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Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. url  doi
openurl 
  Title Easily doped p-type, low hole effective mass, transparent oxides Type A1 Journal article
  Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 6 Issue 6 Pages 20446  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe.  
  Address EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000369568900001 Publication Date 2016-02-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 55 Open Access  
  Notes We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government–department EWI. Approved Most recent IF: 4.259  
  Call Number c:irua:131611 Serial 4036  
Permanent link to this record
 

 
Author Abdullah, H.M.; Zarenia, M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B. url  doi
openurl 
  Title Gate tunable layer selectivity of transport in bilayer graphene nanostructures Type A1 Journal article
  Year 2016 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett  
  Volume 113 Issue 113 Pages 17006  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently it was found that bilayer graphene may exhibit regions with and without van der Waals coupling between the two layers. We show that such structures can exhibit a strong layer selectivity when current flows through the coupled region and that this selectivity can be tuned by means of electrostatic gating. Analysing how this effect depends on the type of bilayer stacking, the potential on the gates and the smoothness of the boundary between the coupled and decoupled regions, we show that nearly perfect layer selectivity is achievable in these systems. This effect can be further used to realise a tunable layer switch.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000371479500024 Publication Date 2016-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0295-5075 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.957 Times cited 15 Open Access  
  Notes HMA and HB acknowledge the support of the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of King Fahd University of Petroleum and Minerals under physics research group projects RG1306-1 and RG01306-2. This work is supported by the Flemish Science Foundation (FWO-Vl) by a PhD grant (BVD) and a post-doctoral fellowship (MZ). Approved Most recent IF: 1.957  
  Call Number c:irua:131909 c:irua:131909 Serial 4037  
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Author da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. url  doi
openurl 
  Title Magnetic field dependence of energy levels in biased bilayer graphene quantum dots Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 93 Issue 93 Pages 085401  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000369402400008 Publication Date 2016-02-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2469-9950 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 22 Open Access  
  Notes ; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; Approved Most recent IF: 3.836  
  Call Number c:irua:131623 Serial 4038  
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Author Altantzis, T.; Yang, Z.; Bals, S.; Van Tendeloo, G.; Pileni, M.-P. pdf  url
doi  openurl
  Title Thermal Stability of CoAu13Binary Nanoparticle Superlattices under the Electron Beam Type A1 Journal article
  Year 2016 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 28 Issue 28 Pages 716-719  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract One primary goal of self-assembly in nanoscale regime is to implement multifunctional binary nanoparticle superlattices into practical use. In the last decade, considerable effort has been put into the fabrication of binary nanoparticle superlattices with controllable structure and stoichiometry. However, limited effort has been made in order to improve the stability of these binary nanoparticle superlattices, which is a prerequisite for their potential application. In this work, we demonstrate that the carbon deposition from specimen contamination can play an auxiliary role during the heat treatment of binary nanoparticle superlattices. With the in-situ carbon matrix formation, the thermal stability of CoAu 13 binary nanoparticle superlattices is unambiguously enhanced.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000370112200007 Publication Date 2016-01-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited 10 Open Access OpenAccess  
  Notes The research leading to these results has been supported by an Advanced Grant of the European Research Council under Grant 267129. The authors appreciate financial support by theEuropean Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference No. 262348 ESMI). S.B. acknowledges funding from ERC Starting Grant COLOURATOMS (335078).; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 9.466  
  Call Number c:irua:131908 Serial 4040  
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Author Zanaga, D.; Altantzis, T.; Polavarapu, L.; Liz-Marzán, L.M.; Freitag, B.; Bals, S. pdf  url
doi  openurl
  Title A New Method for Quantitative XEDS Tomography of Complex Heteronanostructures Type A1 Journal article
  Year 2016 Publication Particle and particle systems characterization Abbreviated Journal Part Part Syst Char  
  Volume 33 Issue 33 Pages 396-403  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Reliable quantification of 3D results obtained by X-ray Energy Dispersive Spectroscopy (XEDS) tomography is currently hampered by the presence of shadowing effects and poor spatial resolution. Here, we present a method that overcomes these problems by synergistically combining quantified XEDS data and High Angle Annular Dark Field – Scanning Transmission Electron Microscopy (HAADF-STEM) tomography. As a proof of principle, the approach is applied to characterize a complex Au/Ag nanorattle obtained through a galvanic replacement reaction. However, the technique we propose here is widely applicable to a broad range of nanostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000379970000008 Publication Date 2016-03-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0934-0866 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.474 Times cited 29 Open Access OpenAccess  
  Notes The authors acknowledge financial support from European Research Council (ERC Starting Grant # 335078-COLOURATOMS, ERC Advanced Grant # 291667 HierarSACol and ERC Advanced Grant 267867 – PLASMAQUO), the European Union under the FP7 (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI and N. 312483 ESTEEM2).; esteem2jra4; ECASSara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 4.474  
  Call Number c:irua:132643 c:irua:132643 Serial 4052  
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Author Solmaz, A.; Huijben, M.; Koster, G.; Egoavil, R.; Gauquelin, N.; Van Tendeloo, G.; Verbeeck, J.; Noheda, B.; Rijnders, G. pdf  doi
openurl 
  Title Domain Selectivity in BiFeO3Thin Films by Modified Substrate Termination Type A1 Journal article
  Year 2016 Publication Advanced functional materials Abbreviated Journal Adv Funct Mater  
  Volume 26 Issue 26 Pages 2882-2889  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Ferroelectric domain formation is an essential feature in ferroelectric thin films. These domains and domain walls can be manipulated depending on the growth conditions. In rhombohedral BiFeO3 thin films, the ordering of the domains and the presence of specific types of domain walls play a crucial role in attaining unique ferroelectric and magnetic properties. In this study, controlled ordering of domains in BiFeO3 film is presented, as well as a controlled selectivity between two types of domain walls is presented, i.e., 71° and 109°, by modifying the substrate termination. The experiments on two different substrates, namely SrTiO3 and TbScO3, strongly indicate that the domain selectivity is determined by the growth kinetics of the initial BiFeO3 layers.  
  Address  
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  Publisher Place of Publication Editor  
  Language Wos 000377587800011 Publication Date 2016-03-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1616-301X ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited 34 Open Access  
  Notes The authors are grateful to Saeedeh Farokhipoor and Tamalika Banerjee for very useful discussions. This work was supported by the Netherlands Organization for Scientific Research NWO-FOM (under FOM-Nano project 10UNST04–2). The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. GOA project “Solarpaint” of the University of Antwerp. The electron microscopy part of the work was supported by funding from the European Research Council under the 7th Framework Program (FP7), ERC Grant No. 246791– COUNTATOMS. Funding from the European Union Council under the 7th Framework Program (FP7) Grant No. NMP3-LA-2010–246102 FOX is acknowledged. The Fund for Scientific Research Flanders is acknowledged for FWO Project No. G.0044.13N. Approved Most recent IF: 12.124  
  Call Number c:irua:132641UA @ admin @ c:irua:132641 Serial 4053  
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Author Amin-Ahmadi, B.; Connétable, D.; Fivel, M.; Tanguy, D.; Delmelle, R.; Turner, S.; Malet, L.; Godet, S.; Pardoen, T.; Proost, J.; Schryvers, D.; Idrissi, H. pdf  url
doi  openurl
  Title Dislocation/hydrogen interaction mechanisms in hydrided nanocrystalline palladium films Type A1 Journal article
  Year 2016 Publication Acta materialia Abbreviated Journal Acta Mater  
  Volume 111 Issue 111 Pages 253-261  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The nanoscale plasticity mechanisms activated during hydriding cycles in sputtered nanocrystalline Pd films have been investigated ex-situ using advanced transmission electron microscopy techniques. The internal stress developing within the films during hydriding has been monitored in-situ. Results showed that in Pd films hydrided to β-phase, local plasticity was mainly controlled by dislocation activity in spite of the small grain size. Changes of the grain size distribution and the crystallographic texture have not been observed. In contrast, significant microstructural changes were not observed in Pd films hydrided to α-phase. Moreover, the effect of hydrogen loading on the nature and density of dislocations has been investigated using aberration-corrected TEM. Surprisingly, a high density of shear type stacking faults has been observed after dehydriding, indicating a significant effect of hydrogen on the nucleation energy barriers of Shockley partial dislocations. Ab-initio calculations of the effect of hydrogen on the intrinsic stable and unstable stacking fault energies of palladium confirm the experimental observations.  
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  Language Wos 000375812100027 Publication Date 2016-04-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1359-6454 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.301 Times cited 14 Open Access  
  Notes This work was carried out in the framework of the IAP program of the Belgian State Federal Office for Scientific, Technical and Cultural Affairs, under Contract No. P7/21. The support of the FWO research project G012012N “Understanding nanocrystalline mechanical behaviour from structural investigations” for B. Amin-Ahmadi is also gratefully acknowledged. This work was granted access to the HPC resources of CALMIP (CICT Toulouse, France) under the allocations 2014-p0912 and 2014-p0749. Approved Most recent IF: 5.301  
  Call Number c:irua:132678 Serial 4054  
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Author Leenaerts, O.; Vercauteren, S.; Schoeters, B.; Partoens, B. pdf  doi
openurl 
  Title System-size dependent band alignment in lateral two-dimensional heterostructures Type A1 Journal article
  Year 2016 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 3 Issue 3 Pages 025012  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The electronic band alignment in semiconductor heterostructures is a key factor for their use in electronic applications. The alignment problem has been intensively studied for bulk systems but is less well understood for low-dimensional heterostructures. In this work we investigate the alignment in two-dimensional lateral heterostructures. First-principles calculations are used to show that the electronic band offset depends crucially on the width and thickness of the heterostructure slab. The particular heterostructures under study consist of thin hydrogenated and fluorinated diamond slabs which are laterally joined together. Two different limits for the band offset are observed. For infinitely wide heterostructures the vacuum potential above the two materials is aligned leading to a large step potential within the heterostructure. For infinitely thick heterostructure slabs, on the other hand, there is no potential step in the heterostructure bulk, but a large potential step in the vacuum region above the heterojunction is observed. The band alignment in finite systems depends on the particular dimensions of the system. These observations are shown to result from an interface dipole at the heterojunction that tends to align the band structures.  
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  Language Wos 000378571400032 Publication Date 2016-04-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 19 Open Access  
  Notes This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government— department EWI. Approved Most recent IF: 6.937  
  Call Number c:irua:132792 c:irua:132792 Serial 4055  
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Author Filez, M.; Redekop, E.A.; Poelman, H.; Galvita, V.V.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Detavernier, C.; Marin, G.B. pdf  doi
openurl 
  Title One-pot synthesis of Pt catalysts based on layered double hydroxides: an application in propane dehydrogenation Type A1 Journal article
  Year 2016 Publication Catalysis science & technology Abbreviated Journal Catal Sci Technol  
  Volume 6 Issue 6 Pages 1863-1869  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Simple methods for producing noble metal catalysts with well-defined active sites and improved performance are highly desired in the chemical industry. However, the development of such methods still presents a formidable synthetic challenge. Here, we demonstrate a one-pot synthesis route for the controlled production of bimetallic Pt–In catalysts based on the single-step formation of Mg,Al,Pt,In-containing layered double hydroxides (LDHs). Besides their simple synthesis, these Pt–In catalysts exhibit superior propane dehydrogenation activity compared to their multi-step synthesized analogs. The presented material serves as a showcase for the one-pot synthesis of a broader class of LDH-derived mono- and multimetallic Pt catalysts. The compositional flexibility provided by LDH materials can pave the way towards highperforming Pt-based catalysts with tunable physicochemical properties.  
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  Publisher Place of Publication Editor  
  Language Wos 000372172800031 Publication Date 2015-10-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2044-4753 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.773 Times cited 12 Open Access  
  Notes This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) by supplying financing of beam time at the DUBBLE beamline of the ESRF and travel costs and a post-doctoral fellowship for S. T. The authors acknowledge the assistance from the DUBBLE (XAS campaign 26-01-979) and SuperXAS staff (Proposal 20131191). E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to O. Janssens for performing ex situ XRD characterization. Approved Most recent IF: 5.773  
  Call Number c:irua:133167 Serial 4057  
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Author Schrittwieser, S.; Pelaz, B.; Parak, W.J.; Lentijo-Mozo, S.; Soulantica, K.; Dieckhoff, J.; Ludwig, F.; Altantzis, T.; Bals, S.; Schotter, J. pdf  url
doi  openurl
  Title Homogeneous Protein Analysis by Magnetic Core-Shell Nanorod Probes Type A1 Journal article
  Year 2016 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter  
  Volume 8 Issue 8 Pages 8893-8899  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Studying protein interactions is of vital importance both to fundamental biology research and to medical applications. Here, we report on the experimental proof of a universally applicable label-free homogeneous platform for rapid protein analysis. It is based on optically detecting changes in the rotational dynamics of magnetically agitated core-shell nanorods upon their specific interaction with proteins. By adjusting the excitation frequency, we are able to optimize the measurement signal for each analyte protein size. In addition, due to the locking of the optical signal to the magnetic excitation frequency, background signals are suppressed, thus allowing exclusive studies of processes at the nanoprobe surface only. We study target proteins (soluble domain of the human epidermal growth factor receptor 2 – sHER2) specifically binding to antibodies (trastuzumab) immobilized on the surface of our nanoprobes and demonstrate direct deduction of their respective sizes. Additionally, we examine the dependence of our measurement signal on the concentration of the analyte protein, and deduce a minimally detectable sHER2 concentration of 440 pM. For our homogeneous measurement platform, good dispersion stability of the applied nanoprobes under physiological conditions is of vital importance. To that end, we support our measurement data by theoretical modeling of the total particle-particle interaction energies. The successful implementation of our platform offers scope for applications in biomarker-based diagnostics as well as for answering basic biology questions.  
  Address Molecular Diagnostics, AIT Austrian Institute of Technology , Vienna, Austria  
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  Language English Wos 000374274900007 Publication Date 2016-03-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1944-8244 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.504 Times cited 16 Open Access OpenAccess  
  Notes The authors thank Frauke Alves, Julia Bode and Fernanda Ramos Gomes from the Max-Planck-Institute of Experimental Medicine in Göttingen for providing the trastuzumab antibody in form of the Herceptin therapeutic drug. The figure showing the measurement principle has been created by Darragh Crotty (www.darraghcrotty.com). Parts of this research were supported by the European Commission FP7 NAMDIATREAM project (EU NMP4-LA-2010−246479), by the German research foundation (DFG grant GRK 1782 to W.J.P.), and by the European Research Council (ERC Starting Grant #335078 Colouratom). B.P. acknowledges a PostDoctoral fellowship from the Alexander von Humboldt foundation. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ; ECAS_Sara; Approved Most recent IF: 7.504  
  Call Number c:irua:132889 Serial 4059  
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Author Reguera, J.; Jiménez de Aberasturi, D.; Naomi Winckelmans, N.; Langer, J.; Bals, S.; Liz-Marzan, L.M. url  doi
openurl 
  Title Synthesis of Janus plasmonic-magnetic, star-sphere nanoparticles, and their application in SERS detection Type A1 Journal article
  Year 2016 Publication Faraday discussions Abbreviated Journal Faraday Discuss  
  Volume 191 Issue 191 Pages 47-59  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Multicomponent nanoparticles are of particular interest due to a unique combination of properties at the nanoscale, which make them suitable for a wide variety of applications. Among them, Janus nanoparticles, presenting two distinct surface regions, can lead to specific interactions with interfaces, biomolecules, membranes etc. We report the synthesis of Janus nanoparticles comprising iron oxide nanospheres and gold nanostars, through two consecutive seed-mediated-growth steps. Electron tomography combining HAADF-STEM and EDX mapping has been performed to evaluate the spatial distribution of the two components of the nanoparticle, showing their clear separation in a Janus morphology. Additionally, SERS measurements assisted by magnetic separation were carried out to assess the application of combined plasmonic and magnetic properties for sensing.  
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  Language Wos 000385257300003 Publication Date 2016-03-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1359-6640 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.588 Times cited 53 Open Access OpenAccess  
  Notes This work has been funded by the European Research Council (ERC Advanced Grant #267867, Plasmaquo). N.W. and S.B. acknowledge funding by the European Research Council (ERC Starting Grant #335078, Colouratom).; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 3.588  
  Call Number c:irua:132891 Serial 4060  
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Author Verbruggen, S.W.; Keulemans, M.; Goris, B.; Blommaerts, N.; Bals, S.; Martens, J.A.; Lenaerts, S. pdf  url
doi  openurl
  Title Plasmonic ‘rainbow’ photocatalyst with broadband solar light response for environmental applications Type A1 Journal article
  Year 2016 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ  
  Volume 188 Issue 188 Pages 147-153  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract We propose the concept of a ‘rainbow’ photocatalyst that consists of TiO2 modified with gold-silver alloy nanoparticles of various sizes and compositions, resulting in a broad plasmon absorption band that covers the entire UV–vis range of the solar spectrum. It is demonstrated that this plasmonic ‘rainbow’ photocatalyst is 16% more effective than TiO2 P25 under both simulated and real solar light for pollutant degradation at the solid-gas interface. With this we provide a promising strategy to maximize the spectral response for solar to chemical energy conversion.  
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  Language Wos 000372677500016 Publication Date 2016-02-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0926-3373 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.446 Times cited 47 Open Access OpenAccess  
  Notes S.W.V. and B.G. acknowledge the Research Foundation—Flanders (FWO) for a postdoctoral fellowship. M.K. acknowledges IWT for the doctoral scholarship. S.B. acknowledges the European Research Council (ERC) for financial support through the ERC grant agreement no. 335078-COLOURATOM. J.A.M. acknowledges the Flemish government for long-term structural funding (Methusalem).; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 9.446  
  Call Number c:irua:130995 Serial 4061  
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Author Tinck, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Computational study of the CF4 /CHF3 / H2 /Cl2 /O2 /HBr gas phase plasma chemistry Type A1 Journal article
  Year 2016 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 49 Issue 49 Pages 195203  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A modelling study is performed of high-density low-pressure inductively coupled CF4/CHF3/H2/Cl2/O2/HBr plasmas under different gas mixing ratios. A reaction set describing the complete plasma chemistry is presented and discussed. The gas fraction of each component in this mixture is varied to investigate the sensitivity of the plasma properties, like electron density, plasma potential and species densities, towards the gas mixing ratios. This research is of great interest for microelectronics applications because these gases are often combined in two (or more)-component mixtures, and mixing gases or changing the fraction of a gas can sometimes yield unwanted reaction products or unexpected changes in the overall plasma properties due to the increased chemical complexity of the system. Increasing the CF4 fraction produces more F atoms for chemical etching as expected, but also more prominently lowers the density of Cl atoms, resulting in an actual drop in the etch rate under certain conditions. Furthermore, CF4 decreases the free electron density when mixed with Cl2. However, depending on the other gas components, CF4 gas can also sometimes enhance free electron density. This is the case when HBr is added to the mixture. The addition of H2 to the gas mixture will lower the sputtering process, not only due to the lower overall positive ion density at higher H2 fractions, but also because more H+, H2 + and H3 + are present and they have very low sputter yields. In contrast, a larger Cl2 fraction results in more chemical etching but also in less physical sputtering due to a smaller abundance of positive ions. Increasing the O2 fraction in the plasma will always lower the etch rate due to more oxidation of the wafer surface and due to a lower plasma density. However, it is also observed that the density of F atoms can actually increase with rising O2 gas fraction. This is relevant to note because the exact balance between fluorination and oxidation is important for fine-tuning the overall etch rate and for control of the sidewall profile. Finally, HBr is often used as a chemical etcher, but when mixed with F- or Cl-containing gases, HBr creates the same diluting effects as Ar or He, because a

higher fraction results in less chemical etching but more (physical) sputtering.
 
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  Language Wos 000375255500017 Publication Date 2016-04-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 5 Open Access  
  Notes We acknowledge the Fund for Scientific Research Flanders (FWO) for financial support of this work. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Approved Most recent IF: 2.588  
  Call Number c:irua:132890 Serial 4062  
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Author Trenchev, G.; Kolev, S.; Bogaerts, A. pdf  url
doi  openurl
  Title A 3D model of a reverse vortex flow gliding arc reactor Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 035014  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this computational study, a gliding arc plasma reactor with a reverse-vortex flow stabilization is modelled for the first time by a fluid plasma description. The plasma reactor operates with argon gas at atmospheric pressure. The gas flow is simulated using the k-ε Reynolds-averaged Navier–Stokes turbulent model. A quasi-neutral fluid plasma model is used for computing the plasma properties. The plasma arc movement in the reactor is observed, and the results for the gas flow, electrical characteristics, plasma density, electron temperature, and gas temperature are analyzed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000376557400022 Publication Date 2016-04-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0963-0252 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 20 Open Access  
  Notes This research was carried out in the framework of the network on Physical Chemistry of Plasma–Surface Interactions— Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO), and it was also funded by the Fund for Scientific Research Flanders (FWO). Grant number: 11U5316N. Approved Most recent IF: 3.302  
  Call Number c:irua:132888 c:irua:132888 Serial 4063  
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Author Vanrenterghem, B.; Geboes, B.; Bals, S.; Ustarroz, J.; Hubin, A.; Breugelmans, T. pdf  url
doi  openurl
  Title Influence of the support material and the resulting particle distribution on the deposition of Ag nanoparticles for the electrocatalytic activity of benzyl bromide reduction Type A1 Journal article
  Year 2016 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ  
  Volume 181 Issue 181 Pages 542-549  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract tSilver nanoparticles (NPs) were deposited on nickel, titanium and gold substrates using a potentiostaticdouble-pulse method. The influence of the support material on both the morphology and the electro-catalytic activity of Ag NPs for the reduction reaction of benzyl bromide was investigated and comparedwith previous research regarding silver NPs on glassy carbon. Scanning electron microscopy (SEM) dataindicated that spherical monodispersed NPs were obtained on Ni, Au and GC substrate with an averageparticle size of respectively 216 nm, 413 nm and 116 nm. On a Ti substrate dendritic NPs were obtainedwith a larger average particle density of 480 nm. The influence of the support material on the electrocat-alytic activity was tested by means of cyclic voltammetry (CV) for the reduction reaction of benzylbromide(1 mM) in acetonitrile + 0.1 M tetrabutylammonium perchlorate (Bu4NClO4). When the nucleation poten-tial (En) was applied at high cathodic overpotential, a positive shift of the reduction potential was obtained.The nucleation (tn) and growth time (tg) mostly had an influence on the current density whereas longerdeposition times lead to larger current densities. For these three parameters an optimum was present.The best electrocatalytic activity was obtained with Ag NPs deposited on Ni were a shift of the reduc-tion peak potential of 145 mV for the reaction of benzyl bromide was measured in comparance to bulksilver. The deposition on Au substrate yielded a positive shift of 114 mV. There was no indication of analtered reaction mechanism as the reaction was characterized as diffusion controlled and the transfercoefficients were in accordance with bulk silver. There was a beneficial catalitic activity measured due tothe interplay between support and NPs. This resulted in a shift of the reduction peak potential of 34 mV(Ag NPs on Au) and 65 mV (Ag NPs on Ni) compared to Ag NPs on a GC substrate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000364256000052 Publication Date 2015-08-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0926-3373 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.446 Times cited 16 Open Access OpenAccess  
  Notes The Quanta 250 FEG microscope of the Electron Microscopy forMaterial Science group at the University of Antwerp was fundedby the Hercules foundation of the Flemish Government. Sara Balsacknowledges financial support from European Research Council(ERC Starting Grant #335078-COLOURATOMS).; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 9.446  
  Call Number c:irua:128345 Serial 4064  
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Author Vanrenterghem, B.; Papaderakis, A.; Sotiropoulos, S.; Tsiplakides, D.; Balomenou, S.; Bals, S.; Breugelmans, T. pdf  url
doi  openurl
  Title The reduction of benzylbromide at Ag-Ni deposits prepared by galvanic replacement Type A1 Journal article
  Year 2016 Publication Electrochimica acta Abbreviated Journal Electrochim Acta  
  Volume 196 Issue 196 Pages 756-768  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract A two-step procedure was applied to prepare bimetallic Ag-Ni glassy carbon supported catalysts (Ag-Ni/GC). First Ni layers were prepared by means of electrodeposition in an aqueous deaerated nickel chloride + nickel sulfamate + boric acid solution. Second, the partial replacement of Ni layers by Ag was achieved upon immersion of the latter in solutions containing silver nitrate. Three different pretreatment protocols were used after preparation of the Ag/Ni deposits; as prepared, cathodised in alkali and scanned in acid. After the pretreatment the surface was characterised by means of spectroscopy techniques (scanning electron microscopy and energy dispersive x-ray) and electrochemically in an alkali NaOH solution through cyclic voltammetry (CV). Afterwards the modified electrodes were tested for the reduction of benzylbromide in acetonitrile solutions by using CV and were found to show improved activity compared to bulk Ag electrode. The highest activity towards benzylbromide reduction was observed for pre-cathodised Ag-Ni electrodes. A final stage of the research focuses on the development of a practical Ag/Ni foam catalyst for the reduction of benzylbromide. Due to the high electrochemical active surface area of Ag/Ni foam, a higher conversion of benzyl bromide was obtained in comparison with bulk Ag.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000372877400083 Publication Date 2016-03-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0013-4686 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.798 Times cited 21 Open Access OpenAccess  
  Notes The quanta 250 FEG microscope of the Electron Microscopy for Material Science group at the University of Antwerp was funded by the Hercules foundation of the Flemish government. Sara Bals acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS).; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 4.798  
  Call Number c:irua:132081 Serial 4065  
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Author De Schutter, B.; Van Stiphout, K.; Santos, N.M.; Bladt, E.; Jordan-Sweet, J.; Bals, S.; Lavoie, C.; Comrie, C.M.; Vantomme, A.; Detavernier, C. pdf  url
doi  openurl
  Title Phase formation and texture of thin nickel germanides on Ge(001) and Ge(111) Type A1 Journal article
  Year 2016 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 119 Issue 119 Pages 135305  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We studied the solid-phase reaction between a thin Nifilm and a single crystal Ge(001) or Ge(111) substrate during a ramp anneal. The phase formation sequence was determined using in situX-ray diffraction and in situRutherford backscattering spectrometry (RBS), while the nature and the texture of the phases were studied using X-ray pole figures and transmission electron microscopy. The phase sequence is characterized by the formation of a single transient phase before NiGe forms as the final and stable phase. X-ray pole figures were used to unambiguously identify the transient phase as the ϵ-phase, a non-stoichiometric Ni-rich germanide with a hexagonal crystal structure that can exist for Ge concentrations between 34% and 48% and which forms with a different epitaxial texture on both substrate orientations. The complementary information gained from both RBS and X-ray pole figure measurements revealed a simultaneous growth of both the ϵ-phase and NiGe over a small temperature window on both substrate orientations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000374150200035 Publication Date 2016-04-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 14 Open Access OpenAccess  
  Notes The authors thank the FWO-vlaanderen, BOF-UGent (under Contract No. “GOA 01G01513”) and the Hercules Foundation (under Project No. “AUGE/09/014”) for financial support. S. Bals acknowledges financial support from European Research Council (ERC Starting Grant No. “#335078-COLOURATOMS”). A. Vantomme thanks the BOF-KULeuven (under Contract No. “GOA/14/007”) and the Joint Science and Technology Collaboration between the FWO (G.0031.14) and NRF (UID88013). The National Synchrotron Light Source (NSLS), Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Basic Energy Sciences (Contract No. DE-AC02-98CH10886).; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:restricted); Approved Most recent IF: 2.068  
  Call Number c:irua:132897 Serial 4066  
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Author Mourdikoudis, S.; Altantzis, T.; Liz-Marzan, L.M.; Bals, S.; Pastoriza-Santos, I.; Perez-Juste, J. pdf  url
doi  openurl
  Title Hydrophilic Pt nanoflowers: synthesis, crystallographic analysis and catalytic performance Type A1 Journal article
  Year 2016 Publication CrystEngComm Abbreviated Journal Crystengcomm  
  Volume 18 Issue 18 Pages 3422-3427  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Water-soluble Pt nanoflowers (NFs) were prepared by a diethylene glycol-mediated reduction of Pt acetylacetonate

(Pt(acac)2) in the presence of polyethyleneimine. Advanced electron microscopy analysis showed that NFs consist of

multiple branches with truncated cubic morphology and different crystallographic orientations. We demonstrate that the

nature of the solvent strongly influences the resulting morphology. The catalytic performance of Pt NFs in 4–nitrophenol

reduction was found to be superior to that of other nanoparticle-based catalysts. Additionally, Pt NFs display good

catalytic reusability with no loss of activity after five consecutive cycles.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000375697800012 Publication Date 2016-04-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1466-8033 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.474 Times cited 30 Open Access OpenAccess  
  Notes The authors would like to thank J. Millos for the XRD experiments and R. Lomba for ICP-OES elemental analysis measurements at the CACTI institute in Vigo. S. Rodal-Cedeira is acknowledged for the FTIR measurement. This research project was implemented within the framework of the Action «Supporting Postdoctoral Researchers» of the Operational Program “Education and Lifelong Learning” (Action’s Beneficiary: General Secretariat for Research and Technology of Greece) and is co-financed by the European Social Fund (ESF) and the Greek State [project code PE4(1546)]. This work has been also supported by the Spanish MINECO (grant MAT2013-45168-R) and by the Xunta de Galicia/FEDER (Grant No. GPC2013-006; INBIOMED/FEDER “Unha maneira de facer Europa”). S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOMS.; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 3.474  
  Call Number c:irua:133670 Serial 4067  
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Author Ovsyannikov, S.V.; Bykov, M.; Bykova, E.; Kozlenko, D.P.; Tsirlin, A.A.; Karkin, A.E.; Shchennikov, V.V.; Kichanov, S.E.; Gou, H.; Abakumov, A.M.; Egoavil, R.; Verbeeck, J.; McCammon, C.; Dyadkin, V.; Chernyshov, D.; van Smaalen, S.; Dubrovinsky, L.S. pdf  url
doi  openurl
  Title Charge-ordering transition in iron oxide Fe4O5 involving competing dimer and trimer formation Type A1 Journal article
  Year 2016 Publication Nature chemistry Abbreviated Journal Nat Chem  
  Volume 8 Issue 8 Pages 501-508  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Phase transitions that occur in materials, driven, for instance, by changes in temperature or pressure, can dramatically change the materials' properties. Discovering new types of transitions and understanding their mechanisms is important not only from a fundamental perspective, but also for practical applications. Here we investigate a recently discovered Fe4O5 that adopts an orthorhombic CaFe3O5-type crystal structure that features linear chains of Fe ions. On cooling below approximately 150 K, Fe4O5 undergoes an unusual charge-ordering transition that involves competing dimeric and trimeric ordering within the chains of Fe ions. This transition is concurrent with a significant increase in electrical resistivity. Magnetic-susceptibility measurements and neutron diffraction establish the formation of a collinear antiferromagnetic order above room temperature and a spin canting at 85 K that gives rise to spontaneous magnetization. We discuss possible mechanisms of this transition and compare it with the trimeronic charge ordering observed in magnetite below the Verwey transition temperature.  
  Address Bayerisches Geoinstitut, Universitat Bayreuth, Universitatsstrasse 30, D-95447, Bayreuth, Germany  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000374534100019 Publication Date 2016-04-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1755-4330 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 25.87 Times cited 51 Open Access  
  Notes S.V.O. acknowledges the financial support of the Deutsche Forschungsgemeinschaft (DFG) under project OV-110/1-3. A.E.K. and V.V.S. acknowledge the support of the Russian Foundation for Basic Research (Project 14–02–00622a). H.G. acknowledges the support from the Alexander von Humboldt (AvH) Foundation and the National Natural Science Foundation of China (No. 51201148). A.M.A., R.E. and J.V. acknowledge financial support from the European Commission (EC) under the Seventh Framework Programme (FP7) under a contract for an Integrated Infrastructure Initiative, Reference No. 312483- ESTEEM2. R.E. acknowledges support from the EC under FP7 Grant No. 246102 IFOX. A.M.A. acknowledges funding from the Russian Science Foundation (Grant No. 14-13- 00680). A.A.T. acknowledges funding and from the Federal Ministry for Education and Research through the Sofja Kovalevkaya Award of the AvH Foundation. Funding from the Fund for Scientific Research Flanders under FWO Project G.0044.13N is acknowledged. M.B. and S.v.S. acknowledge support from the DFG under Project Sm55/15-2. We acknowledge the European Synchrotron Radiation Facility for the provision of synchrotron radiation facilities.; esteem2jra2; esteem2jra3 Approved Most recent IF: 25.87  
  Call Number c:irua:133593 c:irua:133593UA @ admin @ c:irua:133593 Serial 4068  
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Author Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A. pdf  doi
openurl 
  Title DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces Type A1 Journal article
  Year 2016 Publication ChemCatChem Abbreviated Journal Chemcatchem  
  Volume 8 Issue 8 Pages 1208-1217  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000373074900026 Publication Date 2016-02-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1867-3880 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.803 Times cited 8 Open Access  
  Notes ; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; Approved Most recent IF: 4.803  
  Call Number c:irua:133236 Serial 4070  
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Author Govaerts, K.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title Extended homologous series of Sn–O layered systems: A first-principles study Type A1 Journal article
  Year 2016 Publication Solid state communications Abbreviated Journal Solid State Commun  
  Volume 243 Issue 243 Pages 36-43  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000381544200007 Publication Date 2016-06-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0038-1098 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.554 Times cited 10 Open Access  
  Notes We gratefully acknowledge financial support from a GOA fund of the University of Antwerp. K.G. thanks the University of Antwerp for a PhD fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government – department EWI. Approved Most recent IF: 1.554  
  Call Number c:irua:134037 Serial 4085  
Permanent link to this record
 

 
Author Lu, J.B.; Schryvers, D. pdf  url
doi  openurl
  Title Microstructure and phase composition characterization in a Co38Ni33Al29 ferromagnetic shape memory alloy Type A1 Journal article
  Year 2016 Publication Materials characterization Abbreviated Journal Mater Charact  
  Volume 118 Issue 118 Pages 9-13  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Transmission electron microscopy was performed to investigate the microstructures of a secondary phase and its surrounding matrix in a Co38Ni33Al29 ferromagnetic shape memory alloy. The secondary phase shows a γ′ L12 structure exhibiting a dendritic morphology with enclosed B2 austenite regions while the matrix shows the L10 martensitic structure. A secondary phase-austenite-martensite sandwich structure with residual austenite ranging from several hundred nanometers to several micrometers wide is observed at the secondary phase-martensite interface due to the depletion of Co and enrichment of Al in the chemical gradient zone and the effect of the strong martensitic start temperature dependency of the element concentrations. The crystallographic orientation relationship of the secondary phase and the B2 austenite fits the Kurdjumov-Sachs relationship.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000383292000002 Publication Date 2016-05-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1044-5803 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.714 Times cited 3 Open Access  
  Notes J.B. Lu thanks the Belgian Science Ministry (Belspo) for support of his post-doctoral research stay at EMAT. We thank S. Sedlakova-Ignacova from the Institute of Physics in Prague, Czech Republic, for providing samples. Approved Most recent IF: 2.714  
  Call Number c:irua:133100 Serial 4071  
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Author Tinck, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Role of vibrationally excited HBr in a HBr/He inductively coupled plasma used for etching of silicon Type A1 Journal article
  Year 2016 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 49 Issue 49 Pages 245204  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this work, the role of vibrationally excited HBr (HBr(vib)) is computationally investigated for a HBr/He inductively coupled plasma applied for Si etching. It is found that at least 50% of all dissociations of HBr occur through HBr(vib). This additional dissociation pathway through HBr(vib) makes the plasma significantly more atomic. It also results in a slightly higher electron temperature (i.e. about 0.2 eV higher compared to simulation results where HBr(vib) is not included), as well as a higher gas temperature (i.e. about 50 K higher than without including HBr(vib)), due to the enhanced Franck–Condon heating through HBr(vib) dissociation,

at the conditions investigated. Most importantly, the calculated etch rate with HBr(vib) included in the model is a factor 3 higher than in the case without HBr(vib), due to the higher fluxes of etching species (i.e. H and Br), while the chemical composition of the wafer surface shows no significant difference. Our calculations clearly show the importance of including HBr(vib) for accurate modeling of HBr-containing plasmas.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000377427100020 Publication Date 2016-05-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited Open Access  
  Notes The Fund for Scientific Research Flanders (FWO) is acknowledged for financial support of this work (Grant no. 0880.212.840). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Prof. Mark Kushner is also gratefully acknowledged for the useful discussions and for providing the HPEM code. Approved Most recent IF: 2.588  
  Call Number c:irua:133457 Serial 4072  
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Author Batuk, D.; Tsirlin, A.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.; Hadermann, J.; Abakumov, A.M. pdf  doi
openurl 
  Title Bi(3n+1)Ti7Fe(3n-3)O(9n+11) Homologous Series: Slicing Perovskite Structure with Planar Interfaces Containing Anatase-like Chains Type A1 Journal article
  Year 2016 Publication Inorganic chemistry Abbreviated Journal Inorg Chem  
  Volume 55 Issue 55 Pages 1245-1257  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The n = 3-6 members of a new perovskite-based homologous series Bi(3n+1)Ti7Fe(3n-3)O(9n+11) are reported. The crystal structure of the n = 3 Bi10Ti7Fe6O38 member is refined using a combination of X-ray and neutron powder diffraction data (a = 11.8511(2) A, b = 3.85076(4) A, c = 33.0722(6) A, S.G. Immm), unveiling the partially ordered distribution of Ti(4+) and Fe(3+) cations and indicating the presence of static random displacements of the Bi and O atoms. All Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures are composed of perovskite blocks separated by translational interfaces parallel to the (001)p perovskite planes. The thickness of the perovskite blocks increases with n, while the atomic arrangement at the interfaces remains the same. The interfaces comprise chains of double edge-sharing (Fe,Ti)O6 octahedra connected to the octahedra of the perovskite blocks by sharing edges and corners. This configuration shifts the adjacent perovskite blocks relative to each other over a vector (1/2)[110]p and creates S-shaped tunnels along the [010] direction. The tunnels accommodate double columns of the Bi(3+) cations, which stabilize the interfaces owing to the stereochemical activity of their lone electron pairs. The Bi(3n+1)Ti7Fe(3n-3)O(9n+11) structures can be formally considered either as intergrowths of perovskite modules and polysynthetically twinned modules of the Bi2Ti4O11 structure or as intergrowths of the 2D perovskite and 1D anatase fragments. Transmission electron microscopy (TEM) on Bi10Ti7Fe6O38 reveals that static atomic displacements of Bi and O inside the perovskite blocks are not completely random; they are cooperative, yet only short-range ordered. According to TEM, the interfaces can be laterally shifted with respect to each other over +/-1/3a, introducing an additional degree of disorder. Bi10Ti7Fe6O38 is paramagnetic in the 1.5-1000 K temperature range due to dilution of the magnetic Fe(3+) cations with nonmagnetic Ti(4+). The n = 3, 4 compounds demonstrate a high dielectric constant of 70-165 at room temperature.  
  Address Center for Electrochemical Energy Storage, Skolkovo Institute of Science and Technology , Nobelya str. 3, 143026 Moscow, Russia  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000369356800031 Publication Date 2016-01-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0020-1669 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.857 Times cited 3 Open Access  
  Notes We are grateful to the Laboratory for Neutron Scattering and Imaging of Paul Scherrer Institut (LNS PSI, Villigen, Switzerland) for granting beam time at the HRPT diffrac- tometer and to Dr. Denis Sheptyakov for the technical support during the experiment. We are also grateful to Valery Verchenko for his help with magnetization measurements. The work has been supported by the Russian Science Foundation (grant 14-13-00680). A.A.T. was partly supported by the Federal Ministry for Education and Science through a Sofja Kovalevskaya Award of Alexander von Humboldt Foundation. Approved Most recent IF: 4.857  
  Call Number c:irua:132247 Serial 4073  
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Author Wee, L.H.; Meledina, M.; Turner, S.; Custers, K.; Kerkhofs, S.; Sree, S.P.; Gobechiya, E.; Kirschhock, C.E.A.; Van Tendeloo, G.; Martens, J.A. pdf  url
doi  openurl
  Title Anatase TiO2nanoparticle coating on porous COK-12 platelets as highly active and reusable photocatalysts Type A1 Journal article
  Year 2016 Publication RSC advances Abbreviated Journal Rsc Adv  
  Volume 6 Issue 6 Pages 46678-46685  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Nanoscale TiO2 photocatalysts are widely used for biomedical applications, self-cleaning processes and wastewater treatments. The impregnation/deposition of TiO2 nanoparticles is indispensable for facile handling and separation as well as the improvement of their photocatalytic performance. In the present study, ordered mesoporous COK-12 silica thin platelets with a high-aspect-ratio and rough surfaces are demonstrated as a potential nanoporous support for homogeneous TiO2 nanoparticle coatings with high loading up to 16.7 wt%. The photocatalytic composite of COK-12 platelets and TiO2 nanoparticles is characterized in detail by HRSEM, SAXS, XRD, N2 physisorption analysis, solid-state UV-vis spectroscopy, HAADF-STEM, EDX analysis, and electron tomography. HAADF-STEM-EDX and electron tomography studies reveal a homogeneous dispersion of nanosized TiO2 nanoparticles over COK-12 platelets. The final composite material with anatase TiO2 nanoparticles that demonstrate a blueshifted semiconductor band gap energy of 3.2 eV coated on a highly porous COK-12 support shows exceptional photocatalytic catalytic activity for photodegradation of organic dyes (rhodamine 6G and methylene blue) and an organic pollutant (1-adamantanol) under UV light radiation, outperforming the commercial P25 TiO2 (Degussa) catalyst.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000377254800070 Publication Date 2016-05-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.108 Times cited 6 Open Access  
  Notes L. H. W. and S. T. thanks the FWO-Vlaanderen for a postdoctoral research fellowships under contract number (12M1415N) and (G004613N), respectively. J. A.Mgratefully acknowledge nancial supports from Flemish Government (Long-term structural funding-Methusalem). Collaboration among universities was supported by the Belgium Government (IAP-PAI networking). Approved Most recent IF: 3.108  
  Call Number c:irua:133775 Serial 4074  
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Author Fedotov, S.S.; Kuzovchikov, S.M.; Khasanova, N.R.; Drozhzhin, O.A.; Filimonov, D.S.; Karakulina, O.M.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V. pdf  url
doi  openurl
  Title Synthesis, structure and electrochemical properties of LiNaCo0.5Fe0.5PO4F fluoride-phosphate Type A1 Journal article
  Year 2016 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem  
  Volume 242 Issue 242 Pages 70-77  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract LiNaCo 0.5 Fe 0.5 PO 4 F fluoride-phosphate was synthesized via conventional solid-state and novel freeze-drying routes. The crystal structure was refined based on neutron powder diffraction (NPD) data and validated by electron diffraction (ED) and high-resolution transmission electron microscopy (HRTEM). The alkali ions are ordered in LiNaCo 0.5 Fe 0.5 PO 4 F and the transition metals jointly occupy the same crystallographic sites. The oxidation state and oxygen coordination environment of the Fe atoms were verified by 57 Fe Mössbauer spectroscopy. Electrochemical tests of the LiNaCo 0.5 Fe 0.5 PO 4 F cathode material demonstrated a reversible activity of the Fe 3+ /Fe 2+ redox couple at the electrode potential near 3.4 V and minor activity of the Co 3+ /Co 2+ redox couple over 5 V vs Li/Li + . The material exhibits a good capacity retention in the 2.4÷4.6 V vs Li/Li + potential range with the delivered discharge capacity of more than 82% (theo.) regarding Fe 3+ /Fe 2+ .  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000383304900010 Publication Date 2016-02-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-4596 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.299 Times cited 1 Open Access  
  Notes The authors kindly thank Dr. O. A. Shlyakhtin for the assistance in the freeze-drying synthesis. We are grateful to the Laboratory for Neutron Scattering and Imaging (NLS) at the Paul Scherrer Institut (Villigen, Switzerland) for granting beam time at the HRPT diffractometer and to Dr. D. V. Sheptyakov for the technical support during the experiment. The work was partly supported by Russian Foundation for Basic Research (RFBR grant 13-03-00495a, 14-29-04064 ofim, 16-33-01131 mola), Skoltech Center for Electrochemical Energy Storage and Moscow State University Development Program up to 2020. J. Hadermann, O.M. Karakulina and A.M. Abakumov acknowledge support from FWO under grant G040116N. Approved Most recent IF: 2.299  
  Call Number c:irua:133776 Serial 4075  
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Author Zhang, F.; Batuk, M.; Hadermann, J.; Manfredi, G.; Mariën, A.; Vanmeensel, K.; Inokoshi, M.; Van Meerbeek, B.; Naert, I.; Vleugels, J. pdf  doi
openurl 
  Title Effect of cation dopant radius on the hydrothermal stability of tetragonal zirconia: Grain boundary segregation and oxygen vacancy annihilation Type A1 Journal article
  Year 2016 Publication Acta materialia Abbreviated Journal Acta Mater  
  Volume 106 Issue 106 Pages 48-58  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The hydrothermal aging stability of 3Y-TZP-xM2O3 (M = La, Nd, Sc) was investigated as a function of 0.02–5 mol% M2O3 dopant content and correlated to the overall phase content, t-ZrO2 lattice parameters, grain size distribution, grain boundary chemistry and ionic conductivity.

The increased aging stability with increasing Sc2O3 content and the optimum content of 0.4–0.6 mol% Nd2O3 or 0.2–0.4 mol% La2O3, resulting in the highest aging resistance, could be directly related to the constituent phases and the lattice parameters of the remaining tetragonal zirconia.

At low M2O3 dopant contents ≤0.4 mol%, the different aging behavior of tetragonal zirconia was attributed to the defect structure of the zirconia grain boundary which was influenced by the dopant cation radius. It was observed that the grain boundary ionic resistivity and the aging resistance followed the same trend: La3+ > Nd3+ > Al3+ > Sc3+, proving that hydrothermal aging is driven by the diffusion of water-derived mobile species through the oxygen vacancies. Accordingly, we elucidated the underlying mechanism by which a larger trivalent cation segregating at the zirconia grain boundary resulted in a higher aging resistance.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000371650300006 Publication Date 2016-01-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1359-6454 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.301 Times cited 37 Open Access  
  Notes The authors acknowledge the Research Fund of KU Leuven under project 0T/10/052 and the Fund for Scientific Research Flanders (FWO-Vlaanderen) under grant G.0431.10N. F. Zhang thanks the Research Fund of KU Leuven for her post-doctoral fellowship (PDM/15/153). Approved Most recent IF: 5.301  
  Call Number c:irua:132435 Serial 4076  
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Author Rizzo, F.; Augieri, A.; Angrisani Armenio, A.; Galluzzi, V.; Mancini, A.; Pinto, V.; Rufoloni, A.; Vannozzi, A.; Bianchetti, M.; Kursumovic, A.; MacManus-Driscoll, J.L.; Meledin, A.; Van Tendeloo, G.; Celentano, G. pdf  url
doi  openurl
  Title Enhanced 77K vortex-pinning in YBa2Cu3O7−x films with Ba2YTaO6 and mixed Ba2YTaO6 + Ba2YNbO6 nano-columnar inclusions with irreversibility field to 11T Type A1 Journal article
  Year 2016 Publication APL materials Abbreviated Journal Apl Mater  
  Volume 4 Issue 4 Pages 061101  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Pulsed laser deposited thin YBa2Cu3O7−x (YBCO) films with pinning additions of 5at.% Ba2YTaO6 (BYTO) were compared to films with 2.5at.% Ba2YTaO6 + 2.5at.% Ba2YNbO6 (BYNTO) additions. Excellent magnetic flux-pinning at 77 K was obtained with remarkably high irreversibility fields greater than 10T (YBCO-BYTO) and 11T (YBCO-BYNTO), representing the highest ever achieved values in YBCO films.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000379042400002 Publication Date 2016-06-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2166-532X ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.335 Times cited 19 Open Access  
  Notes This work was financially supported by EUROTAPES, a collaborative project funded by the European Commission’s Seventh Framework Program (FP7 / 2007-2013) under Grant Agreement no. 280432 Approved Most recent IF: 4.335  
  Call Number c:irua:133785 Serial 4077  
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Author Pahlke, P.; Lao, M.; Eisterer, M.; Meledin, A.; Van Tendeloo, G.; Hanisch, J.; Sieger, M.; Usoskin, A.; Stromer, J.; Holzapfel, B.; Schultz, L.; Huhne, R. pdf  url
doi  openurl
  Title Reduced Anisotropy and Enhanced In-Field Performance of Thick BaHfO3-Doped Films on ABAD-YSZ Templates Type A1 Journal article
  Year 2016 Publication IEEE transactions on applied superconductivity Abbreviated Journal  
  Volume 26 Issue 26 Pages 1-4  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Pure and 6 mol% BaHfO3 (BHO) doped YBa2Cu3O7-δ (YBCO) films were prepared on CeO2-buffered ABAD-YSZ templates by pulsed laser deposition. The self-field Jc at 77 K reaches 1.1 MA/cm² in the doped sample compared to 2.5 MA/cm² in pure YBCO, at a film thickness of around 1 μm. Above a magnetic field of 2.2 T along B||c, Jc of the BHO-doped sample exceeds the Jc of the undoped film. The maximum pinning force density (FP,max) reaches a value of around 3 GN/cm² for both samples, but B(FP,max) increases from 1.4 T (pure) to a value of 2.9 T (BHO:YBCO). The Jc anisotropy curves of the doped sample show a large and broad peak at B||c and a strongly reduced anisotropy at all temperatures and fields compared to the pure sample. A complex defect structure with YBa2Cu4O8 intergrowths, Y2O3 precipitates and BHO nanocolumns with a fanshaped structure is observed by TEM investigations, which can explain the measured Jc(B,θ) behavior.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000376189700001 Publication Date 2016-03-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1051-8223 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 14 Open Access  
  Notes This work was supported by EUROTAPES, a collaborative project funded by the European Union’s Seventh Framework Program (FP7 / 2007 – 2013) under Grant Agreement n.280432. Approved Most recent IF: NA  
  Call Number c:irua:133779 Serial 4078  
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Author Sieger, M.; Pahlke, P.; Hanisch, J.; Sparing, M.; Bianchetti, M.; MacManus-Driscoll, J.; Lao, M.; Eisterer, M.; Meledin, A.; Van Tendeloo, G.; Nast, R.; Schultz, L.; Holzapfel, B.; Huhne, R. pdf  url
doi  openurl
  Title Ba2Y(Nb/Ta)O6–Doped YBCO Films on Biaxially Textured Ni–5at.% W Substrates Type A1 Journal article
  Year 2016 Publication IEEE transactions on applied superconductivity Abbreviated Journal  
  Volume 26 Issue 26 Pages 1-5  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The incorporation of nanoscaled pinning centers in superconducting YBa2Cu3O7-d (YBCO) films is one of the core topics to enhance the critical current density Jc(B, Q) of coated conductors. The mixed double-perovskite Ba2Y(Nb/Ta)O6 (BYNTO) can be grown in nanosized columns parallel the YBCO c-axis and in step-like patterns, making it customizable to meet specific working conditions (T, B, Q). We compare a 1.6 μm thick film of pure YBCO and a similar film with additional 5 mol% of BYNTO, grown by pulsed laser deposition with a growth rate of 1.6 nm/s on buffered biaxially textured Ni-5at.% W tape. Our doped sample shows nanosized BYNTO columns parallel cYBCO and plates in the ab-plane containing Y, Nb and Ta. An improved homogeneity of the critical current density Jc over the sample was evaluated from trapped field profiles measured with a scanning Hall probe microscope. The mean Jc in rolling direction of the tape is 1.8 MA/cm² (77 K, self-field) and doubles the value of the undoped sample. Angular dependent measurements of the critical current density, Jc(Q), show a decreased anisotropy of the doped film for various magnetic fields at 77 K as well as 64 K.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000375581500001 Publication Date 2016-03-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1051-8223 ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 6 Open Access  
  Notes This work was supported by EUROTAPES, a collaborative project funded by the European Commission’s Seventh Framework Program (FP7 / 2007 – 2013) under Grant Agreement n.280432. Approved Most recent IF: NA  
  Call Number c:irua:133781 Serial 4079  
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