show that,
depending on the polarization of the film, a pathological regime might occur
where the metallic carriers populate the energy bands of the insulator, making
it metallic. As the most common approximations of density functional theory are
affected by a systematic underestimation of the fundamental band gap of
insulators, this scenario is likely to be an artifact of the simulation. We
provide a number of rigorous criteria, together with extensive practical
examples, to systematically identify this problematic situation in the
calculated electronic and structural properties of ferroelectric systems. We
discuss our findings in the context of earlier literature studies, where the
issues described in this work have often been overlooked. We also discuss
formal analogies to the physics of polarity compensation at LaAlO3/SrTiO3
interfaces, and suggest promising avenues for future research.Comment: 29 pages, 23 figure
Optical mapping of neuronal activity during seizures in zebrafish
Mapping neuronal activity during the onset and propagation of epileptic seizures can provide a better understanding of the mechanisms underlying this pathology and improve our approaches to the development of new drugs. Recently, zebrafish has become an important model for studying epilepsy both in basic research and in drug discovery. Here, we employed a transgenic line with pan-neuronal expression of the genetically-encoded calcium indicator GCaMP6s to measure neuronal activity in zebrafish larvae during seizures induced by pentylenetretrazole (PTZ). With this approach, we mapped neuronal activity in different areas of the larval brain, demonstrating the high sensitivity of this method to different levels of alteration, as induced by increasing PTZ concentrations, and the rescuing effect of an anti-epileptic drug. We also present simultaneous measurements of brain and locomotor activity, as well as a high-throughput assay, demonstrating that GCaMP measurements can complement behavioural assays for the detection of subclinical epileptic seizures, thus enabling future investigations on human hypomorphic mutations and more effective drug screening methods. Notably, the methodology described here can be easily applied to the study of many human neuropathologies modelled in zebrafish, allowing a simple and yet detailed investigation of brain activity alterations associated with the pathological phenotype
The effects of interface morphology on Schottky barrier heights: a case study on Al/GaAs(001)
The problem of Fermi-level pinning at semiconductor-metal contacts is
readdressed starting from first-principles calculations for Al/GaAs. We give
quantitative evidence that the Schottky barrier height is very little affected
by any structural distortions on the metal side---including elongations of the
metal-semiconductor bond (i.e. interface strain)---whereas it strongly depends
on the interface structure on the semiconductor side. A rationale for these
findings is given in terms of the interface dipole generated by the ionic
effective charges.Comment: 5 pages, latex file, 2 postscript figures automatically include
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