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Author Batuk, D.; Batuk, M.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Tyablikov, O.A.; Hadermann, J.; Abakumov, A.M.
  Title Crystal Structure, Defects, Magnetic and Dielectric Properties of the Layered Bi3n+1Ti7Fe3n-3,O9n+11 Perovskite-Anatase lntergrowths Type A1 Journal article
  Year (up) 2017 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
  Volume 56 Issue 56 Pages 931-942
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The Bi3n+1Ti7Fe3n-3,O9n+11 materials are built of (001)(p) plane parallel perovskite blocks with a thickness of n (Ti,Fe)O-6 octahedra, separated by periodic translational interfaces. The interfaces are based on anatase-like chains of edge -sharing (Ti,Fe)O-6 octahedra. Together with the octahedra of the perovskite blocks, they create S-shaped tunnels stabilized by lone pair Bi3+ cations. In this work, the structure of the n = 4-6 Bi3n+1Ti7Fe3n-3,O9n+11 homologues is analyzed in detail using advanced transmission electron microscopy, powder X-ray diffraction, and Mossbauer spectroscopy. The connectivity of the anatase-like chains to the perovskite blocks results in,a 3ap periodicity along the interfaces, so that they can be located either on top of each other or with shifts of +/- a(p) along [100](p). The ordered arrangement of the interfaces gives rise to orthorhombic Immm and monoclinic A2/m polymorphs with the unit cell parameters a = 3a(p), b = b(p), c = 2(n + 1)c(p) and a = 3a(p), b = b(p), c = 2(n + 1)c(p) – a(p), respectively. While the n = 3 compound is orthorhombic, the monoclinic modification is more favorable in higher homologues. The Bi3n+1Ti7Fe3n-3,O9n+11 structures demonstrate intricate patterns of atomic displacements in the perovskite blocks, which are supported by the stereochemical activity of the Bi3+ cations. These patterns are coupled to the cationic coordination of the oxygen atoms in the (Ti,Fe)O-2 layers at the border of the perovskite blocks. The coupling is strong in the 1/ = 3, 4 homologues, but gradually reduces with the increasing thickness of the perovskite blocks, so that, in the n = 6 compound, the dominant mode of atomic displacements is aligned along the interface planes. The displacements in the adjacent perovskite blocks tend to order antiparallel, resulting in an overall antipolar structure. The Bi3n+1Ti7Fe3n-3,O9n+11 materials demonstrate an unusual diversity of structure defects. The n = 4-6 homologues are robust antiferromagnets below T-N = 135, 220, and 295 K, respectively. They show a high dielectric constant that weakly increases with temperature and is relatively insensitive to the Ti/Fe ratio.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Easton, Pa Editor
  Language Wos 000392262400029 Publication Date 2016-12-25
  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 ; The work was supported by the Russian Science Foundation (grant 14-13-00680). ; Approved Most recent IF: 4.857
  Call Number UA @ lucian @ c:irua:141471 Serial 4495
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Author Rozova, M.G.; Grigoriev, V.V.; Tyablikov, O.A.; Filimonov, D.S.; Zakharov, K.V.; Volkova, O.S.; Vasiliev, A.N.; Antipov, E.V.; Abakumov, A.M.
  Title Doping of Bi4Fe5O13F with pentagonal Cairo lattice with Cr and Mn: Synthesis, structure and magnetic properties Type A1 Journal article
  Year (up) 2017 Publication Materials research bulletin Abbreviated Journal Mater Res Bull
  Volume 87 Issue 87 Pages 54-60
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The substitution of Cr3+ and Mn3+ for Fe3+ in the Bi4Fe6O13F oxyfluoride featuring the magnetically frustrated pentagonal Cairo lattice is reported. Bi4Fe4.1Cr0.9O13F and BiFe4.2Mn0.8O13F have been prepared using a solid state reaction in inert atmosphere. Their crystal structures were studied with transmission electron microscopy, powder X-ray diffraction and Fe-57 Mossbauer spectroscopy (S.G. P4(2)/mbc, a = 8.27836(2)angstrom, c = 18.00330(9) angstrom, R-F = 0.031 (Bi4Fe4.1Cr0.9O13F)), a= 8.29535(3)angstrom, c= 18.0060(1)angstrom, R-F = 0.027 (Bi4Fe4.1Cr0.9O13F)). The structures are formed by infinite rutile-like chains of the edge sharing BO6 octahedra (B transition metal cations) linked by the Fe2O7 groups of two corner-sharing tetrahedra. The"voids in thus formed framework are occupied by the Bi4F tetrahedra. The Fe-57 Mossbauer spectroscopy reveals that Cr3+ and Mn3+ replace Fe3+. exclusively at the octahedral positions. The Mn- and Cr-doped compounds demonstrate antiferromagnetic ordering below T-N =165 K and 120 K, respectively. (C) 2016 Elsevier Ltd. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000392681800009 Publication Date 2016-11-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0025-5408 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.446 Times cited 1 Open Access Not_Open_Access
  Notes ; The work has been supported by the Russian Science Foundation (grant 14-13-00680). ; Approved Most recent IF: 2.446
  Call Number UA @ lucian @ c:irua:141535 Serial 4498
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Author Martens, J.A.; Bogaerts, A.; De Kimpe, N.; Jacobs, P.A.; Marin, G.B.; Rabaey, K.; Saeys, M.; Verhelst, S.
  Title The Chemical Route to a Carbon Dioxide Neutral World Type A1 Journal article
  Year (up) 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
  Volume 10 Issue 10 Pages 1039-1055
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy

supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000398182800002 Publication Date 2017-02-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.226 Times cited 75 Open Access OpenAccess
  Notes This paper is written by members of the Royal Flemish Academy of Belgium for Science and the Arts (KVAB) and external experts. KVAB is acknowledged for supporting the writing and publishing of this viewpoint. Valuable suggestions made by colleagues Jan Kretzschmar, Stan Ulens, and Luc Sterckx are highly appreciated. Special thanks go to Mr. Bert Seghers and Mrs. N. Boelens of KVAB for practical assistance. Mr. Tim Lacoere is acknowledged for graphic design and layout of the figures, and Steven Heylen and Elke Verheyen are acknowledged for data collection and editorial assistance. Approved Most recent IF: 7.226
  Call Number PLASMANT @ plasmant @ c:irua:141916 Serial 4532
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Author Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V.
  Title Effects of spatially engineered Dzyaloshinskii-Moriya interaction in ferromagnetic films Type A1 Journal article
  Year (up) 2017 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 95 Issue 95 Pages 144401
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The Dzyaloshinskii-Moriya interaction (DMI) is a chiral interaction that favors formation of domain walls. Recent experiments and ab initio calculations show that there are multiple ways to modify the strength of the interfacially induced DMI in thin ferromagnetic films with perpendicular magnetic anisotropy. In this paper we reveal theoretically the effects of spatially varied DMI on the magnetic state in thin films. In such heterochiral 2D structures we report several emergent phenomena, ranging from the equilibrium spin canting at the interface between regions with different DMI, over particularly strong confinement of domain walls and skyrmions within high-DMI tracks, to advanced applications such as domain tailoring nearly at will, design of magnonic waveguides, and much improved skyrmion racetrack memory.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000399382100003 Publication Date 2017-04-03
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited 60 Open Access
  Notes Fonds Wetenschappelijk Onderzoek, G098917N ; Approved Most recent IF: 3.836
  Call Number CMT @ cmt @ c:irua:141917 Serial 4534
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Author Willhammar, T.; Sentosun, K.; Mourdikoudis, S.; Goris, B.; Kurttepeli, M.; Bercx, M.; Lamoen, D.; Partoens, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Liz-Marzán, L.M.; Bals, S.; Van Tendeloo, G.
  Title Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared Type A1 Journal article
  Year (up) 2017 Publication Nature communications Abbreviated Journal Nat Commun
  Volume 8 Issue 8 Pages 14925
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract Copper chalcogenides find applications in different domains including photonics, photothermal therapy and photovoltaics. CuTe nanocrystals have been proposed as an alternative to noble metal particles for plasmonics. Although it is known that deviations from stoichiometry are a prerequisite for plasmonic activity in the near-infrared, an accurate description of the material and its (optical) properties is hindered by an insufficient understanding of the atomic structure and the influence of defects, especially for materials in their nanocrystalline form. We demonstrate that the structure of Cu1.5±xTe nanocrystals canbe determined using electron diffraction tomography. Real-space high-resolution electron tomography directly reveals the three-dimensional distribution of vacancies in the structure. Through first-principles density functional theory, we furthermore demonstrate that the influence of these vacancies on the optical properties of the nanocrystals is determined. Since our methodology is applicable to a variety of crystalline nanostructured materials, it is expected to provide unique insights concerning structure–property correlations.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000397799700001 Publication Date 2017-03-30
  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 37 Open Access OpenAccess
  Notes The work was financially supported by the European Research Council through an ERC Starting Grant (#335078-COLOURATOMS). T.W. acknowledges the Swedish Research Council for an international postdoc grant. We acknowledge financial support of FWO-Vlaanderen through project G.0216.14N, G.0369.15N and a postdoctoral research grant to B.G. 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 FWO-Vlaanderen and the Flemish Government–Department EWI. The work was further supported by the Spanish MINECO (MAT2013-45168-R). S.M. thanks the Action ooSupporting Postdoctoral Researchers44 of the Operational Program ‘Education and Lifelong Learning’ (Action’s Beneficiary: General Secretariat for Research and Technology of Greece), which was co-financed by the European Social Fund (ESF) and the Greek State. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); ECAS_Sara Approved Most recent IF: 12.124
  Call Number EMAT @ emat @ c:irua:142203UA @ admin @ c:irua:142203 Serial 4538
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Author Guzzinati, G.; Béché, A.; Lourenço-Martins, H.; Martin, J.; Kociak, M.; Verbeeck, J.
  Title Probing the symmetry of the potential of localized surface plasmon resonances with phase-shaped electron beams Type A1 Journal article
  Year (up) 2017 Publication Nature communications Abbreviated Journal Nat Commun
  Volume 8 Issue 8 Pages 14999
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Plasmonics, the science and technology of the interaction of light with metallic objects, is fundamentally changing the way we can detect, generate and manipulate light. Although the field is progressing swiftly, thanks to the availability of nanoscale manufacturing and analysis methods, fundamental properties such as the plasmonic excitations’ symmetries cannot be accessed directly, leading to a partial, sometimes incorrect, understanding of their properties. Here we overcome this limitation by deliberately shaping the wave function of an electron beam to match a plasmonic excitations’ symmetry in a modified transmission electron microscope. We show experimentally and theoretically that this offers selective detection of specific plasmon modes within metallic nanoparticles, while excluding modes with other symmetries. This method resembles the widespread use of polarized light for the selective excitation of plasmon modes with the advantage of locally probing the response of individual plasmonic objects and a far wider range of symmetry selection criteria.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000399084300001 Publication Date 2017-04-12
  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 84 Open Access OpenAccess
  Notes ; We thank F.J. Garcia de Abajo and D.M. Ugarte for interesting and fruitful discussion. This work was supported by funding from the European Research Council under the 7th Framework Program (FP7) ERC Starting Grant 278510 VORTEX. Financial support from the European Union under the Framework 7 program under a contract for an Integrated Infrastructure Initiative (Reference number 312483 ESTEEM2) is also gratefully acknowledged. Aluminum nanostructures were fabricated using the Nanomat nanofabrication facility. ; Approved Most recent IF: 12.124
  Call Number EMAT @ emat @ c:irua:142205UA @ admin @ c:irua:142205 Serial 4548
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Author Tennyson, J.; Rahimi, S.; Hill, C.; Tse, L.; Vibhakar, A.; Akello-Egwel, D.; Brown, D.B.; Dzarasova, A.; Hamilton, J.R.; Jaksch, D.; Mohr, S.; Wren-Little, K.; Bruckmeier, J.; Agarwal, A.; Bartschat, K.; Bogaerts, A.; Booth, J.-P.; Goeckner, M.J.; Hassouni, K.; Itikawa, Y.; Braams, B.J.; Krishnakumar, E.; Laricchiuta, A.; Mason, N.J.; Pandey, S.; Petrovic, Z.L.; Pu, Y.-K.; Ranjan, A.; Rauf, S.; Schulze, J.; Turner, M.M.; Ventzek, P.; Whitehead, J.C.; Yoon, J.-S.
  Title QDB: a new database of plasma chemistries and reactions Type A1 Journal article
  Year (up) 2017 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
  Volume 26 Issue 26 Pages 055014
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract One of the most challenging and recurring problems when modeling plasmas is the lack of data on the key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of chemistries are rarely available. This hinders research on plasma processes and curbs development of industrial applications. The QDB project aims to address this problem by providing a platform for provision, exchange, and validation of chemistry datasets. A new data model developed for QDB is presented. QDB collates published data on both electron scattering and heavy-particle reactions. These data are formed into reaction sets, which are then validated against experimental data where possible. This process produces both complete chemistry sets and identifies key reactions that are currently unreported in the literature. Gaps in the datasets can be filled using established theoretical methods. Initial validated chemistry sets for SF6/CF4/O2 and SF6/CF4/N2/H2 are presented as examples.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000398394500001 Publication Date 2017-04-04
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.302 Times cited 18 Open Access OpenAccess
  Notes Approved Most recent IF: 3.302
  Call Number PLASMANT @ plasmant @ c:irua:142206 Serial 4549
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Author Smolin, S.Y.; Choquette, A.K.; Wilks, R.G.; Gauquelin, N.; Félix, R.; Gerlach, D.; Ueda, S.; Krick, A.L.; Verbeeck, J.; Bär, M.; Baxter, J.B.; May, S.J.
  Title Energy Level Alignment and Cation Charge States at the LaFeO3/LaMnO3(001) Heterointerface Type A1 Journal article
  Year (up) 2017 Publication Advanced Materials Interfaces Abbreviated Journal Adv Mater Interfaces
  Volume 4 Issue 4 Pages 1700183
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The electronic properties of LaFeO 3 /LaMnO 3 epitaxial heterojunctions are investigated to determine the valence and conduction band offsets and the nominal Mn and Fe valence states at the interface. Studying a systematic series of (LaFeO 3 ) n /(LaMnO 3 ) m bilayers (m ≈ 50) epitaxially grown in the (001) orientation using molecular beam epitaxy, layer-resolved electron energy loss spectroscopy reveals a lack of significant interfacial charge transfer, with a nominal 3+ valence state observed for both Mn and Fe across the interface. Through a combination of variable angle spectroscopic ellipsometry and hard X-ray photoelectron spectroscopy, type I energy level alignments are obtained at the LaFeO 3 /LaMnO 3 interface with positive valence and conduction band offsets of (1.20 ± 0.07) eV and (0.5–0.7 ± 0.3) eV, respectively, with minimal band bending. Variable temperature resistivity measurements reveal that the bilayers remain insulating and that the presence of the heterojunction does not result in a conducting interface.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000406068400011 Publication Date 2017-04-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2196-7350 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.279 Times cited 14 Open Access Not_Open_Access
  Notes The authors thank Dmytro Nykypanchuk for assistance with the near- infrared ellipsometry measurement of the LaMnO 3 film. S.Y.S., A.K.C., J.B.B, and S.J.M. acknowledge funding from the National Science Foundation under grant number ECCS-1201957. S.Y.S. acknowledges additional funding from the German Academic Exchange Service (DAAD) through the Research Internships in Science and Engineering (RISE) professional program 2015 ID 5708457. A.L.K. was funded by the National Science Foundation under grant number DMR-1151649. J.V. and N.G. acknowledge funding through the GOA project “Solarpaint” of the University of Antwerp and from the FWO project G.0044.13N (Charge ordering). The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. Ellipsometry measurements of the LaMnO 3 film were carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-ACO2-98CH10886. S.U. would like to thank the staff of HiSOR, Hiroshima University, and JAEA/Spring-8 for the development of HAXPES at BL15XU of SPring-8. The HAXPES measurements were performed with approval of NIMS Synchrotron X-ray Station (Proposal No. 2015B4601), and were partly supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan. The authors also thank HZB for the allocation of synchrotron radiation beamtime for HAXPES/XANES measurements. R.G.W., R.F, and M.B. are grateful to the Impuls- und Vernetzungsfonds of the Helmholtz Association (VH-NG-423).; National Science Foundation, ECCS-1201957 DMR-1151649 ; Deutscher Akademischer Austauschdienst, 2015 ID 5708457 ; GOA project; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; Flemish Government; U.S. Department of Energy, DE-ACO2-98CH10886 ; Vernetzungsfonds of the Helmholtz Association, VH-NG-423 ; Approved Most recent IF: 4.279
  Call Number EMAT @ emat @ c:irua:142346UA @ admin @ c:irua:142346 Serial 4553
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Author Li, L.L.; Zarenia, M.; Xu, W.; Dong, H.M.; Peeters, F.M.
  Title Exciton states in a circular graphene quantum dot: Magnetic field induced intravalley to intervalley transition Type A1 Journal article
  Year (up) 2017 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 95 Issue 95 Pages 045409
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The magnetic-field dependence of the energy spectrum, wave function, binding energy, and oscillator strength of exciton states confined in a circular graphene quantum dot (CGQD) is obtained within the configuration interaction method. We predict that (i) excitonic effects are very significant in the CGQD as a consequence of a combination of geometric confinement, magnetic confinement, and reduced screening; (ii) two types of excitons (intravalley and intervalley) are present in the CGQD because of the valley degree of freedom in graphene; (iii) the intravalley and intervalley exciton states display different magnetic-field dependencies due to the different electron-hole symmetries of the single-particle energy spectra; (iv) with increasing magnetic field, the exciton ground state in the CGQD undergoes an intravalley to intervalley transition accompanied by a change of angular momentum; (v) the exciton binding energy does not increase monotonically with the magnetic field due to the competition between geometric and magnetic confinements; and (vi) the optical transitions of the intervalley and intravalley excitons can be tuned by the magnetic field, and valley-dependent excitonic transitions can be realized in a CGQD.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000391856000006 Publication Date 2017-01-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited 14 Open Access
  Notes ; This work was financially supported by the China Scholarship Council (CSC), the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grants No. 11304316, No. 11574319, and No. 11604380), and by the Chinese Academy of Sciences (CAS). ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:141444 Serial 4555
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Author Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M.
  Title Large CO2 uptake on a monolayer of CaO Type A1 Journal article
  Year (up) 2017 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A
  Volume 5 Issue 5 Pages 2110-2114
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000395074300035 Publication Date 2016-12-19
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.867 Times cited 2 Open Access
  Notes ; ; Approved Most recent IF: 8.867
  Call Number UA @ lucian @ c:irua:142034 Serial 4556
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Author Satarifard, V.; Mousaei, M.; Hadadi, F.; Dix, J.; Sobrino Fernández, M.; Carbone, P.; Beheshtian, J.; Peeters, F.M.; Neek-Amal, M.
  Title Reversible structural transition in nanoconfined ice Type A1 Journal article
  Year (up) 2017 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 95 Issue 95 Pages 064105
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H = 6,7 angstrom. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H = 8,9 angstrom. The lattice constant (2.5-2.6 angstrom) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 angstrom. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000393943300005 Publication Date 2017-02-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited 23 Open Access
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:141994 Serial 4558
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Author Ghidelli, M.; Idrissi, H.; Gravier, S.; Blandin, J.-J.; Raskin, J.-P.; Schryvers, D.; Pardoen, T.
  Title Homogeneous flow and size dependent mechanical behavior in highly ductile Zr 65 Ni 35 metallic glass films Type A1 Journal article
  Year (up) 2017 Publication Acta materialia Abbreviated Journal Acta Mater
  Volume 131 Issue 131 Pages 246-259
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Motivated by recent studies demonstrating a high strength – high ductility potential of nano-scale metallic glass samples, the mechanical response of freestanding Zr65Ni35 film with sub-micron thickness has been investigated by combining advanced on-chip tensile testing and electron microscopy. Large deformation up to 15% is found for specimen thicknesses below 500 nm with variations depending on specimen size and frame compliance. The deformation is homogenous until fracture, with no evidence of shear banding. The yield stress is doubled when decreasing the specimen cross-section, reaching ~3 GPa for small cross-sections. The fracture strain variation is related to both the stability of the test device and to the specimen size. The study concludes on clear disconnect between the mechanisms controlling the onset of plasticity and the fracture process.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000402343400023 Publication Date 2017-03-31
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1359-6454 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.301 Times cited 42 Open Access OpenAccess
  Notes This work has been funded by the Belgian Science Policy through the IAP 7/21 project. We acknowledge IDS-FunMat for the PhD financial support.We thank the Renatech network and the PTA (Plateforme Technologique Amont) in Grenoble (France) for TFMG deposition facilities. The WINFAB infrastructure at the UCL and the help of R. Vayrette and M. Coulombier for the on-chip tests. H. Idrissi is currently mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). Approved Most recent IF: 5.301
  Call Number EMAT @ emat @ c:irua:142642 Serial 4562
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Author Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M.
  Title Electronic and transport properties of n-type monolayer black phosphorus at low temperatures Type A1 Journal article
  Year (up) 2017 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 95 Issue 95 Pages 115436
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000399140700012 Publication Date 2017-03-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited 12 Open Access
  Notes National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; Approved Most recent IF: 3.836
  Call Number CMT @ cmt @ c:irua:142431 Serial 4564
Permanent link to this record
 

 
Author Georgieva, V.; Berthelot, A.; Silva, T.; Kolev, S.; Graef, W.; Britun, N.; Chen, G.; van der Mullen, J.; Godfroid, T.; Mihailova, D.; van Dijk, J.; Snyders, R.; Bogaerts, A.; Delplancke-Ogletree, M.-P.
  Title Understanding Microwave Surface-Wave Sustained Plasmas at Intermediate Pressure by 2D Modeling and Experiments: Understanding Microwave Surface-Wave Sustained Plasmas … Type A1 Journal article
  Year (up) 2017 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
  Volume 14 Issue 14 Pages 1600185
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract An Ar plasma sustained by a surfaguide wave launcher is investigated at intermediate pressure (200–2667 Pa). Two 2D self-consistent models (quasi-neutral and plasma bulk-sheath) are developed and benchmarked. The complete set of electromagnetic and fluid equations and the boundary conditions are presented. The transformation of fluid equations from a local reference frame, that is, moving with plasma or when the gas flow is zero, to a laboratory reference frame, that is,

accounting for the gas flow, is discussed. The pressure range is extended down to 80 Pa by experimental measurements. The electron temperature decreases with pressure. The electron density depends linearly on power, and changes its behavior with pressure depending on the product of pressure and radial plasma size.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000403074000012 Publication Date 2016-11-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.846 Times cited 8 Open Access Not_Open_Access
  Notes Federaal Wetenschapsbeleid; European Marie Curie RAPID project; European Union's Seventh Framework Programme, 606889 ; Approved Most recent IF: 2.846
  Call Number PLASMANT @ plasmant @ c:irua:142807 Serial 4568
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Author Zhang, L.; Lin, B.-C.; Wu, Y.-F.; Wu, H.; Huang, T.-W.; Chang, C.-R.; Ke, X.; Kurttepeli, M.; Tendeloo, G.V.; Xu, J.; Yu, D.; Liao, Z.-M.
  Title Electronic Coupling between Graphene and Topological Insulator Induced Anomalous Magnetotransport Properties Type A1 Journal article
  Year (up) 2017 Publication ACS nano Abbreviated Journal Acs Nano
  Volume 11 Issue 11 Pages 6277-6285
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract It has been theoretically proposed that the spin textures of surface states in a topological insulator can be directly transferred to graphene by means of the proximity effect, which is very important for realizing the two-dimensional topological insulator based on graphene. Here we report the anomalous magnetotransport properties of graphene-topological insulator Bi2Se3 heterojunctions, which are sensitive to the electronic coupling between graphene and the topological surface state. The coupling between the p_z orbitals of graphene and the p orbitals of the surface states on the Bi2Se3 bottom surface can be enhanced by applying a perpendicular negative magnetic field, resulting in a giant negative magnetoresistance at the Dirac point up to about -91%. Obvious resistances dip in the transfer curve at the Dirac point is also observed in the hybrid devices, which is consistent with theoretical predictions of the distorted Dirac bands with nontrivial spin textures inherited from the Bi2Se3 surface states.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000404808000110 Publication Date 2017-05-10
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.942 Times cited 12 Open Access OpenAccess
  Notes ; This work was supported by National Key Research and Development Program of China (Nos. 2016YFA0300802, 2013CB934600) and NSFC (No. 11234001). ; Approved Most recent IF: 13.942
  Call Number EMAT @ emat @ c:irua:143192 Serial 4569
Permanent link to this record
 

 
Author Kurttepeli, M.; Deng, S.; Mattelaer, F.; Cott, D.J.; Vereecken, P.; Dendooven, J.; Detavernier, C.; Bals, S.
  Title Heterogeneous TiO2/V2O5/Carbon Nanotube Electrodes for Lithium-Ion Batteries Type A1 Journal article
  Year (up) 2017 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter
  Volume 9 Issue 9 Pages 8055-8064
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Vanadium pentoxide (V2O5) is proposed and investigated as a cathode material for lithium-ion (Li-ion) batteries. However, the dissolution of V2O5 during the charge/discharge remains as an issue at the V2O5–electrolyte interface. In this work, we present a heterogeneous nanostructure with carbon nanotubes supported V2O5/titanium dioxide (TiO2) multilayers as electrodes for thin-film Li-ion batteries. Atomic layer deposition of V2O5 on carbon nanotubes provides enhanced Li storage capacity and high rate performance. An additional TiO2 layer leads to increased morphological stability and in return higher electrochemical cycling performance of V2O5/carbon nanotubes. The physical and chemical properties of TiO2/V2O5/carbon nanotubes are characterized by cyclic voltammetry and charge/discharge measurements as well as electron microscopy. The detailed mechanism of the protective TiO2 layer to improve the electrochemical cycling stability of the V2O5 is unveiled.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000396186000021 Publication Date 2017-03-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.504 Times cited 28 Open Access OpenAccess
  Notes European Research Council, 239865 335078 ; Fonds Wetenschappelijk Onderzoek; Agentschap voor Innovatie door Wetenschap en Technologie, 18142 ; Bijzonder Onderzoeksfonds, GOA – 01G01513 ; This research was funded by the Flemish research foundation FWO-Vlaanderen, by the European Research Council (Starting Grant No. 239865 and No. 335078), by IWT-Flanders (SBO project IWT 18142 “SoS-Lion”) and by the Special Research Fund BOF of Ghent University (GOA – 01G01513); colouratoms (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 7.504
  Call Number EMAT @ emat @ c:irua:142446UA @ admin @ c:irua:142446 Serial 4572
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Author Bliokh, K.Y.; Ivanov, I.P.; Guzzinati, G.; Clark, L.; Van Boxem, R.; Béché, A.; Juchtmans, R.; Alonso, M.A.; Schattschneider, P.; Nori, F.; Verbeeck, J.
  Title Theory and applications of free-electron vortex states Type A1 Journal article
  Year (up) 2017 Publication Physics reports Abbreviated Journal Phys Rep
  Volume 690 Issue 690 Pages 1-70
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Both classical and quantum waves can form vortices: with helical phase fronts and azimuthal current densities. These features determine the intrinsic orbital angular momentum carried by localized vortex states. In the past 25 years, optical vortex beams have become an inherent part of modern optics, with many remarkable achievements and applications. In the past decade, it has been realized and demonstrated that such vortex beams or wavepackets can also appear in free electron waves, in particular, in electron microscopy. Interest in free-electron vortex states quickly spread over different areas of physics: from basic aspects of quantum mechanics, via applications for fine probing of matter (including individual atoms), to high-energy particle collision and radiation processes. Here we provide a comprehensive review of theoretical and experimental studies in this emerging field of research. We describe the main properties of electron vortex states, experimental achievements and possible applications within transmission electron microscopy, as well as the possible role of vortex electrons in relativistic and high-energy processes. We aim to provide a balanced description including a pedagogical introduction, solid theoretical basis, and a wide range of practical details. Special attention is paid to translate theoretical insights into suggestions for future experiments, in electron microscopy and beyond, in any situation where free electrons occur.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000406169900001 Publication Date 2017-05-29
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0370-1573 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 17.425 Times cited 210 Open Access OpenAccess
  Notes AFOSR, FA9550-14-1-0040 ; CREST, JPMJCR1676 ; Portuguese Fundação para a Ciência e a Tecnologia (FCT), IF/00989/2014/CP1214/CT0004 ; Austrian Science Fund, I543-N20 ; ERC, 278510 VORTEX ; We acknowledge discussions with Mark R. Dennis and Andrei Afanasev. This work was supported by the RIKEN Interdisciplinary Theoretical Science Research Group (iTHES) Project, the Multi-University Research Initiative (MURI) Center for Dynamic Magneto-Optics via the Air Force Office of Scientific Research (AFOSR) (Grant No. FA9550-14-1-0040), Grant-in-Aid for Scientific Research (A), Core Research for Evolutionary Science and Technology (CREST), the John Templeton Foundation, the Australian Research Council, the Portuguese Funda¸c˜ao para a Ciˆencia e a Tecnologia (FCT) (contract IF/00989/2014/CP1214/CT0004 under the IF2014 Program), contracts UID/FIS/00777/2013 and CERN/FIS-NUC/0010/2015 (partially funded through POCTI, COMPETE, QREN, and the European Union), Austrian Science Fund Grant No. I543-N20, the European Research Council under the 7th Framework Program (FP7) (ERC Starting Grant No. 278510 VORTEX), and FWO PhD Fellowship grants (Aspirant Fonds Wetenschappelijk OnderzoekVlaanderen). Approved Most recent IF: 17.425
  Call Number EMAT @ emat @ c:irua:143262 Serial 4574
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Author Ishikawa, K.; Karahashi, K.; Ichiki, T.; Chang, J.P.; George, S.M.; Kessels, W.M.M.; Lee, H.J.; Tinck, S.; Um, J.H.; Kinoshita, K.
  Title Progress and prospects in nanoscale dry processes: How can we control atomic layer reactions? Type A1 Journal article
  Year (up) 2017 Publication Japanese journal of applied physics Abbreviated Journal Jpn J Appl Phys
  Volume 56 Issue 56 Pages 06HA02
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract In this review, we discuss the progress of emerging dry processes for nanoscale fabrication. Experts in the fields of plasma processing have contributed to addressing the increasingly challenging demands in achieving atomic-level control of material selectivity and physicochemical reactions involving ion bombardment. The discussion encompasses major challenges shared across the plasma science and technology community. Focus is placed on advances in the development of fabrication technologies for emerging materials, especially metallic and intermetallic compounds and multiferroic, and two-dimensional (2D) materials, as well as state-of-the-art techniques used in nanoscale semiconductor manufacturing with a brief summary of future challenges.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000425887900001 Publication Date 2017-06-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-4922 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.384 Times cited 18 Open Access OpenAccess
  Notes The authors would like to thank Drs. Masanobu Honda, Miyako Matsui, Tomohiro Okumura, Tetsuya Tatsumi, Satoshi Hamaguchi, Hiroto Ohtake, Yoshinobu Ohya, Kazunori Shinoda, Masaru Izawa, Hisataka Hayashi, Toshio Hayashi, Makoto Sekine, and Masaru Hori, and all members of the Program and Publication Committee of the 38th International Symposium on Dry Process 2016 held in Sapporo, Japan, as well as Nicholas Altieri and Jeffrey Chang at UCLA for proofreading and providing feedback on the manuscript. Approved Most recent IF: 1.384
  Call Number PLASMANT @ plasmant @ c:irua:143872 Serial 4576
Permanent link to this record
 

 
Author Ghorbanfekr-Kalashami, H.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M.
  Title Dependence of the shape of graphene nanobubbles on trapped substance Type A1 Journal article
  Year (up) 2017 Publication Nature communications Abbreviated Journal Nat Commun
  Volume 8 Issue 8 Pages 15844
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the absence of any residual strain in the top 2D crystal, flat nanobubbles can be formed by trapped long hydrocarbons (that is, hexadecane). For large nanobubbles with radius 130 nm, our atomic force microscopy measurements show nanobubbles filled with hydrocarbons (water) have a cylindrical symmetry (asymmetric) shape which is in good agreement with our molecular dynamics simulations. This study provides insights into the effects of the specific material and the vdW pressure on the microscopic details of graphene bubbles.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000403417500001 Publication Date 2017-06-16
  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 44 Open Access
  Notes We acknowledge fruitful discussion with Irina Grigorieva and Andre K. Geim. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program, the Royal Society and the Engineering and Physical Sciences Research Council, UK (EP/K016946/1). M.N.-A. was supported by Iran National Science Foundation (INSF). Approved Most recent IF: 12.124
  Call Number CMT @ cmt @ c:irua:144189 Serial 4580
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Author Ben Hafsia, A.; Hendrickx, M.; Batuk, M.; Khitouni, M.; Hadermann, J.; Greneche, J.-M.; Rammeh, N.
  Title Crystal structure study of manganese and titanium substituted BaLaFe2O6-δ Type A1 Journal article
  Year (up) 2017 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume 251 Issue 251 Pages 186-193
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Barium lanthanum ferrite and four Mn/Ti substituted materials were synthesized by the sol-gel method. The crystal structure of the materials was studied by a combination of X-ray powder diffraction, electron diffraction, scanning transmission electron microscopy and 57Fe Mössbauer spectrometry. BaLaFe2O6-δ has a cubic perovskite structure and Ba0.7La1.3FeMnO6-δ is distorted perovskite with the R-3c symmetry, both from electron diffraction and X-ray powder diffraction. However, according to transmission electron microscopy, the crystals of BaLaFeTiO6-δ, BaLaFeTi0.5Mn0.5O6-δ, and BaLaFe0.5Ti0.5MnO6-δ consist of nanodomains with different symmetries (Pm3m next to R-3c due to octahedral tilts), whereas the bulk X-ray powder diffraction patterns for these compounds correspond to the simple cubic structure. 57Fe Mössbauer spectrometry confirms that all materials contain high spin state Fe3+ ions which are strongly influenced by the chemical disorder

resulting from various cationic environments.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000402581200024 Publication Date 2017-04-20
  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 Open Access Not_Open_Access
  Notes This study has been supported by the Tunisian Ministry of Higher Education and Scientific Research and by the University of Antwerp BOF Grant 33024 funding scheme. Approved Most recent IF: 2.299
  Call Number EMAT @ emat @ c:irua:143988 Serial 4582
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Author Ranjbar, S.; Hadipour, A.; Vermang, B.; Batuk, M.; Hadermann, J.; Garud, S.; Sahayaraj, S.; Meuris, M.; Brammertz, G.; da Cunha, A.F.; Poortmans, J.
  Title P-N Junction Passivation in Kesterite Solar Cells by Use of Solution-Processed TiO2 Layer Type A1 Journal article
  Year (up) 2017 Publication IEEE journal of photovoltaics Abbreviated Journal Ieee J Photovolt
  Volume 7 Issue 7 Pages 1130-1135
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract In this work, we used a solution-processed TiO2 layer between Cu2ZnSnSe4 and CdS buffer layer to reduce the recombination at the p–n junction. Introducing the TiO2 layer showed a positive impact on VOC but fill factor and efficiency decreased. Using a KCN treatment, we could create openings in the TiO2 layer, as confirmed by transmission electron microscopy measurements. Formation of these openings in the TiO2 layer led to the improvement of the short-circuit current, fill factor, and the efficiency of the modified solar cells.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000404258900026 Publication Date 2017-04-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2156-3381 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.712 Times cited 2 Open Access OpenAccess
  Notes This work was supported in part by the European Union’s Horizon 2020 research and innovation program under Grant 640868, in part by the Flemish government, Department Economy, Science and Innovation, in part by the FEDER funds through the COMPETE 2020 Programme, and in part by the National Funds through FCT – Portuguese Foundation for Science and Technology under the project UID/CTM/50025/2013. The work of S. Ranjbar was supported by the Portuguese Science and Technology Foundation through Ph.D. grant SFRH/BD/78409/2011. The work of B. Vermang was supported by the Flemish Research Foundation FWO (mandate 12O4215N). Approved Most recent IF: 3.712
  Call Number EMAT @ emat @ c:irua:143986 Serial 4583
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Author Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M.
  Title Ab initio study of hydrogenic effective mass impurities in Si nanowires Type A1 Journal article
  Year (up) 2017 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
  Volume 29 Issue 29 Pages 095303
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000395103900002 Publication Date 2017-01-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.649 Times cited 1 Open Access
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; Approved Most recent IF: 2.649
  Call Number UA @ lucian @ c:irua:142447 Serial 4584
Permanent link to this record
 

 
Author Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M.
  Title Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N Type A1 Journal article
  Year (up) 2017 Publication Carbon Abbreviated Journal Carbon
  Volume 118 Issue 118 Pages 285-290
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Oxford Editor
  Language Wos 000401120800033 Publication Date 2017-03-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.337 Times cited 36 Open Access
  Notes Approved Most recent IF: 6.337
  Call Number UA @ lucian @ c:irua:143726 Serial 4588
Permanent link to this record
 

 
Author Petrovic, M.
  Title Characterization of scanning gate technique and transport in nanostructured graphene Type Doctoral thesis
  Year (up) 2017 Publication Abbreviated Journal
  Volume Issue Pages
  Keywords Doctoral thesis; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Antwerpen Editor
  Language Wos Publication Date
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN ISBN Additional Links UA library record
  Impact Factor Times cited Open Access
  Notes Approved Most recent IF: NA
  Call Number UA @ lucian @ c:irua:144015 Serial 4590
Permanent link to this record
 

 
Author Fernández Becerra, V.; Milošević, M.V.
  Title Dynamics of skyrmions and edge states in the resistive regime of mesoscopic p-wave superconductors Type A1 Journal article
  Year (up) 2017 Publication Physica: C : superconductivity Abbreviated Journal Physica C
  Volume 533 Issue 533 Pages 91-95
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract In a mesoscopic sample of a chiral p-wave superconductor, novel states comprising skyrmions and edge states have been stabilized in out-of-plane applied magnetic field. Using the time-dependent Ginzburg-Landau equations we shed light on the dynamic response of such states to an external applied current. Three different regimes are obtained, namely, the superconducting (stationary), resistive (non-stationary) and normal regime, similarly to conventional s-wave superconductors. However, in the resistive regime and depending on the external current, we found that moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortex, thereby providing new fingerprints for identification of p-wave superconductivity. (C) 2016 Elsevier B.V. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos 000395954100014 Publication Date 2016-07-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0921-4534 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.404 Times cited 3 Open Access
  Notes Approved Most recent IF: 1.404
  Call Number UA @ lucian @ c:irua:142534 Serial 4592
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Author Li, L.; Leenaerts, O.; Kong, X.; Chen, X.; Zhao, M.; Peeters, F.M.
  Title Gallium bismuth halide GaBi-X2 (X = I, Br, Cl) monolayers with distorted hexagonal framework: Novel room-temperature quantum spin Hall insulators Type A1 Journal article
  Year (up) 2017 Publication Nano Research Abbreviated Journal Nano Res
  Volume 10 Issue 10 Pages 2168-2180
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Quantum spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and their halides, which have a chair structure (regular hexagonal framework), have been widely studied. Using first-principles calculations, we formulate a new structure model for the functionalized group III-V monolayers, which consist of rectangular GaBi-X-2 (X = I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a far lower energy than the GaBi-X-2 monolayers with a chair structure. Remarkably, the DHF GaBi-X-2 monolayers are all QSH insulators, which exhibit sizeable nontrivial band gaps ranging from 0.17 to 0.39 eV. The band gaps can be widely tuned by applying different spin-orbit coupling strengths, resulting in a distorted Dirac cone.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000401320700029 Publication Date 2017-04-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1998-0124 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.354 Times cited 15 Open Access
  Notes ; This work was supported by 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. ; Approved Most recent IF: 7.354
  Call Number UA @ lucian @ c:irua:143739 Serial 4598
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Author Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M.
  Title Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations Type A1 Journal article
  Year (up) 2017 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 95 Issue 95 Pages 125415
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.
  Address
  Corporate Author Thesis
  Publisher American Physical Society Place of Publication New York, N.Y Editor
  Language Wos 000396013400005 Publication Date 2017-03-11
  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 29 Open Access
  Notes ; The authors acknowledge useful discussions with L. Wirtz and A. Molina-Sanchez. This work was supported by the Methusalem program and the Fonds voor Wetenschappelijk Onderzoek-Vlaanderen. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:142444 Serial 4603
Permanent link to this record
 

 
Author Petrovic, M.D.; Peeters, F.M.
  Title Quantum transport in graphene Hall bars : effects of side gates Type A1 Journal article
  Year (up) 2017 Publication Solid state communications Abbreviated Journal Solid State Commun
  Volume 257 Issue 257 Pages 20-26
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Quantum electron transport in side-gated graphene Hall bars is investigated in the presence of quantizing external magnetic fields. The asymmetric potential of four side-gates distorts the otherwise flat bands of the relativistic Landau levels, and creates new propagating states in the Landau spectrum (i.e. snake states). The existence of these new states leads to an interesting modification of the bend and Hall resistances, with new quantizing plateaus appearing in close proximity of the Landau levels. The electron guiding in this system can be understood by studying the current density profiles of the incoming and outgoing modes. From the fact that guided electrons fully transmit without any backscattering (similarly to edge states), we are able to analytically predict the values of the quantized resistances, and they match the resistance data we obtain with our numerical (tight-binding) method. These insights in the electron guiding will be useful in predicting the resistances for other side-gate configurations, and possibly in other system geometries, as long as there is no backscattering of the guided states.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000401101400005 Publication Date 2017-04-02
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0038-1098 ISBN Additional Links UA library record; WoS full record
  Impact Factor 1.554 Times cited Open Access
  Notes ; This work was supported by the Methusalem programme of the Flemish government. One of us (F. M. Peeters) acknowledges correspondence with K. Novoselov. ; Approved Most recent IF: 1.554
  Call Number UA @ lucian @ c:irua:143761 Serial 4604
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Author Petrovic, M.D.; Milovanović, S.P.; Peeters, F.M.
  Title Scanning gate microscopy of magnetic focusing in graphene devices : quantum versus classical simulation Type A1 Journal article
  Year (up) 2017 Publication Nanotechnology Abbreviated Journal Nanotechnology
  Volume 28 Issue 28 Pages 185202
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract We compare classical versus quantum electron transport in recently investigated magnetic focusing devices (Bhandari et al 2016 Nano Lett. 16 1690) exposed to the perturbing potential of a scanning gate microscope (SGM). Using the Landauer-Buttiker formalism for a multi-terminal device, we calculate resistance maps that are obtained as the SGM tip is scanned over the sample. There are three unique regimes in which the scanning tip can operate (focusing, repelling, and mixed regime) which are investigated. Tip interacts mostly with electrons with cyclotron trajectories passing directly underneath it, leaving a trail of modified current density behind it. Other (indirect) trajectories become relevant when the tip is placed near the edges of the sample, and current is scattered between the tip and the edge. We point out that, in contrast to SGM experiments on gapped semiconductors, the STM tip can induce a pn junction in graphene, which improves contrast and resolution in SGM. We also discuss possible explanations for spatial asymmetry of experimentally measured resistance maps, and connect it with specific configurations of the measuring probes.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Bristol Editor
  Language Wos 000399273800001 Publication Date 2017-03-17
  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 7 Open Access
  Notes ; This work was supported by the Methusalem program of the Flemish government. ; Approved Most recent IF: 3.44
  Call Number UA @ lucian @ c:irua:143639 Serial 4607
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Author De Beule, C.; Zarenia, M.; Partoens, B.
  Title Transmission in graphene-topological insulator heterostructures Type A1 Journal article
  Year (up) 2017 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 95 Issue 95 Pages 115424
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi2Se3-like topological insulator. We present a low-energy model for the graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers, and show that its features can be understood from antiresonances in the transmission probability.
  Address
  Corporate Author Thesis
  Publisher American Physical Society Place of Publication New York, N.Y Editor
  Language Wos 000399216700004 Publication Date 2017-03-22
  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 4 Open Access
  Notes ; The authors would like to thank B. Van Duppen for interesting discussions. This work was supported by the Flemish Research Foundation (FWO) through the Aspirant Fellowship of Christophe De Beule. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:143652 Serial 4609
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