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“Strain analysis from nano-beam electron diffraction : influence of specimen tilt and beam convergence”. Grieb T, Krause FF, Schowalter M, Zillmann D, Sellin R, Müller-Caspary K, Mahr C, Mehrtens T, Bimberg D, Rosenauer A, Ultramicroscopy 190, 45 (2018). http://doi.org/10.1016/J.ULTRAMIC.2018.03.013
Abstract: Strain analyses from experimental series of nano-beam electron diffraction (NBED) patterns in scanning transmission electron microscopy are performed for different specimen tilts. Simulations of NBED series are presented for which strain analysis gives results that are in accordance with experiment. This consequently allows to study the relation between measured strain and actual underlying strain. A two-tilt method which can be seen as lowest-order electron beam precession is suggested and experimentally implemented. Strain determination from NBED series with increasing beam convergence is performed in combination with the experimental realization of a probe-forming aperture with a cross inside. It is shown that using standard evaluation techniques, the influence of beam convergence on spatial resolution is lower than the influence of sharp rings around the diffraction disc which occur at interfaces and which are caused by the tails of the intensity distribution of the electron probe. (C) 2018 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 1
DOI: 10.1016/J.ULTRAMIC.2018.03.013
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“The maximum a posteriori probability rule for atom column detection from HAADF STEM images”. Fatermans J, Van Aert S, den Dekker AJ, Ultramicroscopy 201, 81 (2019). http://doi.org/10.1016/j.ultramic.2019.02.003
Abstract: Recently, the maximum a posteriori (MAP) probability rule has been proposed as an objective and quantitative method to detect atom columns and even single atoms from high-resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images. The method combines statistical parameter estimation and model-order selection using a Bayesian framework and has been shown to be especially useful for the analysis of the structure of beam-sensitive nanomaterials. In order to avoid beam damage, images of such materials are usually acquired using a limited incoming electron dose resulting in a low contrast-to-noise ratio (CNR) which makes visual inspection unreliable. This creates a need for an objective and quantitative approach. The present paper describes the methodology of the MAP probability rule, gives its step-by-step derivation and discusses its algorithmic implementation for atom column detection. In addition, simulation results are presented showing that the performance of the MAP probability rule to detect the correct number of atomic columns from HAADF STEM images is superior to that of other model-order selection criteria, including the Akaike Information Criterion (AIC) and the Bayesian Information Criterion (BIC). Moreover, the MAP probability rule is used as a tool to evaluate the relation between STEM image quality measures and atom detectability resulting in the introduction of the so-called integrated CNR (ICNR) as a new image quality measure that better correlates with atom detectability than conventional measures such as signal-to-noise ratio (SNR) and CNR.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 1
DOI: 10.1016/j.ultramic.2019.02.003
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“High dose efficiency atomic resolution imaging via electron ptychography”. Pennycook TJ, Martinez GT, Nellist PD, Meyer JC, Ultramicroscopy 196, 131 (2019). http://doi.org/10.1016/J.ULTRAMIC.2018.10.005
Abstract: Radiation damage places a fundamental limitation on the ability of microscopy to resolve many types of materials at high resolution. Here we evaluate the dose efficiency of phase contrast imaging with electron ptychography. The method is found to be far more resilient to temporal incoherence than conventional and spherical aberration optimized phase contrast imaging, resulting in significantly greater clarity at a given dose. This robustness is explained by the presence of achromatic lines in the four dimensional ptychographic dataset.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 1
DOI: 10.1016/J.ULTRAMIC.2018.10.005
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“Applying an information transmission approach to extract valence electron information from reconstructed exit waves”. Xu Q, Zandbergen HW, van Dyck D, Ultramicroscopy 111, 912 (2011). http://doi.org/10.1016/j.ultramic.2011.01.032
Abstract: The knowledge of the valence electron distribution is essential for understanding the properties of materials. However this information is difficult to obtain from HREM images because it is easily obscured by the large scattering contribution of core electrons and by the strong dynamical scattering process. In order to develop a sensitive method to extract the information of valence electrons, we have used an information transmission approach to describe the electron interaction with the object. The scattered electron wave is decomposed in a set of basic functions, which are the eigen functions of the Hamiltonian of the projected electrostatic object potential. Each basic function behaves as a communication channel that transfers the information of the object with its own transmission characteristic. By properly combining the components of the different channels, it is possible to design a scheme to extract the information of valence electron distribution from a series of exit waves. The method is described theoretically and demonstrated by means of computer simulations.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 1
DOI: 10.1016/j.ultramic.2011.01.032
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“Introduction to a special issue in honour of W. Owen Saxton, David J. Smith and Dirk Van Dyck on the occasion of their 65th birthdays”. Dunin-Borkowski RE, Lichte H, Tillmann K, Van Aert S, Van Tendeloo G, Ultramicroscopy 134, 1 (2013). http://doi.org/10.1016/j.ultramic.2013.07.013
Keywords: Editorial; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
Times cited: 1
DOI: 10.1016/j.ultramic.2013.07.013
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“Tomographic spectroscopic imaging, an experimental proof of concept”. van den Broek W, Verbeeck J, Schryvers D, de Backer S, Scheunders P, Ultramicroscopy 109, 296 (2009). http://doi.org/10.1016/j.ultramic.2008.11.022
Abstract: Recording the electron energy loss spectroscopy data cube with a series of energy filtered images is a dose inefficient process because the energy slit blocks most of the electrons. When recording the data cube by scanning an electron probe over the sample, perfect dose efficiency is attained; but due to the low current in nanoprobes, this often is slower, with a smaller field of view. In W. Van den Broek et al. [Ultramicroscopy, 106 (2006) 269], we proposed a new method to record the data cube, which is more dose efficient than an energy filtered series. It produces a set of projections of the data cube and then tomographically reconstructs it. In this article, we demonstrate these projections in practice, we present a simple geometrical model that allows for quantification of the projection angles and we present the first successful experimental reconstruction, all on a standard post-column instrument.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 1
DOI: 10.1016/j.ultramic.2008.11.022
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“Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2”. Ozcan M, Ozen S, Yagmurcukardes M, Sahin H, Journal Of Magnetism And Magnetic Materials 493, 165668 (2020). http://doi.org/10.1016/J.JMMM.2019.165668
Abstract: Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 1
DOI: 10.1016/J.JMMM.2019.165668
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“Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins”. Vanmeert M, Razzokov J, Mirza MU, Weeks SD, Schepers G, Bogaerts A, Rozenski J, Froeyen M, Herdewijn P, Pinheiro VB, Lescrinier E, Nucleic acids research 47, 7130 (2019). http://doi.org/10.1093/nar/gkz551
Abstract: Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 10.162
Times cited: 1
DOI: 10.1093/nar/gkz551
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“In-situ HREM irradiation study of point defect clustering in strained GexSi1-x/(001)Si heterostructure”. Fedina L, Lebedev OI, Van Tendeloo G, van Landuyt J, Conference series of the Institute of Physics 157, 55 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 1
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“Morphology and defects in shallow trench isolation structures”. Stuer C, van Landuyt J, Bender H, Rooyackers R, Badenes G, Conference series of the Institute of Physics 164, 443 (1999)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 1
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“Wave fronts and packets in 1D models of different meta-materials : graphene, left-handed media and transmission line”. Matulis A, Zarenia M, Peeters FM, Physica status solidi: B: basic research 252, 2330 (2015). http://doi.org/10.1002/pssb.201552023
Abstract: A comparative study is made of the propagation of wave packets and fronts in three different meta-media, i.e. graphene, left-handed media (LHM) and transmission lines, using one-dimensional models. It is shown that a potential step in graphene influences only the frequency of the electronic wave, i.e., the particular spectrum branch (electron or hole) to which the wave belongs to, while the envelop function (the wave front or packet form) remains unchanged. Although the model for a vacuum and LHM interface is similar to that of the potential step in graphene, the solutions are quite different due to differences in the chirality of the waves. Comparing the propagation of wave fronts and packets in a standard transmission line and its meta-analog we demonstrate that the propagating packets in the meta-line are much more deformed as compared to the standard one, including broadening, asymmetry and even the appearance of fast moving precursors. This influence is seen not only in the case of packets with steep fronts but in soft Gaussian packets as well.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 1
DOI: 10.1002/pssb.201552023
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“Rigid-plane phonons in layered crystals”. Michel KH, Verberck B, Physica status solidi: B: basic research 249, 2604 (2012). http://doi.org/10.1002/pssb.201200119
Abstract: The determination of the layer number ${\cal N}$ in nanoscale thin layered crystals is a challenging problem of technological relevance. In addition to innovative experimental techniques, a thorough knowledge of the underlying lattice dynamics is required. Starting from phenomenological atomic interaction potentials we have carried out an analytical study of the low-frequency optical phonon dispersions in layered crystals. At the gamma point of the two-dimensional Brillouin zone the optical phonon frequencies correspond to rigid-plane shearing and compression modes. We have investigated graphene multilayers (GML) and hexagonal boron-nitride multilayers (BNML). The frequencies show a characteristic dependence on ${\cal N}$. The results which are represented in the form of fan diagrams are very similar for both materials. Due to charge neutrality within layers Coulomb forces play no role, only van der Waals forces between nearest neighbor layers are relevant. The theoretical results agree with recent low-frequency Raman results on rigid-layer modes [Tan et al., Nature Mater. 11, 294 (2012)] in GML and double-resonant Raman scattering data on rigid-layer compression modes [Herziger et al., Phys. Rev. B 85, 235447 (2012)] in GML. (C) 2012 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 1
DOI: 10.1002/pssb.201200119
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“Angular momentum transitions and magnetic evaporation in off-center D- centers in quantum well”. Riva C, Schweigert VA, Peeters FM, Physica status solidi: B: basic research 210, 599 (1998). http://doi.org/10.1002/(SICI)1521-3951(199812)210:2<599::AID-PSSB599>3.0.CO;2-M
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 1
DOI: 10.1002/(SICI)1521-3951(199812)210:2<599::AID-PSSB599>3.0.CO;2-M
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“Coherent nonlinear optical response of excitons and biexcitons in quantum dots coupled to phonons”. Krugel A, Axt VM, Kuhn T, Vagov A, Peeters FM, Physica status solidi B –, basic solid state physics 243, 2241 (2006). http://doi.org/10.1002/pssb.200668034
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 1
DOI: 10.1002/pssb.200668034
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“Magnetic field dependence of the properties of excitons confined in a quantum disk”. Janssens KL, Peeters FM, Schweigert VA, Physica status solidi: B: basic research 224, 763 (2001). http://doi.org/10.1002/(SICI)1521-3951(200104)224:3<763::AID-PSSB763>3.0.CO;2-9
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 1
DOI: 10.1002/(SICI)1521-3951(200104)224:3<763::AID-PSSB763>3.0.CO;2-9
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“Relation between microstructure and 2DEG properties of AlGaN/GaN structures”. van Daele B, Van Tendeloo G, Germain M, Leys M, Bougrioua Z, Moerman I, Physica status solidi: B: basic research 234, 830 (2002). http://doi.org/10.1002/1521-3951(200212)234:3<830::AID-PSSB830>3.0.CO;2-O
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.674
Times cited: 1
DOI: 10.1002/1521-3951(200212)234:3<830::AID-PSSB830>3.0.CO;2-O
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“Effects of confining interaction in meso-superconductors”. Shanenko AA, Ivanov VA, Physics letters : A 322, 384 (2004). http://doi.org/10.1016/j.physleta.2004.01.042
Abstract: This Letter presents a generalized Ginzburg-Landau equation for the superconducting order parameter which includes the terms resulting from the confining interaction associated with the specimen boundary. While the original Ginzburg-Landau theory had been developed for a bulk superconductor, this generalization is meant for study of a meso-superconductor. (C) 2004 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.772
Times cited: 1
DOI: 10.1016/j.physleta.2004.01.042
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“Direct and indirect effect of irrigation water availability on crop revenue in northwest Ethiopia : a structural equation model”. Chekol Zewdie M, Van Passel S, Cools J, Tenessa DB, Ayele ZA, Tsegaye EA, Minale AS, Nyssen J, Agricultural Water Management 220, 27 (2019). http://doi.org/10.1016/J.AGWAT.2019.04.013
Abstract: Development of a clear understanding of the relationship between the availability of dam-driven irrigation water and crop revenue is important in poverty reduction and food security process. As a result, large research efforts are devoted to understanding the relationship between the availability of irrigation water and crop revenue. However, earlier studies do have several limitations. For example, without considering its indirect effect, prior studies focused solely on the direct effect of availability of irrigation water on crop revue. In this study, using a structural equation model analysis, the direct and indirect effect of availability of dam-driven irrigation water on crop revenue is decomposed and quantified specifically for the Koga irrigation scheme, located in the Mecha district of Amhara region in Ethiopia. A primary data set was collected from a randomly selected sample of 450 households in the Koga irrigation scheme. More than half of the households (254) are supported by the Koga Dam irrigation water during the dry season, and the other 196 households depended only on rainfall. The results of the study showed that, in addition to its direct effect, the availability of irrigation water indirectly affected crop revenue through receptivity of the farmers to use modern farm inputs. Around 27 percent of the total effect of dam-driven irrigation water on crop revenue was mediated by farmers’ receptivity to use yield-enhancing modern farm inputs. The results of this study suggested that the availability of irrigation water is essential to improve both crop revenue and receptivity of the farmers to use modern farm inputs. This finding also drives a strategic framework that the receptivity of the farmers to use modern farm inputs is crucial for utilizing the positive effects of irrigation water availability on crop revenue.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 2.848
Times cited: 1
DOI: 10.1016/J.AGWAT.2019.04.013
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“Quantum canonical ensemble : a projection operator approach”. Magnus W, Lemmens L, Brosens F, Physica: A : theoretical and statistical physics 482, 1 (2017). http://doi.org/10.1016/J.PHYSA.2017.04.069
Abstract: Knowing the exact number of particles N, and taking this knowledge into account, the quantum canonical ensemble imposes a constraint on the occupation number operators. The constraint particularly hampers the systematic calculation of the partition function and any relevant thermodynamic expectation value for arbitrary but fixed N. On the other hand, fixing only the average number of particles, one may remove the above constraint and simply factorize the traces in Fock space into traces over single-particle states. As is well known, that would be the strategy of the grand-canonical ensemble which, however, comes with an additional Lagrange multiplier to impose the average number of particles. The appearance of this multiplier can be avoided by invoking a projection operator that enables a constraint-free computation of the partition function and its derived quantities in the canonical ensemble, at the price of an angular or contour integration. Introduced in the recent past to handle various issues related to particle-number projected statistics, the projection operator approach proves beneficial to a wide variety of problems in condensed matter physics for which the canonical ensemble offers a natural and appropriate environment. In this light, we present a systematic treatment of the canonical ensemble that embeds the projection operator into the formalism of second quantization while explicitly fixing N, the very number of particles rather than the average. Being applicable to both bosonic and fermionic systems in arbitrary dimensions, transparent integral representations are provided for the partition function Z(N) and the Helmholtz free energy F-N as well as for two- and four-point correlation functions. The chemical potential is not a Lagrange multiplier regulating the average particle number but can be extracted from FN+1 – F-N, as illustrated for a two-dimensional fermion gas. (C) 2017 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Impact Factor: 2.243
Times cited: 1
DOI: 10.1016/J.PHYSA.2017.04.069
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“Occupation numbers in a quantum canonical ensemble : a projection operator approach”. Magnus W, Brosens F, Physica: A : theoretical and statistical physics 518, 253 (2019). http://doi.org/10.1016/J.PHYSA.2018.11.056
Abstract: Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that involve fixed particle numbers, the projector formalism was extended to grant access as well to quantum-statistical averages in condensed matter physics, such as particle densities and correlation functions. In this light, the occupation numbers of the subsequent single-particle energy eigenstates are key quantities to be examined. The goal of this paper is (1) to provide a sound extension of the projector formalism directly addressing the occupation numbers as well as the chemical potential, and (2) to demonstrate how the emerging problems related to numerical instability for fermions can be resolved to obtain the canonical statistical quantities for both fermions and bosons. (C) 2018 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Impact Factor: 2.243
Times cited: 1
DOI: 10.1016/J.PHYSA.2018.11.056
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“Vortex states in axially symmetric superconductors in applied magnetic field”. Ludu A, Milošević, MV, Peeters FM, Sn –, 0378-4754 82, 1258 (2012). http://doi.org/10.1016/j.matcom.2012.02.001
Abstract: We solve analytically the linearized Ginzburg-Landau (GL) equation in the presence of an uniform magnetic field with cylindrical boundary conditions. The solution of the non-linear GL equation is provided as an expansion in the basis of linearized solutions. We present examples of the resulting vortex structure for a solid and perforated superconducting cylinder. (C) 2012 IMACS. Published by Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.218
Times cited: 1
DOI: 10.1016/j.matcom.2012.02.001
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“Strong-coupling limit for one-dimensional polarons in a finite box”. Vansant P, Smondyrev MA, Peeters FM, Devreese JT, Zeitschrift für Physik: B: condensed matter and quanta 99, 345 (1996). http://doi.org/10.1007/s002570050047
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Times cited: 1
DOI: 10.1007/s002570050047
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“Free energy and structural phase transitions in mixed crystals: a microscopic derivation”. Theuns T, Michel KH, Zeitschrift für Physik: B 86, 125 (1992). http://doi.org/10.1007/BF01323556
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 1
DOI: 10.1007/BF01323556
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“Innovative market-based policy instruments for waste management : a case study on shredder residues in Belgium”. Dubois M, Hoogmartens R, Van Passel S, Van Acker K, Vanderreydt I, Waste Management &, Research 33, 886 (2015). http://doi.org/10.1177/0734242X15600053
Abstract: In an increasingly complex waste market, market-based policy instruments, such as disposal taxes, can give incentives for sustainable progress while leaving flexibility for innovation. However, implementation of disposal taxes is often criticised by domestic waste handlers that fear to be outcompeted by competitors in other countries. The article discusses three innovative market-based instruments that limit the impact on international competitiveness: Tradable recycling credits, refunded disposal taxes and differentiated disposal taxes. All three instruments have already been implemented for distinct environmental policies in Europe. In order to illustrate how these instruments can be used for waste policy, the literature review is complemented with a case study on shredder residues from metal-containing waste streams in Belgium. The analysis shows that a conventional disposal tax remains the most efficient, simple and transparent instrument. However, if international competition is a significant issue or if political support is weak, refunded and differentiated disposal taxes can have an added value as second-best instruments. Tradable recycling credits are not an appropriate instrument for use in small waste markets with market power. In addition, refunded taxes create similar incentives, but induce lower transactions costs.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 1.803
Times cited: 1
DOI: 10.1177/0734242X15600053
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“Modeling of edge scattering in graphene interconnects”. Contino A, Ciofi I, Wu X, Asselberghs I, Celano U, Wilson CJ, Tokei Z, Groeseneken G, Sorée B, IEEE electron device letters 39, 1085 (2018). http://doi.org/10.1109/LED.2018.2833633
Abstract: Graphene interconnects are being considered as a promising candidate for beyond CMOS applications, thanks to the intrinsic higher carrier mobility, lower aspect ratio and better reliability with respect to conventional Cu damascene interconnects. However, similarly to Cu, line edge roughness can seriously affect graphene resistance, something which must be taken into account when evaluating the related performance benefits. In this letter, we present a model for assessing the impact of edge scattering on the resistance of graphene interconnects. Our model allows the evaluation of the total mean free path in graphene lines as a function of graphene width, diffusive scattering probability and edge roughness standard deviation and autocorrelation length. We compare our model with other models from literature by benchmarking them using the same set of experimental data. We show that, as opposed to the considered models from literature, our model is capable to describe the mobility drop with scaling caused by significantly rough edges.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.048
Times cited: 1
DOI: 10.1109/LED.2018.2833633
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“Functionalization of single-layer TaS₂, and formation of ultrathin Janus structures”. Kahraman Z, Yagmurcukardes M, Sahin H, Journal Of Materials Research 35, 1397 (2020). http://doi.org/10.1557/JMR.2020.64
Abstract: Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 1
DOI: 10.1557/JMR.2020.64
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“3D characterization of the structural transformation undergone by Cu@Ag core-shell nanoparticles following CO₂, reduction reaction”. Arenas Esteban D, Pacquets L, Choukroun D, Hoekx S, Kadu AA, Schalck J, Daems N, Breugelmans T, Bals S, Chemistry of materials 35, 6682 (2023). http://doi.org/10.1021/ACS.CHEMMATER.3C00649
Abstract: The increasing use of metallic nanoparticles (NPs) is significantly advancing the field of electrocatalysis. In particular, Cu/Ag bimetallic interfaces are widely used to enhance the electrochemical CO2 reduction reaction (eCO(2)RR) toward CO and, more recently, C-2 products. However, drastic changes in the product distribution and performance when Cu@Ag core-shell configurations are used can often be observed under electrochemical reaction conditions, especially during the first few minutes of the reaction. Possible structural changes that generate these observations remain underexplored; therefore, the structure-property relationship is hardly understood. In this study, we use electron tomography to investigate the structural transformation mechanism of Cu@Ag core-shells NPs during the critical first minutes of the eCO(2)RR. In this manner, we found that the crystallinity of the Cu seed determines whether the formation of a complete and homogeneous Ag shell is possible. Moreover, by tracking the particles' transformations, we conclude that modifications of the Cu-Ag interface and Cu2O enrichment at the surface of the NPs are key factors contributing to the product generation changes. These insights provide a better understanding of how bimetallic core-shell NPs transform under electrochemical conditions.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Impact Factor: 8.6
Times cited: 1
DOI: 10.1021/ACS.CHEMMATER.3C00649
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“Reply to Comment on “Frustrated octahedral tilting distortion in the incommensurately modulated Li3xNd2/3-xTiO3 perovskites””. Abakumov AM, Erni R, Tsirlin AA, Chemistry of materials 26, 1288 (2014). http://doi.org/10.1021/cm500005d
Keywords: Editorial; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 1
DOI: 10.1021/cm500005d
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“Towards a more direct policy feedback in circular economy monitoring via a societal needs perspective”. Alaerts L, Van Acker K, Rousseau S, De Jaeger S, Moraga G, Dewulf J, De Meester S, Van Passel S, Compernolle T, Bachus K, Vrancken K, Eyckmans J, Resources, conservation and recycling 149, 363 (2019). http://doi.org/10.1016/J.RESCONREC.2019.06.004
Abstract: The increasing focus on circular economy at the level of governments and policy requires the development of appropriate indicators to effectively monitor the progress towards the circular economy. Currently two very different types of indicator areas are under development: (i) monitoring frameworks based on macro indicators that summarize the progress at (supra)national level, and (ii) micro indicators tailored towards assessing circularity at the level of products. It is not possible to obtain sufficiently direct feedback about the impact of policy interventions by either macro or micro indicators alone. In this paper, a conceptual approach is developed that aims to bridge the gap between the micro and macro level with meso level indicators, and thus ultimately deliver more direct feedback for policymakers, via the insertion of an extra level of meso indicators in between the macro and the micro level. These indicators have been extracted from a dedicated workshop that involved policy, sector and societal stakeholders. The aim of these indicators is to report on progress towards circular economy objectives based on the fulfillment of societal needs. In this way the consumption perspective is given a central position, and the role of circular business models is acknowledged. Following the development of the concept, the next steps towards tailored, flexible and agile monitoring frameworks for circular economy at (supra)national and regional level are outlined. The paper concludes with an illustrative example of the framework applied to the mobility system.
Keywords: A1 Journal article; Economics; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 3.313
Times cited: 1
DOI: 10.1016/J.RESCONREC.2019.06.004
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“Nanofilms as effectively multiband superconductors: Intraband-pairing approximation and Ginzburg-Landau theory”. Shanenko AA, Vagov A, Peeters FM, Aguiar JA, Physica: B : condensed matter 455, 3 (2014). http://doi.org/10.1016/j.physb.2014.06.032
Abstract: It is well-known that the Ginzburg-Landau (GL) theory is a reliable and powerful theoretical tool to investigate the magnetic response of a superconducting state. However, in its standard form, this approach is not applicable to atomically uniform nano-thin superconducting films which are effective multiband superconductors. Here we discuss a relevant generalization of the GL theory, focusing on the underlying intraband-pairing approximation. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 1
DOI: 10.1016/j.physb.2014.06.032
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