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Author Singh, V.; Mehta, B.R.; Sengar, S.K.; Karakulina, O.M.; Hadermann, J.; Kaushal, A. pdf  doi
openurl 
  Title Achieving independent control of core diameter and carbon shell thickness in Pd-C core–shell nanoparticles by gas phase synthesis Type A1 Journal article
  Year 2017 Publication Nanotechnology Abbreviated Journal Nanotechnology  
  Volume 28 Issue 29 Pages 295603  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Pd-C core–shell nanoparticles with independently controllable core size and shell thickness are grown by gas phase synthesis. First, the core size is selected by electrical mobility values of charged particles, and second, the shell thickness is controlled by the concentration of carbon precursor gas. The carbon shell grows by adsorption of carbon precursor gas molecules on the surface of nanoparticles, followed by sintering. The presence of a carbon shell on Pd nanoparticles is potentially important in hydrogen-related applications operating at high temperatures or in catalytic reactions in acidic/aqueous environments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000404633200002 Publication Date 2017-06-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.44 Times cited 1 Open Access Not_Open_Access  
  Notes VS is thankful to the All India Council for Technical Education, India, for providing assistantship under its Quality Improvement Programme. BRM gratefully acknowledges the support of the Nanomission Programme of the Department of Science and Technology (DST), India and Schlumberger Chair Professorship. BRM would also like to acknowledge the support from the project funded by BRNS, DAE, India. Approved Most recent IF: 3.44  
  Call Number EMAT @ emat @c:irua:144831 Serial (up) 4712  
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Author Longo, R.; Ferrarotti, M.; Garcia Sánchez, C.; Derudi, M.; Parente, A. pdf  doi
openurl 
  Title Advanced turbulence models and boundary conditions for flows around different configurations of ground-mounted buildings Type A1 Journal article
  Year 2017 Publication Journal of wind engineering and industrial aerodynamics Abbreviated Journal J Wind Eng Ind Aerod  
  Volume 167 Issue Pages 160-182  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract When dealing with Atmospheric Boundary Layer (ABL) simulations, commercial computational fluid dynamics (CFD) acquires a strategic resonance. Thanks to its good compromise between accuracy of results and calculation time, RANS still represents a valid alternative to more resource-demanding methods. However, focusing on the models' performances in urban studies, LES generally outmatches RANS results, even if the former is at least one order of magnitude more expensive. Consequently, the present work aims to propose a variety of approaches meant to solve some of the major problems linked to RANS simulations and to further improve its accuracy in typical urban contexts. All of these models are capable of switching from an undisturbed flux formulation to a disturbed one through a local deviation or a marker function. For undisturbed flows, a comprehensive approach is adopted, solving the issue of the erroneous stream-wise gradients affecting the turbulent profiles. Around obstacles, Non-Linear Eddy-Viscosity closures are adopted, due to their prominent capability in capturing the anisotropy of turbulence. The purpose of this work is then to propose a new Building Influence Area concept and to offer more affordable alternatives to LES simulations without sacrificing a good grade of accuracy.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000405766600013 Publication Date 2017-05-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0167-6105 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.049 Times cited 9 Open Access Not_Open_Access  
  Notes ; ; Approved Most recent IF: 2.049  
  Call Number UA @ lucian @ c:irua:145191 Serial (up) 4713  
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Author Vladimirova, S.A.; Rumyantseva, M.N.; Filatova, D.G.; Chizhov, A.S.; Khmelevsky, N.O.; Konstantinova, E.A.; Kozlovsky, V.F.; Marchevsky, A.V.; Karakulina, O.M.; Hadermann, J.; Gaskov, A.M. pdf  doi
openurl 
  Title Cobalt location in p-CoOxIn-SnO2 nanocomposites : correlation with gas sensor performances Type A1 Journal article
  Year 2017 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd  
  Volume 721 Issue Pages 249-260  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Nanocomposites CoOx/SnO2 based on tin oxide powders with different crystallinity have been prepared by wet chemical synthesis and characterized in detail by ICP-MS, XPS, EPR, XRD, HAADF-STEM imaging and EDX-STEM mapping. It was shown that cobalt is distributed differently between the bulk and surface of SnO2 nanocrystals, which depends on the crystallinity of the SnO2 matrix. The measurements of gas sensor properties have been carried out during exposure to CO (10 ppm), and H2S (2 ppm) in dry air. The decrease of sensor signal toward CO was attributed to high catalytic activity of Co3O4 leading to oxidation of carbon monoxide entirely on the surface of catalyst particles. The formation of a p-CoOx/n-SnO2 heterojunction results in high sensitivity of nanocomposites in H2S detection. The conductance significantly changed in the presence of H2S, which was attributed to the formation of metallic cobalt sulfide and removal of the p – n junction. (C) 2017 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos Publication Date  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0925-8388 ISBN Additional Links UA library record; ; WoS full record; WoS citing articles  
  Impact Factor 3.133 Times cited Open Access Not_Open_Access: Available from 10.10.2019  
  Notes ; This work was supported by ERA-Net.Plus grant N 096 FON-SENS. EPR experiments were performed using the facilities of the Collective Use Center at the Moscow State University. ; Approved Most recent IF: 3.133  
  Call Number UA @ lucian @ c:irua:145142 Serial (up) 4714  
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Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. doi  openurl
  Title Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 121 Issue 29 Pages 15687-15695  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000406726200022 Publication Date 2017-06-27  
  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 5 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.536  
  Call Number UA @ lucian @ c:irua:145195 Serial (up) 4715  
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Author Van der Donck, M.; Zarenia, M.; Peeters, F.M. pdf  url
doi  openurl
  Title Excitons and trions in monolayer transition metal dichalcogenides : a comparative study between the multiband model and the quadratic single-band model Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 3 Pages 035131  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The electronic and structural properties of excitons and trions in monolayer transition metal dichalcogenides are investigated using both a multiband and a single- band model. In the multiband model we construct the excitonic Hamiltonian in the product base of the single-particle states at the conduction and valence band edges. We decouple the corresponding energy eigenvalue equation and solve the resulting differential equation self-consistently, using the finite element method (FEM), to determine the energy eigenvalues and the wave functions. As a comparison, we also consider the simple single-band model which is often used in numerical studies. We solve the energy eigenvalue equation using the FEM as well as with the stochastic variational method (SVM) in which a variational wave function is expanded in a basis of a large number of correlated Gaussians. We find good agreement between the results of both methods, as well as with other theoretical works for excitons, and we also compare with available experimental data. For trions the agreement between both methods is not as good due to our neglect of angular correlations when using the FEM. Finally, when comparing the two models, we see that the presence of the valence bands in the mutiband model leads to differences with the single- band model when (interband) interactions are strong.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000405706600005 Publication Date 2017-07-18  
  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 50 Open Access  
  Notes ; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for MVDD. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145209 Serial (up) 4716  
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Author Sevik, C.; Wallbank, J.R.; Gulseren, O.; Peeters, F.M.; Çakir, D. pdf  doi
openurl 
  Title Gate induced monolayer behavior in twisted bilayer black phosphorus Type A1 Journal article
  Year 2017 Publication 2D materials Abbreviated Journal 2D Mater  
  Volume 4 Issue 3 Pages 035025  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic properties of bilayer black phosphorus with an interlayer twist angle of 90 degrees. These calculations are complemented with a simple (k) over right arrow . (p) over right arrow model which is able to capture most of the low energy features and is valid for arbitrary twist angles. The electronic spectrum of 90 degrees twisted bilayer black phosphorus is found to be x-y isotropic in contrast to the monolayer. However x-y anisotropy, and a partial return to monolayer-like behavior, particularly in the valence band, can be induced by an external out-of-plane electric field. Moreover, the preferred hole effective mass can be rotated by 90 degrees simply by changing the direction of the applied electric field. In particular, a +0.4 (-0.4) V angstrom(1) out-of-plane electric field results in a similar to 60% increase in the hole effective mass along the y (x) axis and enhances the m(y)*/m(x)* (m(x)*/m(y)*) ratio as much as by a factor of 40. Our DFT and (k) over right arrow . (p) over right arrow simulations clearly indicate that the twist angle in combination with an appropriate gate voltage is a novel way to tune the electronic and optical properties of bilayer phosphorus and it gives us a new degree of freedom to engineer the properties of black phosphorus based devices.  
  Address  
  Corporate Author Thesis  
  Publisher IOP Publishing Place of Publication Bristol Editor  
  Language Wos 000406926600001 Publication Date 2017-08-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.937 Times cited 13 Open Access  
  Notes ; This work was supported by the bilateral project between the The Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from TUBITAK (Grant No. 115F024), ERC Synergy grant Hetero2D and the EU Graphene Flagship Project. We also thank Vladimir Fal'ko for helpful discussions. ; Approved Most recent IF: 6.937  
  Call Number UA @ lucian @ c:irua:145151 Serial (up) 4717  
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Author Milovanović, S.P.; Tadic, M.Z.; Peeters, F.M. doi  openurl
  Title Graphene membrane as a pressure gauge Type A1 Journal article
  Year 2017 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 111 Issue 4 Pages 043101  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Straining graphene results in the appearance of a pseudo-magnetic field which alters its local electronic properties. Applying a pressure difference between the two sides of the membrane causes it to bend/bulge resulting in a resistance change. We find that the resistance changes linearly with pressure for bubbles of small radius while the response becomes non-linear for bubbles that stretch almost to the edges of the sample. This is explained as due to the strong interference of propagating electronic modes inside the bubble. Our calculations show that high gauge factors can be obtained in this way which makes graphene a good candidate for pressure sensing. Published by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000406779700035 Publication Date 2017-07-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 11 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem program, the Erasmus+ programme, and the Serbian Ministry of Education, Science and Technological Development. ; Approved Most recent IF: 3.411  
  Call Number UA @ lucian @ c:irua:145202 Serial (up) 4718  
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Author Bartolome, E.; Cayado, P.; Solano, E.; Mocuta, C.; Ricart, S.; Mundet, B.; Coll, M.; Gazquez, J.; Meledin, A.; Van Tendeloo, G.; Valvidares, S.M.; Herrero-Martin, J.; Gargiani, P.; Pellegrin, E.; Magen, C.; Puig, T.; Obradors, X. pdf  doi
openurl 
  Title Hybrid YBa2Cu3O7 superconducting-ferromagnetic nanocomposite thin films prepared from colloidal chemical solutions Type A1 Journal article
  Year 2017 Publication Advanced Electronic Materials Abbreviated Journal Adv Electron Mater  
  Volume 3 Issue 7 Pages 1700037  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract High T-c superconductor-ferromagnetic heterostructures constitute an appealing playground to study the interplay between flux vortices and magnetic moments. Here, the capability of a solution-derived route to grow hybrid YBa2Cu3O7-ferromagnetic nanocomposite epitaxial thin films from preformed spinel ferrite (MFe2O4, M = Mn, Co) nanoparticles (NPs) is explored. The characterization, performed using a combination of structural and magnetic techniques, reveals the complexity of the resulting nanocomposites. Results show that during the YBCO growth process, most of the NPs evolve to ferromagnetic double-perovskite (DP) phases (YBaCu2-x-yFexCoyO5/YBaCoFeO5), while a residual fraction of preformed ferrite NPs may remain in the YBCO matrix. Magnetometry cycles reflect the presence of ferromagnetic structures associated to the DPs embedded in the superconducting films. In addition, a superparamagnetic signal that may be associated with a diluted system of ferromagnetic clusters around complex defects has been detected, as previously observed in standard YBCO films and nanocomposites. The hybrid nanocomposites described in this work will allow studying several fundamental issues like the nucleation of superconductivity and the mechanisms of magnetic vortex pinning in superconducting/ferromagnetic heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000405205300010 Publication Date 2017-05-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2199-160x ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.193 Times cited 7 Open Access Not_Open_Access  
  Notes ; The authors acknowledge financial support from Spanish Ministry of Economy and Competitiveness through the “Severo Ochoa” Programme for Centres of Excellence in R& D (SEV-2015-0496), CONSOLIDER Excellence Network (MAT2015-68994-REDC), COACHSUPENERGY project (MAT2014-51778-C21-R, cofinanced by the European Regional Development Fund), and from the Catalan Government with 2014-SGR753 and Xarmae. Some of the electron microscopy work has also been conducted in the Laboratorio de Microscopias Avanzadas (LMA) at Instituto de Nanociencia de Aragcn (INA) at the University of Zaragoza. Part of the electron microscopy work in EMAT group ( University of Antwerp) was performed within the framework of the EUROTAPES project (FP7-NMP. 2011.2.2-1 Grant No. 280432), funded by the European Union. Work at INA-LMA was supported by NanoAraCat. Research at UCM (J.S.) was supported by the ERC starting Investigator Award, Grant No. 239739 STEMOX and Juan de la Cierva Program JCI2011-09428 (MICINN-Spain). The XMCD experiments were performed at the BOREAS beamline of the ALBA Synchrotron Light Facility with the collaboration of ALBA staff. The authors would like to thank SOLEIL synchrotron for allocating beamtime and the DiffAbs beamline staff for help during the experiments. ; Approved Most recent IF: 4.193  
  Call Number UA @ lucian @ c:irua:144852 Serial (up) 4719  
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Author Embon, L.; Anahory, Y.; Jelić, Z.L.; Lachman, E.O.; Myasoedov, Y.; Huber, M.E.; Mikitik, G.P.; Silhanek, A.V.; Milošević, M.V.; Gurevich, A.; Zeldov, E. url  doi
openurl 
  Title Imaging of super-fast dynamics and flow instabilities of superconducting vortices Type A1 Journal article
  Year 2017 Publication Nature communications Abbreviated Journal Nat Commun  
  Volume 8 Issue Pages 85  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Quantized magnetic vortices driven by electric current determine key electromagnetic properties of superconductors. While the dynamic behavior of slow vortices has been thoroughly investigated, the physics of ultrafast vortices under strong currents remains largely unexplored. Here, we use a nanoscale scanning superconducting quantum interference device to image vortices penetrating into a superconducting Pb film at rates of tens of GHz and moving with velocities of up to tens of km/s, which are not only much larger than the speed of sound but also exceed the pair-breaking speed limit of superconducting condensate. These experiments reveal formation of mesoscopic vortex channels which undergo cascades of bifurcations as the current and magnetic field increase. Our numerical simulations predict metamorphosis of fast Abrikosov vortices into mixed Abrikosov-Josephson vortices at even higher velocities. This work offers an insight into the fundamental physics of dynamic vortex states of superconductors at high current densities, crucial for many applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000405900400002 Publication Date 2017-07-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited 124 Open Access  
  Notes ; We would like to thank M.L. Rappaport for fruitful discussions and technical support. This work was supported by the US-Israel Binational Science Foundation (BSF) grant No. 2014155 and the Israel Science Foundation grant No. 132/14. A.G. was also supported by the United States Department of Energy under Grant No. DE-SC0010081. M.V.M. acknowledges support from Research Foundation-Flanders (FWO). The work of Z.L.J. and A.V.S. was partially supported by “Mandat d'Impulsion Scientifique” MIS F.4527.13 of the F.R.S.-FNRS. This work benefited from the support of COST action MP-1201. ; Approved Most recent IF: 12.124  
  Call Number UA @ lucian @ c:irua:144832 Serial (up) 4720  
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Author Kong, X.; Li, L.; Leenaerts, O.; Liu, X.-J.; Peeters, F.M. url  doi
openurl 
  Title New group-V elemental bilayers : a tunable structure model with four-, six-, and eight-atom rings Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 3 Pages 035123  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional group-V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group-V elements (Bi, Sb, As). Our study reveals the dynamical stability of four-, six-, and eight-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling in Bi atoms. Moreover, we demonstrate the possibility of tuning the properties of these materials by enhancing the ratio of six-atom rings to four-and eight-atom rings, which results in wider nontrivial band gaps and lower formation energies.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000405363900005 Publication Date 2017-07-14  
  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 14 Open Access  
  Notes ; This work is supported by Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), National Natural Science Foundation of China (NSFC) ( No. 11574008), the Thousand-Young-Talent Program of China, and the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:144834 Serial (up) 4721  
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Author Domingos, J.L.C.; Peeters, F.M.; Ferreira, W.P. pdf  doi
openurl 
  Title Self-assembly of rigid magnetic rods consisting of single dipolar beads in two dimensions Type A1 Journal article
  Year 2017 Publication Physical review E Abbreviated Journal Phys Rev E  
  Volume 96 Issue 1 Pages 012603  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Molecular dynamics simulations are used to investigate the structural properties of a two-dimensional ensemble of magnetic rods, which are modeled as aligned single dipolar beads. The obtained self-assembled configurations can be characterized as (1) clusters, (2) percolated, and (3) ordered structures, and their structural properties are investigated in detail. By increasing the aspect ratio of the magnetic rods, we show that the percolation transition is suppressed due to the reduced mobility of the rods in two dimensions. Such a behavior is opposite to the one observed in three dimensions. A magnetic bulk phase is found with local ferromagnetic order and an unusual nonmonotonic behavior of the nematic order is observed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000405713900014 Publication Date 2017-07-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-0045;2470-0053; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited 8 Open Access  
  Notes ; This work was supported by the Brazilian agencies FUNCAP, CAPES, program Science without borders, and CNPq (Project No. 400748/2013-4), the joint CNPq-FWO bilateral project, and the Flemish Science Foundation (FWO-V1). ; Approved Most recent IF: 2.366  
  Call Number UA @ lucian @ c:irua:145210 Serial (up) 4723  
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Author Ghorbanfekr-Kalashami, H.; Peeters, F.M.; Novoselov, K.S.; Neek-Amal, M. pdf  url
doi  openurl
  Title Spatial design and control of graphene flake motion Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 6 Pages 060101  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000406860300001 Publication Date 2017-08-04  
  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 3 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. M.N.-A. was supported by Iran National Science Foundation (INSF). K.S.N. was supported by the EU Graphene Flagship Program, European Research Council Synergy Grant Hetero2D, the Royal Society, Engineering and Physical Research Council (UK), US Army Research Office. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145166 Serial (up) 4724  
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Author Bal, K.M.; Cautereels, J.; Blockhuys, F. pdf  url
doi  openurl
  Title Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R2P-N=S=N-PR2 and R2P-N=S=N-AsR2 Type A1 Journal article
  Year 2017 Publication Journal of molecular structure Abbreviated Journal J Mol Struct  
  Volume 1132 Issue Pages 102-108  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000393254400015 Publication Date 2016-08-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-2860 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.753 Times cited Open Access Not_Open_Access: Available from 03.10.2019  
  Notes Approved Most recent IF: 1.753  
  Call Number UA @ lucian @ c:irua:145533 Serial (up) 4726  
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Author Ata, I.; Ben Dkhil, S.; Pfannmoeller, M.; Bals, S.; Duche, D.; Simon, J.-J.; Koganezawa, T.; Yoshimoto, N.; Videlot-Ackermann, C.; Margeat, O.; Ackermann, J.; Baeuerle, P. url  doi
openurl 
  Title The influence of branched alkyl side chains in A-D-A oligothiophenes on the photovoltaic performance and morphology of solution-processed bulk-heterojunction solar cells Type A1 Journal article
  Year 2017 Publication Organic chemistry frontiers : an international journal of organic chemistry Abbreviated Journal Org Chem Front  
  Volume 4 Issue 4 Pages 1561-1573  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Besides providing sufficient solubility, branched alkyl chains also affect the film-forming and packing properties of organic semiconductors. In order to avoid steric hindrance as it is present in wide-spread alkyl chains comprising a branching point position at the C2-position, i.e., 2-ethylhexyl, the branching point can be moved away from the pi-conjugated backbone. In this report, we study the influence of the modification of the branching point position from the C2-position in 2-hexyldecylamine (1) to the C4-position in 4-hexyldecylamine (2) connected to the central dithieno[3,2-b: 2', 3'-d] pyrrole (DTP) moiety in a well-studied A-D-A oligothiophene on the optoelectronic properties and photovoltaic performance in solution- processed bulk heterojunction solar cells (BHJSCs) with [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor material. Post-treatment of the photoactive layers is performed via solvent vapor annealing (SVA) in order to improve the film microstructure of the bulk heterojunction. The time evolution of nanoscale morphological changes is followed by combining scanning transmission electron microscopy with low-energy-loss spectroscopic imaging (STEM-SI), solid-state absorption spectroscopy, and two-dimensional grazing incidence X-ray diffraction (2D-GIXRD). Our results show an improvement of the photovoltaic performance that is dependent on the branching point position in the donor oligomer. Optical spacers are utilized to increase light absorption inside the co-oligomer 2-based BHJSCs leading to increased power conversion efficiencies (PCEs) of 8.2% when compared to the corresponding co-oligomer 1-based devices. A STEM-SI analysis of the respective device cross-sections of active layers containing 1 and 2 as donor materials indeed reveals significant differences in their respective active layer morphologies.  
  Address  
  Corporate Author Thesis  
  Publisher RSC Publishing Place of Publication London Editor  
  Language Wos 000406374800013 Publication Date 2017-05-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2052-4129 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.955 Times cited 24 Open Access OpenAccess  
  Notes ; We acknowledge financial support by the European Commission under the project “SUNFLOWER” (FP7-ICT-2011-7, grant number: 287594) and S.B. acknowledges the ERC Starting Grant Colouratoms (335078). ; Approved Most recent IF: 4.955  
  Call Number UA @ lucian @ c:irua:145176UA @ admin @ c:irua:145176 Serial (up) 4727  
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Author Zhou, Y.; Ramaneti, R.; Anaya, J.; Korneychuk, S.; Derluyn, J.; Sun, H.; Pomeroy, J.; Verbeeck, J.; Haenen, K.; Kuball, M. doi  openurl
  Title Thermal characterization of polycrystalline diamond thin film heat spreaders grown on GaN HEMTs Type A1 Journal article
  Year 2017 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 111 Issue 4 Pages 041901  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Polycrystalline diamond (PCD) was grown onto high-k dielectric passivated AlGaN/GaN-on-Si high electron mobility transistor (HEMT) structures, with film thicknesses ranging from 155 to 1000 nm. Transient thermoreflectance results were combined with device thermal simulations to investigate the heat spreading benefit of the diamond layer. The observed thermal conductivity (k(Dia)) of PCD films is one-to-two orders of magnitude lower than that of bulk PCD and exhibits a strong layer thickness dependence, which is attributed to the grain size evolution. The films exhibit a weak temperature dependence of k(Dia) in the measured 25-225 degrees C range. Device simulation using the experimental jDia and thermal boundary resistance values predicts at best a 15% reduction in peak temperature when the source-drain opening of a passivated AlGaN/GaN-on-Si HEMT is overgrown with PCD. Published by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000406779700008 Publication Date 2017-07-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 78 Open Access Not_Open_Access  
  Notes ; The authors are grateful to Professor Michael Uren and Dr. Roland B. Simon (University of Bristol) for helpful discussions and to Dr. Sien Drijkoningen (Hasselt University) for taking the SEM micrographs. This work was in part supported by DARPA under Contract No. FA8650-15-C-7517, monitored by Dr. Avram Bar Cohen and Dr. John Blevins, and supported by Dr. Joseph Maurer and Dr. Abirami Sivananthan. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of DARPA. Y.Z. acknowledges China Scholarship Council for the financial support. S.K. and J.V. acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N “Charge ordering.” ; Approved Most recent IF: 3.411  
  Call Number UA @ lucian @ c:irua:145203 Serial (up) 4728  
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Author Lundeberg, M.B.; Gao, Y.; Asgari, R.; Tan, C.; Van Duppen, B.; Autore, M.; Alonso-Gonzalez, P.; Woessner, A.; Watanabe, K.; Taniguchi, T.; Hillenbrand, R.; Hone, J.; Polini, M.; Koppens, F.H.L. pdf  doi
openurl 
  Title Tuning quantum nonlocal effects in graphene plasmonics Type A1 Journal article
  Year 2017 Publication Science Abbreviated Journal Science  
  Volume 357 Issue 6347 Pages 187-190  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The response of electron systems to electrodynamic fields that change rapidly in space is endowed by unique features, including an exquisite spatial nonlocality. This can reveal much about the materials' electronic structure that is invisible in standard probes that use gradually varying fields. Here, we use graphene plasmons, propagating at extremely slow velocities close to the electron Fermi velocity, to probe the nonlocal response of the graphene electron liquid. The near-field imaging experiments reveal a parameter-free match with the full quantum description of the massless Dirac electron gas, which involves three types of nonlocal quantum effects: single-particle velocity matching, interaction-enhanced Fermi velocity, and interaction-reduced compressibility. Our experimental approach can determine the full spatiotemporal response of an electron system.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000405391700042 Publication Date 2017-07-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0036-8075; 1095-9203 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 37.205 Times cited 87 Open Access  
  Notes ; F.H.L.K., M.P., and R.H. acknowledge support by the European Union Seventh Framework Programme under grant agreement no. 696656 Graphene Flagship. M. P. acknowledges support by Fondazione Istituto Italiano di Tecnologia. F. H. L. K. acknowledges financial support from the European Union Seventh Framework Programme under the ERC starting grant (307806, CarbonLight) and project GRASP (FP7-ICT-2013-613024-GRASP). F. H. L. K. acknowledges support from the Spanish Ministry of Economy and Competitiveness, through the “ Severo Ochoa” Programme for Centres of Excellence in R& D (SEV-2015-0522), support by Fundacio Cellex Barcelona, CERCA Programme/Generalitat de Catalunya, the Mineco grants Ramon y Cajal (RYC-2012-12281), Plan Nacional (FIS2013-47161-P and FIS2014-59639-JIN), and support from the Government of Catalonia through the SGR grant (2014-SGR-1535). R. H. acknowledges support from the Spanish Ministry of Economy and Competitiveness (national project MAT-2015-65525-R). P. A-G. acknowledges financial support from the national project FIS2014-60195-JIN and the ERC starting grant 715496, 2DNANOPTICA. K. W. and T. T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan, and JSPS KAKENHI grant numbers JP26248061, JP15K21722, and JP25106006. Y. G., C. T., and J. H. acknowledge support from the U. S. Office of Naval Research N00014-13-1-0662. C. T. was supported under contract FA9550-11-C-0028 and awarded by the Department of Defense, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a. This research used resources of the Center for Functional Nanomaterials, which is a U. S. Department of Energy Office of Science Facility at Brookhaven National Laboratory under contract no. DE-SC0012704. B. V. D. acknowledges support from the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. M. P. is extremely grateful for the financial support granted by ICFO during a visit in August 2016. This work used open source software (www. python. org, www. matplotlib. org, and www. blender. org). R. H. is cofounder of Neaspec GmbH, a company producing scattering-type scanning near-field optical microscope systems such as the ones used in this study. All other authors declare no competing financial interests. ; Approved Most recent IF: 37.205  
  Call Number UA @ lucian @ c:irua:144833 Serial (up) 4730  
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Author González-Rubio, G.; de Oliveira, T.M.; Altantzis, T.; La Porta, A.; Guerrero-Martínez, A.; Bals, S.; Scarabelli, L.; Liz-Marzán, L.M. pdf  url
doi  openurl
  Title Disentangling the effect of seed size and crystal habit on gold nanoparticle seeded growth Type A1 Journal article
  Year 2017 Publication Chemical communications Abbreviated Journal Chem Commun  
  Volume 53 Issue 53 Pages 11360-11363  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Oxidative etching was used to produce gold seeds of different sizes and crystal habits. Following detailed characterization, the seeds were grown under different conditions. Our results bring new insights toward understanding the effect of size and crystallinity on the growth of anisotropic particles, whilst identifying guidelines for the optimisation of new synthetic protocols of predesigned seeds.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000412814900019 Publication Date 2017-09-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1359-7345 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.319 Times cited 29 Open Access OpenAccess  
  Notes This work was funded by the Spanish MINECO (grant # MAT2013-46101-R, Ramon y Cajal fellowship to A. G.-M. and FPI fellowship to G. G.-R.). Financial support is acknowledged from the European Commission (EUSMI, 731019). S. B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS). T. A. acknowledges a postdoctoral grant from Research Foundation Flanders (FWO, Belgium). ECAS_Sara (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 6.319  
  Call Number EMAT @ emat @c:irua:146101UA @ admin @ c:irua:146101 Serial (up) 4734  
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Author Saberi-Pouya, S.; Vazifehshenas, T.; Salavati-fard, T.; Farmanbar, M. url  doi
openurl 
  Title Anisotropic hybrid excitation modes in monolayer and double-layer phosphorene on polar substrates Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 11 Pages 115402  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate the anisotropic hybrid surface optical (SO) phonon-plasmon dispersion relations in monolayer and double-layer phosphorene systems located on the polar substrates, such as SiO2, h-BN, and Al2O3. We calculate these hybrid modes by using the dynamical dielectric function in the random phase approximation in which the electron-electron interaction and long-range electric field generated by the substrate SO phonons via Frohlich interaction are taken into account. In the long-wavelength limit, we obtain some analytical expressions for the hybrid SO phonon-plasmon dispersion relations which agree with those obtained from the loss function. Our results indicate a strong anisotropy in SO phonon-plasmon modes, which are stronger along the light-mass direction in our heterostructures. Furthermore, we find that the type of substrate has a significant effect on the dispersion relations of the coupled modes. Importantly, the hybrid excitations are apparently sensitive to the misalignment and separation between layers in double-layer phosphorene.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000408826200004 Publication Date 2017-09-01  
  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 6 Open Access  
  Notes ; ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145665 Serial (up) 4737  
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Author Zebrowski, D.P.; Peeters, F.M.; Szafran, B. url  doi
openurl 
  Title Double quantum dots defined in bilayer graphene Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 3 Pages 035434  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Artificial molecular states of double quantum dots defined in bilayer graphene are studied with the atomistic tight-binding method and its low-energy continuum approximation. We indicate that the extended electron wave functions have opposite parities on sublattices of the layers and that the ground-state wave-function components change from bonding to antibonding with the interdot distance. In the weak-coupling limit, the one most relevant for quantum dots defined electrostatically, the signatures of the interdot coupling include, for the two-electron ground state, formation of states with symmetric or antisymmetric spatial wave functions split by the exchange energy. In the high-energy part of the spectrum the states with both electrons in the same dot are found with the splitting of energy levels corresponding to simultaneous tunneling of the electron pair from one dot to the other.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000406284200005 Publication Date 2017-07-26  
  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 6 Open Access  
  Notes ; ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145758 Serial (up) 4739  
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Author Sathiya, M.; Thomas, J.; Batuk, D.; Pimenta, V.; Gopalan, R.; Tarascon, J.-M. pdf  doi
openurl 
  Title Dual stabilization and sacrificial effect of Na2CO3 for increasing capacities of Na-Ion cells based on P2-NaxMO2 electrodes Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume 29 Issue 14 Pages 5948-5956  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Sodium ion battery technology is gradually advancing and can be viewed as a viable alternative to lithium ion batteries in niche applications. One of the promising positive electrode candidates is P2 type layered sodium transition metal oxide, which offers attractive sodium ion conductivity. However, the reversible capacity of P2 phases is limited by the inability to directly synthesize stoichiometric compounds with a sodium to transition metal ratio equal to 1. To alleviate this issue, we report herein the in situ synthesis of P2-NaxO2 (x <= 0.7, M = transition metal ions)-Na2CO3 composites. We find that sodium carbonate acts as a sacrificial salt, providing Na+ ion to increase the reversible capacity of the P2 phase in sodium ion full cells, and also as a useful additive that stabilizes the formation of P2 over competing P3 phases. We offer a new phase diagram for tuning the synthesis of the P2 phase under various experimental conditions and demonstrate, by in situ XRD analysis, the role of Na2CO3 as a sodium reservoir in full sodium ion cells. These results provide insights into the practical use of P2 layered materials and can be extended to a variety of other layered phases.  
  Address  
  Corporate Author Thesis  
  Publisher American Chemical Society Place of Publication Washington, D.C Editor  
  Language Wos 000406573200026 Publication Date 2017-07-03  
  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 26 Open Access Not_Open_Access  
  Notes ; M.S., J.T., and R.G. acknowledge the financial support received from the Department of Science and Technology (DST-SERC), Government of India under the funding from the TRC Grant Agreement No. AI/1/65/ARCI/2014. The authors are thankful to Dr. Sundararajan, Chairman, TRC and Dr. G. Padmanabham, Director, ARCI for helpful discussions. Initial microscopy analysis by Dr. M. B. Sahana, Dr. Prabu, and Mr. Ravi Gautham of ARCI are greatly acknowledged. The elemental analysis by Dr. Domitille Giaume, IRCP – ENSCP, Chimie Paris Tech, Paris is greatly acknowledged. ; Approved Most recent IF: 9.466  
  Call Number UA @ lucian @ c:irua:145759 Serial (up) 4740  
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Author Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V. url  doi
openurl 
  Title Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB2 Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 9 Pages 094510  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from first principles, we show the formation and evolution of superconducting gaps in MgB2 at its ultrathin limit. Atomically thin MgB2 is distinctly different from bulk MgB2 in that surface states become comparable in electronic density to the bulklike sigma and pi bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we showthat monolayer MgB2 develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB2 is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to >50K under biaxial tensile strain of similar to 4%, which is an enhancement that is stronger than in any other graphene-related superconductor known to date.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000410166800008 Publication Date 2017-09-11  
  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 56 Open Access  
  Notes ; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules Foundation and the Flemish Government (EWI Department). Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145623 Serial (up) 4741  
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Author Zarenia, M.; Neilson, D.; Peeters, F.M. url  doi
openurl 
  Title Inhomogeneous phases in coupled electron-hole bilayer graphene sheets : charge density waves and coupled wigner crystals Type A1 Journal article
  Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 7 Issue Pages 11510  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Recently proposed accurate correlation energies are used to determine the phase diagram of strongly coupled electron-hole graphene bilayers. The control parameters of the phase diagram are the charge carrier density and the insulating barrier thickness separating the bilayers. In addition to the electron-hole superfluid phase we find two new inhomogeneous ground states, a one dimensional charge density wave phase and a coupled electron-hole Wigner crystal. The elementary crystal structure of bilayer graphene plays no role in generating these new quantum phases, which are completely determined by the electrons and holes interacting through the Coulomb interaction. The experimental parameters for the new phases lie within attainable ranges and therefore coupled electron-hole bilayer graphene presents itself as an experimental system where novel emergent many-body phases can be realized.  
  Address  
  Corporate Author Thesis  
  Publisher Nature Publishing Group Place of Publication London Editor  
  Language Wos 000410739000008 Publication Date 2017-09-11  
  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 13 Open Access  
  Notes ; We thank Alex Hamilton, Bart Partoens, and Andrea Perali for useful discussions. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ; Approved Most recent IF: 4.259  
  Call Number UA @ lucian @ c:irua:145620 Serial (up) 4742  
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Author Tang, Y.; Sena, R.P.; Aydeev, M.; Battle, P.D.; Cadogan, J.M.; Hadermann, J.; Hunter, E.C. url  doi
openurl 
  Title Magnetic properties of the 6H perovskite Ba3Fe2TeO9 Type A1 Journal article
  Year 2017 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem  
  Volume 253 Issue Pages 347-354  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A polycrystalline sample of Ba3Fe2TeO9 having the 6H perovskite structure has been prepared in a solid-state reaction and studied by a combination of electron microscopy, Mossbauer spectroscopy, magnetometry, X-ray diffraction and neutron diffraction. Partial ordering of Fe3+ and Te6+ cations occurs over the six-coordinate sites; the corner-sharing octahedra are predominantly occupied by the former and the face-sharing octahedra by a 1:1 mixture of the two. On cooling through the temperature range 18 < T/K < 295 an increasing number of spins join an antiferromagnetic backbone running through the structure while the remainder show complex relaxation effects. At 3 K an antiferromagnetic phase and a spin glass coexist.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000406572600047 Publication Date 2017-06-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.299 Times cited 6 Open Access OpenAccess  
  Notes ; We thank EPSRC for financial support through grant EP/M018954/1. ; Approved Most recent IF: 2.299  
  Call Number UA @ lucian @ c:irua:145692 Serial (up) 4743  
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Author Weber, D.; Huber, M.; Gorelik, T.E.; Abakumov, A.M.; Becker, N.; Niehaus, O.; Schwickert, C.; Culver, S.P.; Boysen, H.; Senyshyn, A.; Poettgen, R.; Dronskowski, R.; Ressler, T.; Kolb, U.; Lerch, M. pdf  doi
openurl 
  Title Molybdenum oxide nitrides of the Mo2(O,N,\square)5 type : on the way to Mo2O5 Type A1 Journal article
  Year 2017 Publication Inorganic chemistry Abbreviated Journal Inorg Chem  
  Volume 56 Issue 15 Pages 8782-8792  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Blue-colored molybdenum oxide nitrides of the Mo-2(O,N,square)(5) type were synthesized by direct nitridation of commercially available molybdenum trioxide with a mixture of gaseous ammonia and oxygen. Chemical composition, crystal structure, and stability of the obtained and hitherto unknown compounds are studied extensively. The average oxidation state of +5 for molybdenum is proven by Mo K near-edge X-ray absorption spectroscopy; the magnetic behavior is in agreement with compounds exhibiting (MoO6)-O-v units. The new materials are stable up to similar to 773 K in an inert gas atmosphere. At higher temperatures, decomposition is observed. X-ray and neutron powder diffraction, electron diffraction, and high-resolution transmission electron microscopy reveal the structure to be related to VNb9O24.9-type phases, however, with severe disorder hampering full structure determination. Still, the results demonstrate the possibility of a future synthesis of the potential binary oxide Mo2O5. On the basis of these findings, a tentative suggestion on the crystal structure of the potential compound Mo2O5, backed by electronic-structure and phonon calculations from first principles, is given.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Easton, Pa Editor  
  Language Wos 000407405500026 Publication Date 2017-07-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.857 Times cited 3 Open Access Not_Open_Access  
  Notes ; Financial support from the Deutsche Forschungsgemeinschaft (SPP 1415, LE 781/ 11-1, DR 342/22-2) is gratefully acknowledged. The authors are grateful to J. Barthel, Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons Julich, Germany, for STEM image simulations. This work was further supported by Diamond Light Source (beamtime awards EE13560) within beamtime proposal SP13560. The Hamburg Synchrotron Radiation Laboratory, HASYLAB, and the FRM II, Garching, are acknowledged for providing beamtime. ; Approved Most recent IF: 4.857  
  Call Number UA @ lucian @ c:irua:145727 Serial (up) 4744  
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Author Xiao, Y.M.; Xu, W.; Peeters, F.M.; Van Duppen, B. url  doi
openurl 
  Title Multicomponent plasmons in monolayer MoS2 with circularly polarized optical pumping Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 8 Pages 085405  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By making use of circularly polarized light and electrostatic gating, monolayer molybdenum disulfide (ML – MoS2) can form a platform supporting multiple types of charge carriers. They can be discriminated by their spin, valley index, or whether they are electrons or holes. We investigate the collective properties of those charge carriers and are able to identify distinct plasmon modes. We analyze the corresponding dispersion relation, lifetime, and oscillator strength, and calculate the phase relation between the oscillations in the different components of the plasmon modes. All platforms in ML-MoS2 support a long-wavelength root q plasmon branch at zero kelvins. In addition to this, for an n-component system, n-1 distinct plasmon modes appear as acoustic modes with linear dispersion in the long-wavelength limit. These modes correspond to out-of-phase oscillations in the different fermion liquids and have, although being damped, a relatively long lifetime. Additionally, we also find distinct modes at large wave vectors that are more strongly damped by intraband processes.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000406861600001 Publication Date 2017-08-04  
  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 2 Open Access  
  Notes ; Y.M.X. acknowledges financial support from the China Scholarship Council (CSC). B.V.D. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. This work was also supported by the National Natural Science Foundation of China (Grants No. 11574319 and No. 11304272), the Ministry of Science and Technology of China (Grant No. 2011YQ130018), the Department of Science and Technology of Yunnan Province, the Applied Basic Research Foundation of Yunnan Province (2013FD003), and the Chinese Academy of Sciences. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145729 Serial (up) 4745  
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Author Drijkoningen, S.; Pobedinskas, P.; Korneychuk, S.; Momot, A.; Balasubramaniam, Y.; Van Bael, M.K.; Turner, S.; Verbeeck, J.; Nesladekt, M.; Haenen, K. doi  openurl
  Title On the Origin of Diamond Plates Deposited at Low Temperature Type A1 Journal article
  Year 2017 Publication Crystal growth & design Abbreviated Journal Cryst Growth Des  
  Volume 17 Issue 8 Pages 4306-4314  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The crucial requirement for diamond growth at low temperatures, enabling a wide range of new applications, is a high plasma density at a low gas pressure, which leads to a low thermal load onto sensitive substrate materials. While these conditions are not within reach for resonance cavity plasma systems, linear antenna microwave delivery systems allow the deposition of high quality diamond films at temperatures around 400 degrees C and at pressures below 1 mbar. In this work the codeposition of high quality plates and octahedral diamond grains in nanocrystalline films is reported. In contrast to previous reports claiming the need for high temperatures (T >= 850 degrees C), low temperatures (320 degrees C <= T <= 410 degrees C) were sufficient to deposit diamond plate structures. Cross-sectional high resolution transmission electron microscopy studies show that these plates are faulty cubic diamond terminated by large {111} surface facets with very little sp(2) bonded carbon in the grain boundaries. Raman and electron energy loss spectroscopy studies confirm a high diamond quality, above 93% sp(3) carbon content. Three potential mechanisms, that can account for the initial development of the observed plates rich with stacking faults, and are based on the presence of impurities, are proposed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000407089600031 Publication Date 2017-06-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1528-7483 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.055 Times cited 23 Open Access Not_Open_Access  
  Notes ; The Research Foundation – Flanders (FWO) is gratefully acknowledged for financial support in the form of the Postdoctoral Fellowships of P.P. and S.T., contract G.0044.13N “Charge ordering” (S.K., J.V.), the Methusalem “Nano” network, and the Hercules-linear antenna and Raman equipment. ; Approved Most recent IF: 4.055  
  Call Number UA @ lucian @ c:irua:145735UA @ admin @ c:irua:145735 Serial (up) 4746  
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Author Yang, C.; Laberty-Robert, C.; Batuk, D.; Cibin, G.; Chadwick, A.V.; Pimenta, V.; Yin, W.; Zhang, L.; Tarascon, J.-M.; Grimaud, A. url  doi
openurl 
  Title Phosphate ion functionalization of perovskite surfaces for enhanced oxygen evolution reaction Type A1 Journal article
  Year 2017 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett  
  Volume 8 Issue 15 Pages 3466-3472  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Recent findings revealed that surface oxygen can participate in the oxygen evolution reaction (OER) for the most active catalysts, which eventually triggers a new mechanism for which the deprotonation of surface intermediates limits the OER activity. We propose in this work a “dual strategy” in which tuning the electronic properties of the oxide, such as La1-xSrxCoO3-delta, can be dissociated from the use of surface functionalization with phosphate ion groups (P-i) that enhances the interfacial proton transfer. Results show that the P-i functionalized La0.5Sr0.5CoO3-delta gives rise to a significant enhancement of the OER activity when compared to La0.5Sr0.5Co3-delta and LaCoO3. We further demonstrate that the P-i surface functionalization selectivity enhances the activity when the OER kinetics is limited by the proton transfer. Finally, this work suggests that tuning the catalytic activity by such a “dual approach” may be a new and largely unexplored avenue for the design of novel high-performance catalysts.  
  Address  
  Corporate Author Thesis  
  Publisher American Chemical Society Place of Publication Washington, D.C Editor  
  Language Wos 000407191300003 Publication Date 2017-07-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.353 Times cited 31 Open Access OpenAccess  
  Notes ; C.Y., J.-M.T., D.B., and A.G. acknowledge funding from the European Research Council (ERC) (FP/2014)/ERC Grant-Project 670116-ARPEMA. We acknowledge Diamond Light Source for time awarded to the Energy Materials BAG on Beamline B18, under Proposal sp12559. ; Approved Most recent IF: 9.353  
  Call Number UA @ lucian @ c:irua:145730 Serial (up) 4747  
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Author Chirumamilla, C.S.; Palagani, A.; Kamaraj, B.; Declerck, K.; Verbeek, M.W.C.; Ryabtsova, O.; De Bosscher, K.; Bougarne, N.; Ruttens, B.; Gevaert, K.; Houtman, R.; De Vos, W.H.; Joossens, J.; van der Veken, P.; Augustyns, K.; van Ostade, X.; Bogaerts, A.; De Winter, H.; Vanden Berghe, W. url  doi
openurl 
  Title Selective glucocorticoid receptor properties of GSK866 analogs with cysteine reactive warheads Type Administrative Services
  Year 2017 Publication Frontiers in immunology Abbreviated Journal Front Immunol  
  Volume 8 Issue Pages 1324  
  Keywords Administrative Services; A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Medicinal Chemistry (UAMC)  
  Abstract Synthetic glucocorticoids (GC) are the mainstay therapy for treatment of acute and chronic inflammatory disorders. Due to the high adverse effects associated with long-term use, GC pharmacology has focused since the nineties on more selective GC ligand-binding strategies, classified as selective glucocorticoid receptor (GR) agonists (SEGRAs) or selective glucocorticoid receptor modulators (SEGRMs). In the current study, GSK866 analogs with electrophilic covalent-binding warheads were developed with potential SEGRA properties to improve their clinical safety profile for long-lasting topical skin disease applications. Since the off-rate of a covalently binding drug is negligible compared to that of a non-covalent drug, its therapeutic effects can be prolonged and typically, smaller doses of the drug are necessary to reach the same level of therapeutic efficacy, thereby potentially reducing systemic side effects. Different analogs of SEGRA GSK866 coupled to cysteine reactive warheads were characterized for GR potency and selectivity in various biochemical and cellular assays. GR- and NFκB-dependent reporter gene studies show favorable anti-inflammatory properties with reduced GR transactivation of two non-steroidal GSK866 analogs UAMC-1217 and UAMC-1218, whereas UAMC-1158 and UAMC-1159 compounds failed to modulate cellular GR activity. These results were further supported by GR immuno-localization and S211 phospho-GR western analysis, illustrating significant GR phosphoactivation and nuclear translocation upon treatment of GSK866, UAMC-1217, or UAMC-1218, but not in case of UAMC-1158 or UAMC-1159. Furthermore, mass spectrometry analysis of tryptic peptides of recombinant GR ligand-binding domain (LBD) bound to UAMC-1217 or UAMC-1218 confirmed covalent cysteine-dependent GR binding. Finally, molecular dynamics simulations, as well as glucocorticoid receptor ligand-binding domain (GR-LBD) coregulator interaction profiling of the GR-LBD bound to GSK866 or its covalently binding analogs UAMC-1217 or UAMC-1218 revealed subtle conformational differences that might underlie their SEGRA properties. Altogether, GSK866 analogs UAMC-1217 and UAMC-1218 hold promise as a novel class of covalent-binding SEGRA ligands for the treatment of topical inflammatory skin disorders.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Place of publication unknown Editor  
  Language Wos 000414136300001 Publication Date 2017-11-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1664-3224 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.429 Times cited 2 Open Access OpenAccess  
  Notes Approved Most recent IF: 6.429  
  Call Number UA @ lucian @ c:irua:146485 Serial (up) 4750  
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Author Michel, K.H.; Scuracchio, P.; Peeters, F.M. url  doi
openurl 
  Title Sound waves and flexural mode dynamics in two-dimensional crystals Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 9 Pages 094302  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and outof-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000409246200003 Publication Date 2017-09-05  
  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 6 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145630 Serial (up) 4751  
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Author Saberi-Pouya, S.; Vazifehshenas, T.; Salavati-Fard, T.; Farmanbar, M.; Peeters, F.M. url  doi
openurl 
  Title Strong anisotropic optical conductivity in two-dimensional puckered structures : the role of the Rashba effect Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 7 Pages 075411  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract within the Kubo formalism. We show that the anisotropic Rashba effect caused by an external field significantly changes the magnitude of the spin splitting. Furthermore, we obtain an analytical expression for the longitudinal optical conductivity associated with interband transitions as a function of the frequency for arbitrary polarization angle. We find that the diagonal components of the optical conductivity tensor are direction dependent and the optical absorption spectrum exhibits a strongly anisotropic absorption window. The height and width of this absorption window are very sensitive to the anisotropy of the system. While the height of absorption peak increases with increasing effective mass anisotropy ratio, the peak intensity is larger when the light polarization is along the armchair direction. Moreover, the absorption peak width becomes broader as the density-of-states mass or Rashba interaction is enhanced. These features in the optical absorption spectrum can be used to determine parameters relevant for spintronics.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000407097100005 Publication Date 2017-08-09  
  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 16 Open Access  
  Notes ; ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:145725 Serial (up) 4752  
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