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Author Launois, P.; Chorro, M.; Verberck, B.; Albouy, P.-A.; Rouzière, S.; Colson, D.; Forget, A.; Noé, L.; Kataura, H.; Monthioux, M.; Cambedouzou, J.
  Title Transformation of C70 peapods into double walled carbon nanotubes Type A1 Journal article
  Year 2010 Publication Carbon Abbreviated Journal Carbon
  Volume 48 Issue 1 Pages 89-98
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract X-ray diffraction studies comparing the transformation of C(60) and C(70) peapods into double walled carbon nanotubes are presented. The structures of the as-formed DWCNTs are strikingly similar, showing that they are not dependent on the nature of the fullerene precursor. High temperature X-ray diffraction measurements of C(70) peapods below the coalescence temperature show that confined C(70) molecules in large tubes undergo an orientational. transition to free rotations. Fast re-orientations of C(70) molecules allow cyclo-addition between adjacent fullerenes to form, in good agreement with the mechanism of coalescence proposed in the literature for C(60) molecules. (C) 2009 Elsevier Ltd. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Oxford Editor
  Language Wos 000272018800012 Publication Date 2009-08-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.337 Times cited (up) 27 Open Access
  Notes ; ; Approved Most recent IF: 6.337; 2010 IF: 4.896
  Call Number UA @ lucian @ c:irua:94389 Serial 3696
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Author Nowak, M.P.; Szafran, B.; Peeters, F.M.; Partoens, B.; Pasek, W.J.
  Title Tuning of the spin-orbit interaction in a quantum dot by an in-plane magnetic field Type A1 Journal article
  Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 83 Issue 24 Pages 245324-245324,12
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using an exact-diagonalization approach we show that one- and two-electron InAs quantum dots exhibit an avoided crossing in the energy spectra that is induced by the spin-orbit coupling in the presence of an in-plane external magnetic field. The width of the avoided crossings depends strongly on the orientation of the magnetic field, which reveals the intrinsic anisotropy of the spin-orbit-coupling interactions. We find that for specific orientations of the magnetic field avoided crossings vanish. A value of this orientation can be used to extract the ratio of the strength of Rashba and Dresselhaus interactions. The spin-orbit anisotropy effects for various geometries and orientations of the confinement potential are discussed. Our analysis explains the physics behind the recent measurements performed on a gated self-assembled quantum dot [ S. Takahashi et al. Phys. Rev. Lett. 104 246801 (2010)].
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000292254000005 Publication Date 2011-06-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 27 Open Access
  Notes ; The authors thank S. Takahashi for helpful discussions. This work was supported by the “Krakow Interdisciplinary PhD Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme co-financed by the EU European Regional Development Fund, the Project No. N N202103938 supported by the Ministry of Science an Higher Education (MNiSW) for 2010-2013, and the Belgian Science Policy (IAP). W. J. P. has been partially supported by the EU Human Capital Operation Program, Polish Project No. POKL.04.0101-00-434/08-00. Calculations were performed in ACK-CYFRONET-AGH on the RackServer Zeus. ; Approved Most recent IF: 3.836; 2011 IF: 3.691
  Call Number UA @ lucian @ c:irua:90923 Serial 3755
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Author Drozhzhin, O.A.; Sumanov, V.D.; Karakulina, O.M.; Abakumov, A.M.; Hadermann, J.; Baranov, A.N.; Stevenson, K.J.; Antipov, E.V.
  Title Switching between solid solution and two-phase regimes in the Li1-xFe1-yMnyPO4 cathode materials during lithium (de)insertion: combined PITT, in situ XRPD and electron diffraction tomography study Type A1 Journal article
  Year 2016 Publication Electrochimica acta Abbreviated Journal Electrochim Acta
  Volume 191 Issue 191 Pages 149-157
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The electrochemical properties and phase transformations during (de)insertion of Li+ in LiFePO4, LiFe0.9Mn0.1PO4 and LiFe0.5Mn0.5PO4 are studied by means of galvanostatic cycling, potential intermittent titration technique (PITT) and in situ X-ray powder diffraction. Different modes of switching between the solid solution and two-phase regimes are revealed which are influenced by the Mn content in Li1-xFe1-yMnyPO4. Additionally, an increase in electrochemical capacity with the Mn content is observed at high rates of galvanostatic cycling (10C, 20C), which is in good agreement with the numerically estimated contribution of the solid solution mechanism determined from PITT data. The observed asymmetric behavior of the phase transformations in Li1-xFe0.5Mn0.5PO4 during charge and discharge is discussed. For the first time, the crystal structures of electrochemically deintercalated Li1-xFe0.5Mn0.5PO4 with different Li content – LiFe0.5Mn0.5PO4, Li0.5Fe0.5Mn0.5PO4 and Li0.1Fe0.5Mn0.5PO4 – are refined, including the occupancy factors of the Li position. This refinement is done using electron diffraction tomography data. The crystallographic analyses of Li1-xFe0.5Mn0.5PO4 reveal that at x = 0.5 and 0.9 the structure retains the Pnma symmetry and the main motif of the pristine x = 0 structure without noticeable short range order effects.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000371143200018 Publication Date 2016-01-13
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0013-4686 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.798 Times cited (up) 27 Open Access
  Notes This work was supported by the Russian Foundation of Basic Research (grants No. 14-29-04064 and 14-03-31473), Skolkovo Institute of Science and Technology, and the Lomonosov Moscow State University Program of Development. J. Hadermann, O. M. Karakulina and A. M. Abakumov acknowl- edge support from FWO under grant G040116N. Approved Most recent IF: 4.798
  Call Number c:irua:131911 Serial 4032
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Author Ilin, A.; Martyshov, M.; Forsh, E.; Forsh, P.; Rumyantseva, M.; Abakumov, A.; Gaskov, A.; Kashkarov, P.
  Title UV effect on NO2 sensing properties of nanocrystalline In2O3 Type A1 Journal article
  Year 2016 Publication Sensors and actuators : B : chemical Abbreviated Journal Sensor Actuat B-Chem
  Volume 231 Issue 231 Pages 491-496
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Nanocrystalline indium oxide films with extremely small grains in range of 7-40 nm are prepared by sol-gel method. The influence of grain size on the sensitivity of indium oxide to nitrogen dioxide in low concentration at room temperature is investigated under the UV illumination and without illumination. The sensitivity increases with the decrease of grain sizes when In2O3 is illuminated while in the dark In2O3 with intermediate grain size exhibits the highest response. An explanation of the different behavior of the In2O3 with different grain size sensitivity to NO2 under illumination and in the dark is proposed. We demonstrate that pulsed illumination may be used for NO2 detection at room temperature that significantly reduces the power consumption of sensor. (C) 2016 Elsevier B.V. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lausanne Editor
  Language Wos 000374330900055 Publication Date 2016-03-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0925-4005 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.401 Times cited (up) 27 Open Access
  Notes Approved Most recent IF: 5.401
  Call Number UA @ lucian @ c:irua:133630 Serial 4273
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Author van der Stam, W.; Gradmann, S.; Altantzis, T.; Ke, X.; Baldus, M.; Bals, S.; de Mello Donega, C.
  Title Shape Control of Colloidal Cu2-x S Polyhedral Nanocrystals by Tuning the Nucleation Rates Type A1 Journal article
  Year 2016 Publication Chemistry of materials Abbreviated Journal Chem Mater
  Volume 28 Issue 28 Pages 6705-6715
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Synthesis protocols for colloidal nanocrystals (NCs) with narrow size and shape distributions are of particular interest for the successful implementation of these nanocrystals into devices. Moreover, the preparation of NCs with well-defined crystal phases is of key importance. In this work, we show that Sn(IV)-thiolate complexes formed in situ strongly influence the nucleation and growth rates of colloidal Cu2-x S polyhedral NCs, thereby dictating their final size, shape, and crystal structure. This allowed us to successfully synthesize hexagonal bifrustums and hexagonal bipyramid NCs with low-chalcocite crystal structure, and hexagonal nanoplatelets with various thicknesses and aspect ratios with the djurleite crystal structure, by solely varying the concentration of Sn(IV)-additives (namely, SnBr4) in the reaction medium. Solution and solid-state 119Sn NMR measurements show that SnBr4 is converted in situ to Sn(IV)-thiolate complexes, which increase the Cu2-x S nucleation barrier without affecting the precursor conversion rates. This influences both the nucleation and growth rates in a concentration-dependent fashion and leads to a better separation between nucleation and growth. Our approach of tuning the nucleation and growth rates with in situ-generated Sn-thiolate complexes might have a more general impact due to the availability of various metal-thiolate complexes, possibly resulting in polyhedral NCs of a wide variety of metal-sulfide compositions.
  Address Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University , P.O. Box 80000, 3508 TA Utrecht, The Netherlands
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language English Wos 000384399000037 Publication Date 2016-09-02
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited (up) 27 Open Access OpenAccess
  Notes W.v.d.S. and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under grant number ECHO.712.012.001. M.B. also gratefully acknowledges NWO for funding the NMR infrastructure (Middle Groot program, grant number 700.58.102). S.B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 9.466
  Call Number EMAT @ emat @ c:irua:135928 Serial 4285
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Author Zhang, L.; Fernández Becerra, V.; Covaci, L.; Milošević, M.V.
  Title Electronic properties of emergent topological defects in chiral p-wave superconductivity Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 94 Issue 94 Pages 024520
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Chiral p-wave superconductors in applied magnetic field can exhibit more complex topological defects than just conventional superconducting vortices, due to the two-component order parameter (OP) and the broken time-reversal symmetry. We investigate the electronic properties of those exotic states, some of which contain clusters of one-component vortices in chiral components of the OP and/or exhibit skyrmionic character in the relative OP space, all obtained as a self-consistent solution of the microscopic Bogoliubov-de Gennes equations. We reveal the link between the local density of states (LDOS) of the novel topological states and the behavior of the chiral domain wall between the OP components, enabling direct identification of those states in scanning tunneling microscopy. For example, a skyrmion always contains a closed chiral domain wall, which is found to be mapped exactly by zero-bias peaks in LDOS. Moreover, the LDOS exhibits electron-hole asymmetry, which is different from the LDOS of conventional vortex states with same vorticity. Finally, we present the magnetic field and temperature dependence of the properties of a skyrmion, indicating that this topological defect can be surprisingly large in size, and can be pinned by an artificially indented nonsuperconducting closed path in the sample. These features are expected to facilitate the experimental observation of skyrmionic states, thereby enabling experimental verification of chirality in emerging superconducting materials.
  Address
  Corporate Author Thesis
  Publisher American Physical Society Place of Publication New York, N.Y Editor
  Language Wos 000381479500002 Publication Date 2016-07-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9969 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 27 Open Access
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO). ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:135742 Serial 4303
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Author Folens, K.; Leus, K.; Nicomel, N.R.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Du Laing, G.; Van Der Voort, P.
  Title Fe3O4@MIL-101-A selective and regenerable adsorbent for the removal of as species from water Type A1 Journal article
  Year 2016 Publication European journal of inorganic chemistry Abbreviated Journal Eur J Inorg Chem
  Volume 2016 Issue 2016 Pages 4395-4401
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The chromium-based metal organic framework MIL-101(Cr) served as a host for the in situ synthesis of Fe3O4 nano particles. This hybrid nanomaterial was tested as an adsorbent for arsenite and arsenate species in groundwater and surface water and showed excellent affinity towards As-III and As-V species. The adsorption capacities of 121.5 and 80.0 mg g(-1) for arsenite and arsenate species, respectively, are unprecedented. The presence of Ca2+, Mg2+, and phosphate ions and natural organic matter does not affect the removal efficiency or the selectivity. The structural integrity of the hybrid nanomaterial was maintained during the adsorption process and even after desorption through phosphate elution. Additionally, no significant leaching of Cr or Fe species was observed.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Weinheim Editor
  Language Wos 000386166900019 Publication Date 2016-04-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1434-1948 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.444 Times cited (up) 27 Open Access
  Notes Approved Most recent IF: 2.444
  Call Number UA @ lucian @ c:irua:139220 Serial 4442
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Author Verduyckt, J.; Van Hoof, M.; De Schouwer, F.; Wolberg, M.; Kurttepeli, M.; Eloy, P.; Gaigneaux, E.M.; Bals, S.; Kirschhock, C.E.A.; De Vos, D.E.
  Title PdPb-catalyzed decarboxylation of proline to pyrrolidine : highly selective formation of a biobased amine in water Type A1 Journal article
  Year 2016 Publication ACS catalysis Abbreviated Journal Acs Catal
  Volume 6 Issue 6 Pages 7303-7310
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Amino acids have huge potential as platform chemicals in the biobased industry. Pd-catalyzed decarboxylation is a very promising route for the valorization of these natural compounds derived from protein waste or fermentation. We report that the highly abundant and nonessential amino acid L-proline is very reactive in the Pd-catalyzed decarboxylation. Full conversions are obtained with Pd/C and different Pd/MeOx catalysts; this allowed the identification of the different side reactions and the mapping of the reaction network. Due to the high reactivity of pyrrolidine, the selectivity for pyrrolidine was initially low. By carefully modifying Pd/ZrO2 with Pb in a controlled manner-via two incipient wetness impregnation steps-the selectivity increased remarkably. Finally, a thorough investigation of the reaction parameters resulted in an increased activity of this modified catalyst and an even further enhanced selectivity under a low H-2 pressure of 4 bar at 235 degrees C in water. This results in a very selective and sustainable production route for the highly interesting pyrrolidine.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000387306100005 Publication Date 2016-09-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 10.614 Times cited (up) 27 Open Access OpenAccess
  Notes ; J.V. and F.D.S. thank Fonds Wetenschappelijk Onderzoek (FWO) and Agency for Innovation by Science and Technology (IWT) for doctoral fellowships. D.D.V. acknowledges IWT and FWO for research project funding. D.D.V. and C.E.A.K. acknowledge the Flemish government for long-term structural funding through Methusalem. D.D.V. and S.B. acknowledge Belspo (IAP-PAI 7/05) for financial support. S.B. is grateful for funding by the European Research Council (ERC starting grant no. 335078-COLOURATOMS). The authors also thank the Department of Chemistry, University of Cologne, Germany for use of their XRD equipment. Finally, the assistance of Karel Duerinckx, Werner Wouters, Walter Vermandel, Ivo Stassen, Dries Jonckheere, Sabina Accardo and Bart Bueken with 11-1 NMR, pressure reactors, CO chemisorption, N<INF>2</INF> physisorption, SEM, gas phase FTIR and high-throughput XRD, respectively, is very much appreciated. ; ecas_Sara Approved Most recent IF: 10.614
  Call Number UA @ lucian @ c:irua:139171 Serial 4445
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Author Yusupov, M.; Wende, K.; Kupsch, S.; Neyts, E.C.; Reuter, S.; Bogaerts, A.
  Title Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments Type A1 Journal article
  Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
  Volume 7 Issue 7 Pages 5761
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000405746500072 Publication Date 2017-07-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.259 Times cited (up) 27 Open Access OpenAccess
  Notes M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216 N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. S.R. and S.K. acknowledge funding by the BMBF (FKZ: 03Z2DN12). S.R. acknowledges funding by the Ministry of Education, Science and Culture of the State of Mecklenburg-Vorpommern (AU 15001). The authors thank M. Hammer for the support and discussion in the biophysical studies and J. Van der Paal for the interesting discussions. Approved Most recent IF: 4.259
  Call Number PLASMANT @ plasmant @ c:irua:144627 Serial 4630
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Author Ben Dkhil, S.; Pfannmöller, M.; Saba, M.I.; Gaceur, M.; Heidari, H.; Videlot-Ackermann, C.; Margeat, O.; Guerrero, A.; Bisquert, J.; Garcia-Belmonte, G.; Mattoni, A.; Bals, S.; Ackermann, J.
  Title Toward high-temperature stability of PTB7-based bulk heterojunction solar cells : impact of fullerene size and solvent additive Type A1 Journal article
  Year 2017 Publication Laser physics review Abbreviated Journal Adv Energy Mater
  Volume 7 Issue 7 Pages 1601486
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract The use of fullerene as acceptor limits the thermal stability of organic solar cells at high temperatures as their diffusion inside the donor leads to phase separation via Ostwald ripening. Here it is reported that fullerene diffusion is fully suppressed at temperatures up to 140 degrees C in bulk heterojunctions based on the benzodithiophene-based polymer (the poly[[4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b: 4,5-b']dithiophene-2,6-diyl][3-fluoro-2-[(2-ethylhexyl) carbonyl]thieno[3,4-b]thiophenediyl]], (PTB7) in combination with the fullerene derivative [6,6]-phenyl-C71-butyric acid methyl ester (PC70BM). The blend stability is found independently of the presence of diiodooctane (DIO) used to optimize nanostructuration and in contrast to PTB7 blends using the smaller fullerene derivative PC70BM. The unprecedented thermal stability of PTB7: PC70BM layers is addressed to local minima in the mixing enthalpy of the blend forming stable phases that inhibit fullerene diffusion. Importantly, although the nanoscale morphology of DIO processed blends is thermally stable, corresponding devices show strong performance losses under thermal stress. Only by the use of a high temperature annealing step removing residual DIO from the device, remarkably stable high efficiency solar cells with performance losses less than 10% after a continuous annealing at 140 degrees C over 3 days are obtained. These results pave the way toward high temperature stable polymer solar cells using fullerene acceptors.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Place of publication unknown Editor
  Language Wos 000396328500009 Publication Date 2016-11-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1614-6832; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 16.721 Times cited (up) 27 Open Access Not_Open_Access
  Notes ; The authors acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (grant number: F1110019V/ 201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, grant number: 287594). Generalitat Valenciana (ISIC/2012/008 Institute of Nanotechnologies for Clean Energies) is also acknowledged for providing financial support. The authors further acknowledge financial support via ERC Starting Grant Colouratoms (335078). ; Approved Most recent IF: 16.721
  Call Number UA @ lucian @ c:irua:141991UA @ admin @ c:irua:141991 Serial 4697
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Author Bekaert, J.; Bignardi, L.; Aperis, A.; van Abswoude, P.; Mattevi, C.; Gorovikov, S.; Petaccia, L.; Goldoni, A.; Partoens, B.; Oppeneer, P.M.; Peeters, F.M.; Milošević, M.V.; Rudolf, P.; Cepek, C.
  Title Free surfaces recast superconductivity in few-monolayer MgB2 : combined first-principles and ARPES demonstration Type A1 Journal article
  Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
  Volume 7 Issue Pages 14458
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract <script type='text/javascript'>document.write(unpmarked('Two-dimensional materials are known to harbour properties very different from those of their bulk counterparts. Recent years have seen the rise of atomically thin superconductors, with a caveat that superconductivity is strongly depleted unless enhanced by specific substrates, intercalants or adatoms. Surprisingly, the role in superconductivity of electronic states originating from simple free surfaces of two-dimensional materials has remained elusive to date. Here, based on first-principles calculations, anisotropic Eliashberg theory, and angle-resolved photoemission spectroscopy (ARPES), we show that surface states in few-monolayer MgB2 make a major contribution to the superconducting gap spectrum and density of states, clearly distinct from the widely known, bulk-like sigma-and pi-gaps. As a proof of principle, we predict and measure the gap opening on the magnesium-based surface band up to a critical temperature as high as similar to 30 K for merely six monolayers thick MgB2. These findings establish free surfaces as an unavoidable ingredient in understanding and further tailoring of superconductivity in atomically thin materials.'));
  Address
  Corporate Author Thesis
  Publisher Nature Publishing Group Place of Publication London Editor
  Language Wos 000414231000059 Publication Date 2017-10-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.259 Times cited (up) 27 Open Access
  Notes ; This work was supported by TOPBOF-UAntwerp, Research Foundation Flanders (FWO), the Foundation for Fundamental Research on Matter (FOM)-part of the Netherlands Organisation for Scientific Research, the Swedish Research Council (VR) and the Rontgen-Angstrom Cluster. P.v.A. acknowledges an Ubbo Emmius fellowship for his PhD studies. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation Flanders (FWO) and the Flemish Government – department EWI. Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). We thank D. Lonza for technical assistance in the experimental part. ; Approved Most recent IF: 4.259
  Call Number UA @ lucian @ c:irua:147426 Serial 4875
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Author Andelkovic, M.; Covaci, L.; Peeters, F.M.
  Title DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder Type A1 Journal article
  Year 2018 Publication Physical review materials Abbreviated Journal
  Volume 2 Issue 3 Pages 034004
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene.
  Address
  Corporate Author Thesis
  Publisher American Physical Society Place of Publication College Park, Md Editor
  Language Wos 000427822700002 Publication Date 2018-03-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited (up) 27 Open Access
  Notes ; We acknowledge financial support from the graphene FLAG-ERA project TRANS2DTMD. ; Approved Most recent IF: NA
  Call Number UA @ lucian @ c:irua:150838UA @ admin @ c:irua:150838 Serial 4964
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Author Cherigui, E.A.M.; Şentosun, K.; Mamme, M.H.; Lukaczynska, M.; Terryn, H.; Bals, S.; Ustarroz, J.
  Title On the control and effect of water content during the electrodeposition of Ni nanostructures from deep eutectic solvents Type A1 Journal article
  Year 2018 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 122 Issue 122 Pages 23129-23142
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract The electrodeposition of nickel nanostructures on glassy carbon was investigated in 1:2 choline chloride urea deep eutectic solvent (DES) containing different amounts of water. By combining electrochemical techniques, with ex situ field emission scanning electron microscopy, high-angle annular dark field scanning transmission electron microscopy, and energy-dispersive X-ray spectroscopy, the effect of water content on the electrochemical processes occurring during nickel deposition was better understood. At highly negative potentials and depending on water content, Ni growth is halted due to water splitting and formation of a mixed layer of Ni/NiOx(OH)(2(1-x)(ads)). Moreover, under certain conditions, the DES components can also be (electro)chemically reduced at the electrode surface, blocking further three-dimensional growth of the Ni NPs. Hence, a two-dimensional crystalline Ni-containing network can be formed in the interparticle region.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000447471700038 Publication Date 2018-09-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.536 Times cited (up) 27 Open Access OpenAccess
  Notes ; E.A.M.C. and M.H.M. acknowledge funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, research project G019014N). S.B. acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). Finally, J.U. acknowledges funding from the Fonds Wetenschappelijk Onderzoek in Flanders (FWO, postdoctoral grant 12I7816N). ; ecas_sara Approved Most recent IF: 4.536
  Call Number UA @ lucian @ c:irua:154731 Serial 5121
Permanent link to this record
 

 
Author Yagmurcukardes, M.; Ozen, S.; Iyikanat, F.; Peeters, F.M.; Sahin, H.
  Title Raman fingerprint of stacking order in HfS2-Ca(OH)(2) heterobilayer Type A1 Journal article
  Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 99 Issue 20 Pages 205405
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using density functional theory-based first-principles calculations, we investigate the stacking order dependence of the electronic and vibrational properties of HfS2-Ca(OH)(2) heterobilayer structures. It is shown that while the different stacking types exhibit similar electronic and optical properties, they are distinguishable from each other in terms of their vibrational properties. Our findings on the vibrational properties are the following: (i) from the interlayer shear (SM) and layer breathing (LBM) modes we are able to deduce the AB' stacking order, (ii) in addition, the AB' stacking type can also be identified via the phonon softening of E-g(I) and A(g)(III) modes which harden in the other two stacking types, and (iii) importantly, the ultrahigh frequency regime possesses distinctive properties from which we can distinguish between all stacking types. Moreover, the differences in optical and vibrational properties of various stacking types are driven by two physical effects, induced biaxial strain on the layers and the layer-layer interaction. Our results reveal that with both the phonon frequencies and corresponding activities, the Raman spectrum possesses distinctive properties for monitoring the stacking type in novel vertical heterostructures constructed by alkaline-earth-metal hydroxides.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000467387800010 Publication Date 2019-05-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 27 Open Access
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the Project No. 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 3.836
  Call Number UA @ admin @ c:irua:160334 Serial 5226
Permanent link to this record
 

 
Author Terzano, R.; Alfeld, M.; Janssens, K.; Vekemans, B.; Schoonjans, T.; Vincze, L.; Tomasi, N.; Pinton, R.; Cesco, S.
  Title Spatially resolved (semi)quantitative determination of iron (Fe) in plants by means of synchrotron micro X-ray fluorescence Type A1 Journal article
  Year 2013 Publication Analytical and bioanalytical chemistry Abbreviated Journal Anal Bioanal Chem
  Volume 405 Issue 10 Pages 3341-3350
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract Iron (Fe) is an essential element for plant growth and development; hence determining Fe distribution and concentration inside plant organs at the microscopic level is of great relevance to better understand its metabolism and bioavailability through the food chain. Among the available microanalytical techniques, synchrotron mu-XRF methods can provide a powerful and versatile array of analytical tools to study Fe distribution within plant samples. In the last years, the implementation of new algorithms and detection technologies has opened the way to more accurate (semi)quantitative analyses of complex matrices like plant materials. In this paper, for the first time the distribution of Fe within tomato roots has been imaged and quantified by means of confocal mu-XRF and exploiting a recently developed fundamental parameter-based algorithm. With this approach, Fe concentrations ranging from few hundreds of ppb to several hundreds of ppm can be determined at the microscopic level without cutting sections. Furthermore, Fe (semi)quantitative distribution maps were obtained for the first time by using two opposing detectors to collect simultaneously the XRF radiation emerging from both sides of an intact cucumber leaf.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000316338700033 Publication Date 2013-02-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.431 Times cited (up) 27 Open Access
  Notes ; Research was supported by grants from Italian MIUR (FIRB-Programma “Futuro in Ricerca”) and Free University of Bolzano (TN5046 and TN5056). Synchrotron experiments at HASY-LAB were financially supported by the European Community Research Infrastructure Action under the FP6 “Structuring the European Research Area” Program I (Integrating Activity on Synchrotron and Free Electron Laser Science; project: contract RII3-CT-2004-506008). Matthias Alfeld receives a Ph.D. fellowship of the Research Foundation-Flanders (FWO). We thank Karen Rickers-Appel for her scientific and technical support in obtaining the experimental data at Beamline L (HASYLAB, DESY, Hamburg, Germany). ; Approved Most recent IF: 3.431; 2013 IF: 3.578
  Call Number UA @ admin @ c:irua:108261 Serial 5838
Permanent link to this record
 

 
Author Šmit, Ž.; Bulska, E.; Janssens, K.; Bulska, E.; Wagner, B.; Kos, M.; Lazar, I.
  Title Trace element fingerprinting of façon-de-Venise glass Type A1 Journal article
  Year 2005 Publication Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms Abbreviated Journal Nucl Instrum Meth B
  Volume 239 Issue 1/2 Pages 94-99
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000233514700012 Publication Date 2005-08-11
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0168-583x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.109 Times cited (up) 27 Open Access
  Notes Approved Most recent IF: 1.109; 2005 IF: 1.181
  Call Number UA @ admin @ c:irua:56067 Serial 5879
Permanent link to this record
 

 
Author Moretti, M.; Njakou Djomo, S.; Azadi, H.; May, K.; De Vos, K.; Van Passel, S.; Witters, N.
  Title A systematic review of environmental and economic impacts of smart grids Type A1 Journal article
  Year 2017 Publication Renewable & Sustainable Energy Reviews Abbreviated Journal Renew Sust Energ Rev
  Volume 68 Issue 2 Pages 888-898
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
  Abstract Smart grids (SGs) have a central role in the development of the global power sector. Cost-benefit analyses and environmental impact assessments are used to support policy on the deployment of SG systems and technologies. However, the conflicting and widely varying estimates of costs, benefits, greenhouse gas (GHG) emission reduction, and energy savings in literature leave policy makers struggling with how to advise regarding SG deployment. Identifying the causes for the wide variation of individual estimates in the literature is crucial if evaluations are to be used in decision-making. This paper (i) summarizes and compares the methodologies used for economic and environmental evaluation of SGs (ii) identifies the sources of variation in estimates across studies, and (iii) point to gap in research on economic and environmental analyses of SG systems. Seventeen studies (nine articles and eight reports published between 2000 and 2015) addressing the economic costs versus benefits, energy efficiency, and GHG emissions of SGs were systematically searched, located, selected, and reviewed. Their methods and data were subsequently extracted and analysed. The results show that no standardized method currently exists for assessing the economic and environmental impacts of SG systems. The costs varied between 0.03 and 1143 M/yr, while the benefits ranged from 0.04 to 804 M/yr, suggesting that SG systems do not result in cost savings The primary energy savings ranged from 0.03 to 0.95 MJ/kWh, whereas the GHG emission reduction ranged from 10 to 180 gCO2/kWh, depending on the country grid mix and the system boundary of the SG system considered. The findings demonstrate that although SG systems are energy efficient and reduce GHG emissions, investments in SG systems may not yield any benefits. Standardizing some methodologies and assumptions such as discount rates, time horizon and scrutinizing some key input data will result in more consistent estimates of costs and benefits, GHG emission reduction, and energy savings.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000391899400006 Publication Date 2016-03-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1364-0321; 1879-0690 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.05 Times cited (up) 27 Open Access
  Notes ; We would like to thank the editor and the anonymous referees for their helpful suggestions and insightful comments that have significantly improved the paper. This research paper has been implemented within the GREAT (Growing Renewable Energy Applications and Technologies) project funded by the European INTERREG IVB North-Western Europe Programme. Nele Witters was financed by FWO (Research Foundation Flanders). ; Approved Most recent IF: 8.05
  Call Number UA @ admin @ c:irua:139036 Serial 6260
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Author van Winsen, F.; de Mey, Y.; Lauwers, L.; Van Passel, S.; Vancauteren, M.; Wauters, E.
  Title Cognitive mapping : a method to elucidate and present farmers' risk perception Type A1 Journal article
  Year 2013 Publication Agricultural Systems Abbreviated Journal Agr Syst
  Volume 122 Issue Pages 42-52
  Keywords A1 Journal article
  Abstract Assumptions on the perceptions of risks, made in agricultural economics literature, are recognized to be over-simplistic. For example most studies assume that risks are independent and static, while in reality most risks are interlinked and dynamic. We propose an alternative method to identify and present risk perception, closer to the actual comprehension of risk by farmers. Grounded theory is used to investigate the perceptions of risk by farmers while avoiding prior assumptions. Main findings are: (i) farmers have difficulty to rank or score probability and impact of risks in a (semi)quantitative manner; (ii) farmers attach different meanings to risk, when the focus shifts between, uncertain event, probability or value at stake and; (iii) farmers perceive risks as being interrelated. Based on these findings, we propose that farmers' risk perception can be best understood as a network of interrelated notions of uncertain events, their effects and uncertain outcomes. Furthermore, cognitive mapping is suggested to elucidate and present these networks. We test cognitive mapping, exploring dairy farmers' risk perception, and demonstrate the appropriateness of this methodology for capturing the complexity and context of perceived risk. Advantages are: (i) the qualitative approach, (ii) the focus on interrelations and context, (iii) the applicability at farm level, (iv) the farmer-driven rather than researcher-driven perspective, and (v) the elucidation of the polyvalent use of the risk concept. Cognitive maps can be used as a communication tool, a risk management tool, and a tool to stimulate bi-directional learning amongst farmers, policy makers, researchers and extension agents. (C) 2013 Elsevier Ltd. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000326910500005 Publication Date 2013-09-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0308-521x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.571 Times cited (up) 27 Open Access
  Notes ; We would like to acknowledge the Agency for Innovation by Science and Technology of the Flemish Government (IWT) for funding this research. Furthermore we would like to thank the anonymous reviewers for their valuable input. ; Approved Most recent IF: 2.571; 2013 IF: 2.453
  Call Number UA @ admin @ c:irua:112765 Serial 6168
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Author Hinterding, S.O.M.; Berends, A.C.; Kurttepeli, M.; Moret, M.-E.; Meeldijk, J.D.; Bals, S.; van der Stam, W.; de Donega, C.M.
  Title Tailoring Cu+ for Ga3+ cation exchange in Cu2-xS and CuInS2 nanocrystals by controlling the Ga precursor chemistry Type A1 Journal article
  Year 2019 Publication ACS nano Abbreviated Journal Acs Nano
  Volume 13 Issue 13 Pages 12880-12893
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Nanoscale cation exchange (CE) has resulted in colloidal nanomaterials that are unattainable by direct synthesis methods. Aliovalent CE is complex and synthetically challenging because the exchange of an unequal number of host and guest cations is required to maintain charge balance. An approach to control aliovalent CE reactions is the use of a single reactant to both supply the guest cation and extract the host cation. Here, we study the application of GaCl3-L complexes [L = trioctylphosphine (TOP), triphenylphosphite (TPP), diphenylphosphine (DPP)] as reactants in the exchange of Cu+ for Ga3+ in Cu2-xS nanocrystals. We find that noncomplexed GaCl3 etches the nanocrystals by S2- extraction, whereas GaCl3-TOP is unreactive. Successful exchange of Cu+ for Ga3+ is only possible when GaCl3 is complexed with either TPP or DPP. This is attributed to the pivotal role of the Cu2-xS-GaCl3-L activated complex that forms at the surface of the nanocrystal at the onset of the CE reaction, which must be such that simultaneous Ga3+ insertion and Cu+ extraction can occur. This requisite is only met if GaCl3 is bound to a phosphine ligand, with a moderate bond strength, to allow facile dissociation of the complex at the nanocrystal surface. The general validity of this mechanism is demonstrated by using GaCl3-DPP to convert CuInS2 into (Cu,Ga,In)S-2 nanocrystals, which increases the photoluminescence quantum yield 10 -fold, while blue -shifting the photoluminescence into the NIR biological window. This highlights the general applicability of the mechanistic insights provided by our work.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000500650000061 Publication Date 2019-10-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.942 Times cited (up) 27 Open Access OpenAccess
  Notes ; S.O.M.H., W.v.d.S., A.C.B., and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under Grant Nos. ECHO.712.012.0001 and ECHO.712.014.001. S.B. acknowledges financial support from the European Research Council (ERC Consolidator Grant No. 815128-REALNANO). S.O.M.H. is supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation Programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. DFT calculations were carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. This work was sponsored by NWO Physical Sciences for the use of supercomputer facilities. The authors thank Jessi van der Hoeven for EDS and TEM measurements. ; sygma Approved Most recent IF: 13.942
  Call Number UA @ admin @ c:irua:165149 Serial 6324
Permanent link to this record
 

 
Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
  Title Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian Type A1 Journal article
  Year 2020 Publication Computer Physics Communications Abbreviated Journal Comput Phys Commun
  Volume 254 Issue Pages 107379-10
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000541251200030 Publication Date 2020-05-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0010-4655 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.3 Times cited (up) 27 Open Access
  Notes ; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; Approved Most recent IF: 6.3; 2020 IF: 3.936
  Call Number UA @ admin @ c:irua:170149 Serial 6630
Permanent link to this record
 

 
Author Bafekry, A.; Neek-Amal, M.; Peeters, F.M.
  Title Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering Type A1 Journal article
  Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
  Volume 101 Issue 16 Pages 165407-165408
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000523630200012 Publication Date 2020-04-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.7 Times cited (up) 27 Open Access
  Notes ; ; Approved Most recent IF: 3.7; 2020 IF: 3.836
  Call Number UA @ admin @ c:irua:168560 Serial 6643
Permanent link to this record
 

 
Author Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M.
  Title Band flattening in buckled monolayer graphene Type A1 Journal article
  Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
  Volume 102 Issue 24 Pages 245427
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000602844600007 Publication Date 2020-12-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.7 Times cited (up) 27 Open Access OpenAccess
  Notes ; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
  Call Number UA @ admin @ c:irua:175021 Serial 6684
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Author Ghidelli, M.; Orekhov, A.; Bassi, A.L.; Terraneo, G.; Djemia, P.; Abadias, G.; Nord, M.; Béché, A.; Gauquelin, N.; Verbeeck, J.; Raskin, J.-p.; Schryvers, D.; Pardoen, T.; Idrissi, H.
  Title Novel class of nanostructured metallic glass films with superior and tunable mechanical properties Type A1 Journal article
  Year 2021 Publication Acta Materialia Abbreviated Journal Acta Mater
  Volume Issue Pages 116955
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract A novel class of nanostructured Zr50Cu50 (%at.) metallic glass films with superior and tunable mechanical

properties is produced by pulsed laser deposition. The process can be controlled to synthetize a wide

range of film microstructures including dense fully amorphous, amorphous embedded with nanocrystals

and amorphous nano-granular. A unique dense self-assembled nano-laminated atomic arrangement

characterized by alternating Cu-rich and Zr/O-rich nanolayers with different local chemical enrichment

and amorphous or amorphous-crystalline composite nanostructure has been discovered, while

significant in-plane clustering is reported for films synthetized at high deposition pressures. This unique

nanoarchitecture is at the basis of superior mechanical properties including large hardness and elastic

modulus up to 10 and 140 GPa, respectively and outstanding total elongation to failure (>9%), leading to

excellent strength/ductility balance, which can be tuned by playing with the film architecture. These

results pave the way to the synthesis of novel class of engineered nanostructured metallic glass films

with high structural performances attractive for a number of applications in microelectronics and

coating industry.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000670077800004 Publication Date 2021-05-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1359-6454 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.301 Times cited (up) 27 Open Access OpenAccess
  Notes H.I. is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). This work was supported by the Fonds de la Recherche Scientifique – FNRS under Grant T.0178.19 and Grant CDR– J011320F. We acknowledge funding for the direct electron detector used in the 4D stem studies from the Hercules fund 'Direct electron detector for soft matter TEM' from the Flemish Government J.V acknowledges funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. A.O. has received partial funding from the GOA project “Solarpaint” of the University of Antwerp. A.B. and J.V. acknowledge funding through FWO project G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund. M.G. and A.L.B acknowledge Chantelle Ekanem for support in PLD depositions. Approved Most recent IF: 5.301
  Call Number EMAT @ emat @c:irua:178142 Serial 6761
Permanent link to this record
 

 
Author Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R.
  Title Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical Type A1 Journal article
  Year 1996 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
  Volume 252 Issue 5/6 Pages 398-404
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos A1996UJ45000017 Publication Date 2003-05-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.897 Times cited (up) 28 Open Access
  Notes Approved no
  Call Number UA @ lucian @ c:irua:12328 Serial 40
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Author Schattschneider, P.; Ennen, I.; Stoger-Pollach, M.; Verbeeck, J.
  Title Circular dichroism in the electron microscope: progress and applications (invited) Type A1 Journal article
  Year 2010 Publication Journal of applied physics Abbreviated Journal J Appl Phys
  Volume 107 Issue 9 Pages 09d311,1-09d311,6
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract According to theory, x-ray magnetic circular dichroism in a synchrotron is equivalent to energy loss magnetic chiral dichroism (EMCD) in a transmission electron microscope (TEM). After a synopsis of the development of EMCD, the theoretical background is reviewed and recent results are presented, focusing on the study of magnetic nanoparticles for ferrofluids and Heusler alloys for spintronic devices. Simulated maps of the dichroic strength as a function of atom position in the crystal allow evaluating the influence of specimen thickness and sample tilt on the experimental EMCD signal. Finally, the possibility of direct observation of chiral electronic transitions with atomic resolution in a TEM is discussed.
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000277834300276 Publication Date 2010-05-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.068 Times cited (up) 28 Open Access
  Notes Esteem Approved Most recent IF: 2.068; 2010 IF: 2.079
  Call Number UA @ lucian @ c:irua:83653UA @ admin @ c:irua:83653 Serial 361
Permanent link to this record
 

 
Author di Vece, M.; Bals, S.; Lievens, P.; Van Tendeloo, G.
  Title Compositional changes of Pd-Au bimetallic nanoclusters upon hydrogenation Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
  Volume 80 Issue 12 Pages 125420,1-125420,4
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Changes in the size distribution and composition of bimetallic Pd-Au nanoclusters have been observed after hydrogen exposure. This effect is caused by hydrogen-induced Ostwald ripening whereby the hydrogen reduces the binding energy of the cluster atoms leading to their detachment from the cluster. The composition changes due to a difference in mobility of the detached palladium and gold atoms on the surface. Fast palladium atoms contribute to the formation of larger nanoclusters, while the slower gold atoms are confined to the smaller nanoclusters. These transformations in the Pd-Au nanocluster size and composition set a limit for chemical reactions in which such nanoclusters are involved together with hydrogen.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000270383300121 Publication Date 2009-09-23
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 28 Open Access
  Notes Fwo; Goa; Iap-Vi; Esteem 026019 Approved Most recent IF: 3.836; 2009 IF: 3.475
  Call Number UA @ lucian @ c:irua:79232 Serial 445
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Author Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A.
  Title Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine Type A1 Journal article
  Year 2014 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
  Volume 47 Issue 29 Pages 293001
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000338860300001 Publication Date 2014-06-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.588 Times cited (up) 28 Open Access
  Notes Approved Most recent IF: 2.588; 2014 IF: 2.721
  Call Number UA @ lucian @ c:irua:117853 Serial 472
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Author Berdiyorov, G.R.; Hernandez, A.D.; Peeters, F.M.
  Title Confinement effects on intermediate-state flux patterns in mesoscopic type-I superconductors Type A1 Journal article
  Year 2009 Publication Physical review letters Abbreviated Journal Phys Rev Lett
  Volume 103 Issue 26 Pages 267002,1-267002,4
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Intermediate-state flux structures in mesoscopic type-I superconductors are studied within the Ginzburg-Landau theory. In addition to well-established tubular and laminar structures, the strong confinement leads to the formation of (i) a phase of singly quantized vortices, which is typical for type-II superconductors and (ii) a ring of a normal domain at equilibrium. The stability region and the formation process of these intermediate-state structures are strongly influenced by the geometry of the sample.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000273232200042 Publication Date 2009-12-29
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.462 Times cited (up) 28 Open Access
  Notes Approved Most recent IF: 8.462; 2009 IF: 7.328
  Call Number UA @ lucian @ c:irua:80574 Serial 488
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Author Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M.
  Title Control of the persistent currents in two interacting quantum rings through the Coulomb interaction and interring tunneling Type A1 Journal article
  Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
  Volume 78 Issue 19 Pages 195315,1-195315,4
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The persistent current in two vertically coupled quantum rings containing few electrons is studied. We find that the Coulomb interaction between the rings in the absence of tunneling affects the persistent current in each ring and the ground-state configurations. Quantum tunneling between the rings alters significantly the ground state and the persistent current in the system.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000262607800074 Publication Date 2008-11-19
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 28 Open Access
  Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
  Call Number UA @ lucian @ c:irua:76020 Serial 500
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Author Wu, X.G.; Peeters, F.M.
  Title Cyclotron resonance mass of two-dimensional electrons in GaN/AlGaN heterostructures Type A1 Journal article
  Year 1997 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 55 Issue Pages 15438-15440
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos A1997XH33500026 Publication Date 0000-00-00
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121; 0163-1829 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 28 Open Access
  Notes Approved Most recent IF: 3.836; 1997 IF: NA
  Call Number UA @ lucian @ c:irua:19287 Serial 599
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