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	Author	Zhao, H.J.; Misko, V.R.; Tempere, J.; Nori, F.
	Title	Pattern formation in vortex matter with pinning and frustrated intervortex interactions			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	104519
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
	Abstract	We investigate the effects related to vortex-core deformations when vortices approach each other. As a result of these vortex-core deformations, the vortex-vortex interaction effectively acquires an attractive component leading to a variety of vortex patterns typical for systems with nonmonotonic repulsive-attractive interaction, such as stripes and labyrinths. The core deformations are anisotropic and can induce frustration in the vortex-vortex interaction. In turn, this frustration has an impact on the resulting vortex patterns, which are analyzed in the presence of additional random pinning, as a function of the pinning strength. This analysis can be applicable to vortices in multiband superconductors or to vortices in Bose-Einstein condensates.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000399138800006	Publication Date	2017-03-30
	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	5	Open Access
	Notes	; We acknowledge fruitful discussions with E. Babaev and V. Gladilin. This work is partially supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20150595), the National Natural Science Foundation of China (Grants No. NSFC-U1432135, No. 11611140101, and No. 11674054), the “Odysseus” program of the Flemish Government and Flemish Research Foundation (FWO-Vl), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), the Research Fund of the University of Antwerp, the RIKEN iTHES Project, the MURI Center for Dynamic Magneto-Optics via the AFOSR Award No. FA9550-14-1-0040, the IMPACT program of JST, a Grant-in-Aid for Scientific Research (A), the Japan Society for the Promotion of Science (KAKENHI), CREST, and a grant from the John Templeton Foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:142429			Serial	4602
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	Author	Chin, C.-M.; Sena, R.P.; Hunter, E.C.; Hadermann, J.; Battle, P.D.
	Title	Interplay of structural chemistry and magnetism in perovskites : a study of CaLn₂Ni₂WO₉: Ln=La, Pr, Nd			Type	A1 Journal article
	Year	2017	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	251	Issue		Pages	224-232
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Polycrystalline samples of CaLn(2)Ni(2)WO(9) (Ln=La, Pr, Nd) have been synthesized and characterised by a combination of X-ray and neutron diffraction, electron microscopy and magnetometry. Each composition adopts a perovskite-like structure with a similar to 5.50, b similar to 5.56, c similar to 7.78 angstrom beta similar to 90.1 degrees in space group P2(1)/n. Of the two crystallographically distinct six-coordinate sites, one is occupied entirely (Ln=Pr) or predominantly (Ln=La, Nd) by Ni2+ and the other by Ni2+ and W6+ in a ratio of approximately 1:2. None of the compounds shows long-range magnetic order at 5 K. The magnetometry data show that the magnetic moments of the Ni2+ cations form a spin glass below 30 K in each case. The Pr3+ moments in CaPr2Ni2WO9 also freeze but the Nd3+ moments in CaNd2Ni2WO9 do not. This behaviour is contrasted with that observed in other (A,A')B2B'O-9 perovskites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000402581200030	Publication Date	2017-04-22
	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	5	Open Access	OpenAccess
	Notes	; We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and Oxford University for a graduate scholarship. We are grateful to Ivan da Silva who provided experimental assistance at ISIS and to Maria Batuk for help with the STEM-EDX analysis. ;			Approved	Most recent IF: 2.299
	Call Number	UA @ lucian @ c:irua:144179			Serial	4664
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	Author	Houben, K.; Couet, S.; Trekels, M.; Menendez, E.; Peissker, T.; Seo, J.W.; Hu, M.Y.; Zhao, J.Y.; Alp, E.E.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Bessas, D.; Brown, S.A.; Vantomme, A.; Temst, K.; Van Bael, M.J.
	Title	Lattice dynamics in Sn nanoislands and cluster-assembled films			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	15	Pages	155413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	To unravel the effects of phonon confinement, the influence of size and morphology on the atomic vibrations is investigated in Sn nanoislands and cluster-assembled films. Nuclear resonant inelastic x-ray scattering is used to probe the phonon densities of states of the Sn nanostructures which show significant broadening of the features compared to bulk phonon behavior. Supported by ab initio calculations, the broadening is attributed to phonon scattering and can be described within the damped harmonic oscillator model. Contrary to the expectations based on previous research, the appearance of high-energy modes above the cutoff energy is not observed. From the thermodynamic properties extracted from the phonon densities of states, it was found that grain boundary Sn atoms are bound by weaker forces than bulk Sn atoms.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000401762400008	Publication Date	2017-04-11
	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	5	Open Access
	Notes	; This work was supported by the Research Foundation-Flanders (FWO) and the Concerted Research Action (GOA/14/007). The authors acknowledge Hercules stichting (Projects No. AKUL/13/19 and No. AKUL/13/25). K.H. and S.C. thank the FWO for financial support. T.P. acknowledges the IWT for financial support. S.R., M.V.M., and B.P. acknowledge TOPBOF funding of the University of Antwerp Research Fund. J.W.S. acknowledges Hercules Stichting (Project No. AKUL/13/19). The authors want to thank R. Lieten for help with the XRD measurements and T. Picot for fruitful discussions. The authors gratefully acknowledge R. Ruffer and A. I. Chumakov for fruitful discussions and the European Synchrotron Radiation Facility for the measurement of the SnO<INF>2</INF> powder at the Nuclear Resonance beamline (ID-18). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144305			Serial	4667
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	Author	de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor			Type	A1 Journal article
	Year	2017	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	29	Issue	25	Pages	255702
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000402434900002	Publication Date	2017-02-15
	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	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:144183			Serial	4676
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	Author	Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
	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	4715
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	Author	Cautaerts, N.; Delville, R.; Dietz, W.; Verwerft, M.
	Title	Thermal creep properties of Ti-stabilized DIN 1.4970 (15-15Ti) austenitic stainless steel pressurized cladding tubes			Type	A1 Journal article
	Year	2017	Publication	Journal of nuclear materials	Abbreviated Journal	J Nucl Mater
	Volume	493	Issue		Pages	154-167
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	This paper presents a large database of thermal creep data from pressurized unirradiated DIN 1.4970 Ti-stabilized austenitic stainless steel (i.e. EN 1515CrNiMoTiB or “15-15Ti”) cladding tubes from more than 1000 bi-axial creep tests conducted during the fast reactor R&D program of the DeBeNe (Deutschland-Belgium- Netherlands) consortium between the 1960's to the late 1980's. The data comprises creep rate and time-to-rupture between 600 and 750 degrees C and a large range of stresses. The data spans tests on material from around 70 different heats and 30 different melts. Around one fourth of the data was obtained from cold worked material, the rest was obtained on cold worked + aged (800 degrees C, 2 h) material. The data are graphically presented in log-log graphs. The creep rate data is fit with a sinh correlation, the time to rupture data is fit with a modified exponential function through the Larson-Miller parameter. Local equivalent parameters to Norton's law are calculated and compared to literature values for these types of steels and related to possible creep mechanisms. Some time to rupture data above 950 degrees C is compared to literature dynamic recrystallization data. Time to rupture data between 600 and 750 degrees C is also compared to literature data from 316 steel. Time to rupture was correlated directly to creep rate with the Monkman-Grant relationship at different temperatures. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000408044000018	Publication Date	2017-06-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3115	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.048	Times cited	5	Open Access	OpenAccess
	Notes	; ;			Approved	Most recent IF: 2.048
	Call Number	UA @ lucian @ c:irua:145686			Serial	4753
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	Author	Van de Put, M.L.; Sorée, B.; Magnus, W.
	Title	Efficient solution of the Wigner-Liouville equation using a spectral decomposition of the force field			Type	A1 Journal article
	Year	2017	Publication	Journal of computational physics	Abbreviated Journal	J Comput Phys
	Volume	350	Issue		Pages	314-325
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The Wigner-Liouville equation is reformulated using a spectral decomposition of the classical force field instead of the potential energy. The latter is shown to simplify the Wigner-Liouville kernel both conceptually and numerically as the spectral force Wigner-Liouville equation avoids the numerical evaluation of the highly oscillatory Wigner kernel which is nonlocal in both position and momentum. The quantum mechanical evolution is instead governed by a term local in space and non-local in momentum, where the non locality in momentum has only a limited range. An interpretation of the time evolution in terms of two processes is presented; a classical evolution under the influence of the averaged driving field, and a probability-preserving quantum-mechanical generation and annihilation term. Using the inherent stability and reduced complexity, a direct deterministic numerical implementation using Chebyshev and Fourier pseudo-spectral methods is detailed. For the purpose of illustration, we present results for the time evolution of a one-dimensional resonant tunneling diode driven out of equilibrium. (C) 2017 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000413379000016	Publication Date	2017-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.744	Times cited	5	Open Access
	Notes	; ;			Approved	Most recent IF: 2.744
	Call Number	UA @ lucian @ c:irua:146630			Serial	4780
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	Author	Torfs, E.; Vajs, J.; Bidart de Macedo, M.; Cools, F.; Vanhoutte, B.; Gorbanev, Y.; Bogaerts, A.; Verschaeve, L.; Caljon, G.; Maes, L.; Delputte, P.; Cos, P.; Komrlj, J.; Cappoen, D.
	Title	Synthesis and in vitro investigation of halogenated 1,3-bis(4-nitrophenyl)triazenide salts as antitubercular compounds			Type	A1 Journal article
	Year	2017	Publication	Chemical biology and drug design	Abbreviated Journal	Chem Biol Drug Des
	Volume		Issue		Pages	1-10
	Keywords	A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazenides were synthesized and underwent biological evaluation. The potency of the series was confirmed against the Mycobacterium tuberculosis lab strain H37Ra, and for the most potent derivative, we observed a minimal inhibitory concentration of 0.85 μm. The potency of the triazenide derivatives against M. tuberculosis H37Ra was found to be highly dependent on the nature of the halogenated phenyl substituent and less dependent on cationic species used for the preparation of the salts. Although the inhibitory concentration against J774A.1 macrophages was observed at 3.08 μm, the cellular toxicity was not mediated by the generation of nitroxide intermediate as confirmed by electron paramagnetic resonance spectroscopy, whereas no in vitro mutagenicity could be observed for the new halogenated nitroaromatic triazenides when a trifluoromethyl substituent was present on both the aryl moieties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Copenhagen	Editor
	Language		Wos	000422952300027	Publication Date	2017-08-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1747-0277; 1747-0285; 1397-002x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.396	Times cited	5	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.396
	Call Number	UA @ lucian @ c:irua:147182			Serial	4794
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	Author	De Keyser, N.; van der Snickt, G.; Van Loon, A.; Legrand, S.; Wallert, A.; Janssens, K.
	Title	Jan Davidsz. de Heem (1606-1684): a technical examination of fruit and flower still lifes combining MA-XRF scanning, cross-section analysis and technical historical sources			Type	A1 Journal article
	Year	2017	Publication	Heritage science	Abbreviated Journal
	Volume	5	Issue		Pages	38
	Keywords	A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	This article discusses the technical examination of five flower and fruit still life paintings by the seventeenth century artist Jan Davidsz. de Heem (1606-1684). The painter is known for his meticulously composed and finely detailed still life paintings and is a master in imitating the surface textures of various fruits, flowers, and objects. Macro X-ray fluorescence (MA-XRF) scanning experiments were supplemented with a study of paint cross-sections and contemporary art technical sources with the aim of reconstructing the complex build-up of the overall lay-in of the composition and individual subjects. MA-XRF provided information on the distribution of key chemical elements present in painting materials and made it possible to recapture evidence of the different phases in the artist's working methods: from the application of the ground layers, to De Heem's characteristic oval-shaped underpaintings, and finally, the superposition of multiple paint layers in the working up of the paintings. SEM-EDX analysis of a limited number of paint cross-sections complemented the chemical images with local and layer-specific information on the microscale, providing more accuracy on the layer sequence and enabling the study of elements with a low atomic number for which the non-invasive technique is less sensitive. The results from this technical examination were in addition compared with recipes and paint instructions, to obtain a better understanding of the relation between the general practice and actual painting technique of Jan Davidsz. de Heem. Ultimately, this combined approach uncovered new information on De Heem's artistic practice and demonstrated the complementarity of the methods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000410414000001	Publication Date	2017-08-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7445	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	5	Open Access
	Notes	; This work is an extension of the Master thesis in Conservation-restoration (University of Antwerp, 2015-2016) of Nouchka De Keyser. Thesis supervisors were Dr. Geert Van der Snickt (Cultural heritage scientist, AXES, UA) and Dr. Olivier Schalm (Research scientist, UA). This research was supported by the Baillet Latour fund. The authors gratefully acknowledge the involved institutes (Rijksmuseum, the Mauritshuis and KMSKA) for the opportunity to examine the still life paintings of Jan Davidsz. de Heem. A great thanks is therefore due to Petria Noble, Pieter Roelofs, Anna Krekeler, Susan Smelt, Robert Erdmann, Abbie Vandivere, Edwin Buijsen and Masayuki Hinoue. SEM-EDX measurements were performed by Katrien Keune, scientific researcher at the Rijksmuseum. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:145628			Serial	5681
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	Author	Bjornavold, A.; Van Passel, S.
	Title	The lock-in effect and the greening of automotive cooling systems in the European Union			Type	A1 Journal article
	Year	2017	Publication	Journal Of Environmental Management	Abbreviated Journal	J Environ Manage
	Volume	203	Issue	3	Pages	1199-1207
	Keywords	A1 Journal article; Engineering Management (ENM)
	Abstract	As of 2017, the sale and use of the refrigerants most commonly used in automotive cooling systems – hydrofluorocarbons – are entirely banned in all new vehicles placed on the market in the European Union. These refrigerants have been recognised as potent greenhouse gases and, therefore, direct contributors to climate change. It is within this regulation-driven market that the technologies for a sustainable solution have been developed. However, this paper argues that the market for automotive cooling systems has been 'locked-in', which means that competing technologies, operating under dynamic increasing returns, will allow for one – potentially inferior technology – to dominate the market. Whilst such a situation is not uncommon, this paper discusses the way that regulation has reinforced a patented monopoly in 'picking winners': to the advantage of a synthetic chemical, R-1234yf, as opposed to the natural solution, which is CO2. By developing a generic conceptual framework of path dependence and lock-in, the presented evidence seeks to show how a snowballing effect has led to the intensification of differences in market share. We also argue that the automotive industry is potentially promoting short-term fixes, rather than long-term, sustainable and economically viable solutions. (C) 2017 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000413886300035	Publication Date	2017-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0301-4797	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
	Impact Factor	4.01	Times cited	5	Open Access
	Notes	; ;			Approved	Most recent IF: 4.01
	Call Number	UA @ admin @ c:irua:147374			Serial	6268
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	Author	de Araujo, J.L.B.; Munarin, F.F.; Farias, G.A.; Peeters, F.M.; Ferreira, W.P.
	Title	Structure and reentrant percolation in an inverse patchy colloidal system			Type	A1 Journal article
	Year	2017	Publication	Physical Review E	Abbreviated Journal
	Volume	95	Issue	6	Pages	062606
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional systems of inverse patchy colloids modeled as disks with a central charge and having their surface decorated with oppositely pointlike charged patches are investigated using molecular dynamics simulations. The self-assembly of the patchy colloids leads to diverse ground state configurations ranging from crystalline arrangements of monomers to linear clusters, ramified linear clusters and to percolated configurations. Two structural phase diagrams are constructed: (1) as a function of the net charge and area fraction, and (2) as a function of the net charge and the range of the pair interaction potential. An interesting reentrant percolation transition is obtained as a function of the net charge of the colloids. We identify distinct mechanisms that lead to the percolation transition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000404545700005	Publication Date	2017-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	5	Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:152628			Serial	8587
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	Author	Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B.
	Title	Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	8	Pages	085135
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000408342600003	Publication Date	2017-08-24
	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	6	Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @c:irua:145703			Serial	4703
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	Author	Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C.
	Title	How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching			Type	A1 Journal article
	Year	2017	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	9	Issue	9	Pages	1653-1661
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000395422800036	Publication Date	2016-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	6	Open Access	OpenAccess
	Notes	U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations.			Approved	Most recent IF: 7.367
	Call Number	PLASMANT @ plasmant @ c:irua:140091			Serial	4417
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	Author	Moors, K.; Sorée, B.; Magnus, W.
	Title	Resistivity scaling in metallic thin films and nanowires due to grain boundary and surface roughness scattering			Type	A1 Journal article
	Year	2017	Publication	Microelectronic engineering	Abbreviated Journal	Microelectron Eng
	Volume	167	Issue	167	Pages	37-41
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	A modeling approach, based on an analytical solution of the semiclassical multi-subband Boltzmann transport equation, is presented to study resistivity scaling in metallic thin films and nanowires due to grain boundary and surface roughness scattering. While taking into account the detailed statistical properties of grains, roughness and barrier material as well as the metallic band structure and quantum mechanical aspects of scattering and confinement, the model does not rely on phenomenological fitting parameters. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000390746000008	Publication Date	2016-10-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0167-9317	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.806	Times cited	6	Open Access
	Notes	; ;			Approved	Most recent IF: 1.806
	Call Number	UA @ lucian @ c:irua:140354			Serial	4460
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	Author	Khalilov, U.; Bogaerts, A.; Hussain, S.; Kovacevic, E.; Brault, P.; Boulmer-Leborgne, C.; Neyts, E.C.
	Title	Nanoscale mechanisms of CNT growth and etching in plasma environment			Type	A1 Journal article
	Year	2017	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	50	Issue	50	Pages	184001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-enhanced chemical deposition (PECVD) of carbon nanotubes has already been shown to allow chirality control to some extent. In PECVD, however, etching may occur simultaneously with the growth, and the occurrence of intermediate processes further significantly complicates the growth process. We here employ a computational approach with experimental support to study the plasma-based formation of Ni nanoclusters, Ni-catalyzed CNT growth and subsequent etching processes, in order to understand the underpinning nanoscale mechanisms. We find that hydrogen is the dominant factor in both the re-structuring of a Ni film and the subsequent appearance of Ni nanoclusters, as well as in the CNT nucleation and etching processes. The obtained results are compared with available theoretical and experimental studies and provide a deeper understanding of the occurring nanoscale mechanisms in plasma-assisted CNT nucleation and growth.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000398300900001	Publication Date	2017-04-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	6	Open Access	OpenAccess
	Notes	UK gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof A C T van Duin for sharing the ReaxFF code.			Approved	Most recent IF: 2.588
	Call Number	PLASMANT @ plasmant @ c:irua:141918			Serial	4533
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	Author	Zhang, S.; Sahin, H.; Torun, E.; Peeters, F.; Martien, D.; DaPron, T.; Dilley, N.; Newman, N.
	Title	Fundamental mechanisms responsible for the temperature coefficient of resonant frequency in microwave dielectric ceramics			Type	A1 Journal article
	Year	2017	Publication	Journal of the American Ceramic Society	Abbreviated Journal	J Am Ceram Soc
	Volume	100	Issue	100	Pages	1508-1516
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The temperature coefficient of resonant frequency ((f)) of a microwave resonator is determined by three materials parameters according to the following equation: (f)=-(1/2 (epsilon) + 1/2 + (L)), where (L), (epsilon), and are defined as the linear temperature coefficients of the lattice constant, dielectric constant, and magnetic permeability, respectively. We have experimentally determined each of these parameters for Ba(Zn1/3Ta2/3)O-3, 0.8 at.% Ni-doped Ba(Zn1/3Ta2/3)O-3, and Ba(Ni1/3Ta2/3)O-3 ceramics. These results, in combination with density functional theory calculations, have allowed us to develop a much improved understanding of the fundamental physical mechanisms responsible for the temperature coefficient of resonant frequency, (f).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Columbus, Ohio	Editor
	Language		Wos	000399610800034	Publication Date	2017-02-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.841	Times cited	6	Open Access
	Notes	; ;			Approved	Most recent IF: 2.841
	Call Number	UA @ lucian @ c:irua:143682			Serial	4597
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	Author	Stafford, B.H.; Sieger, M.; Ottolinger, R.; Meledin, A.; Strickland, N.M.; Wimbush, S.C.; Van Tendeloo, G.; Huehne, R.; Schultz, L.
	Title	Tilted BaHfO₃ nanorod artificial pinning centres in REBCO films on inclined substrate deposited-MgO coated conductor templates			Type	A1 Journal article
	Year	2017	Publication	Superconductor science and technology	Abbreviated Journal	Supercond Sci Tech
	Volume	30	Issue	5	Pages	055002
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We grow BaHfO3 (BHO) nanorods in REBa2Cu3O7-x (REBCO, RE: Gd or Y) thin films on metal tapes coated with the inclined substrate deposited (ISD)-MgO template by both electron beam physical vapour deposition and pulsed laser deposition. In both cases the nanorods are inclined by an angle of 21 degrees-29 degrees with respect to the sample surface normal as a consequence of the tilted growth of the REBCO film resulting from the ISD-MgO layer. We present angular critical current density (J(c)) anisotropy as well as field- and temperature-dependant J(c) data of the BHO nanorod-containing GdBCO films demonstrating an increase in J(c) over a wide range of temperatures between 30 and 77 K and magnetic fields up to 8 T. In addition, we show that the angle of the peak in the J(c) anisotropy curve resulting from the nanorods is dependent both on temperature and magnetic field. The largest J(c) enhancement from the addition of the nanorods was found to occur at 30 K, 3 T, resulting in a J(c) of 3.0 MA cm(-2).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000398860300001	Publication Date	2017-02-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-2048	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.878	Times cited	6	Open Access	Not_Open_Access
	Notes	; The authors would like to thank Anh Tu Bohn and other colleagues at THEVA Dunnschichtechnik GmbH for technical assistance and helpful discussion and R Nast for assistance with sample patterning. We also acknowledge partial support from EUROTAPES, a collaborative project funded by the European Commission's Seventh Framework Program (FP7/2007-2013) under Grant Agreement n. 280432. ;			Approved	Most recent IF: 2.878
	Call Number	UA @ lucian @ c:irua:143641			Serial	4694
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	Author	Saberi-Pouya, S.; Vazifehshenas, T.; Salavati-fard, T.; Farmanbar, M.
	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	4737
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	Author	Zebrowski, D.P.; Peeters, F.M.; Szafran, B.
	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	4739
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	Author	Tang, Y.; Sena, R.P.; Aydeev, M.; Battle, P.D.; Cadogan, J.M.; Hadermann, J.; Hunter, E.C.
	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	4743
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	Author	Michel, K.H.; Scuracchio, P.; Peeters, F.M.
	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	4751
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	Author	Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G.
	Title	Impact of layer alignment on the behavior of MoS₂-ZrS₂ tunnel field-effect transistors : an ab initio study			Type	A1 Journal article
	Year	2017	Publication	Physical review applied	Abbreviated Journal	Phys Rev Appl
	Volume	8	Issue	3	Pages	034017
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000411460400001	Publication Date	2017-09-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.808	Times cited	6	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.808
	Call Number	UA @ lucian @ c:irua:146741			Serial	4785
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	Author	Mirzakhani, M.; Zarenia, M.; Vasilopoulos, P.; Ketabi, S.A.; Peeters, F.M.
	Title	Landau levels in biased graphene structures with monolayer-bilayer interfaces			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	12	Pages	125430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electron energy spectrum in monolayer-bilayer-monolayer and in bilayer-monolayer-bilayer graphene structures is investigated and the effects of a perpendicular magnetic field and electric bias are studied. Different types of monolayer-bilayer interfaces are considered as zigzag (ZZ) or armchair (AC) junctions which modify considerably the bulk Landau levels (LLs) when the spectra are plotted as a function of the center coordinate of the cyclotron orbit. Far away from the two interfaces, one obtains the well-known LLs for extended monolayer or bilayer graphene. The LL structure changes significantly at the two interfaces or junctions where the valley degeneracy is lifted for both types of junctions, especially when the distance between them is approximately equal to the magnetic length. Varying the nonuniform bias and the width of this junction-to-junction region in either structure strongly influence the resulting spectra. Significant differences exist between ZZ and AC junctions in both structures. The densities of states (DOSs) for unbiased structures are symmetric in energy whereas those for biased structures are asymmetric. An external bias creates interface LLs in the gaps between the LLs of the unbiased system in which the DOS can be quite small. Such a pattern of LLs can be probed by scanning tunneling microscopy.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000411321800003	Publication Date	2017-09-21
	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 BOF-UA (Bijzonder Onderzoeks Fonds), the Canadian NSERC through Grant No. OGP0121756 (P.V.), and the Methusalem Program of the Flemish Government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146746			Serial	4787
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	Author	Grieb, T.; Krause, F.F.; Mahr, C.; Zillmann, D.; Müller-Caspary, K.; Schowalter, M.; Rosenauer, A.
	Title	Optimization of NBED simulations for disc-detection measurements			Type	A1 Journal article
	Year	2017	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	181	Issue		Pages	50-60
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Nano-beam electron diffraction (NBED) is a method which can be applied to measure lattice strain and polarisation fields in strained layer heterostructures and transistors. To investigate precision, accuracy and spatial resolution of such measurements in dependence of properties of the specimen as well as electron optical parameters, simulations of NBED patterns are required which allow to predict the result of common disc-detection algorithms. In this paper we demonstrate by focusing on the detection of the central disc in crystalline silicon that such simulations require to take several experimental characteristics into account in order to obtain results which are comparable to those from experimental NBED patterns. These experimental characteristics are the background intensity, the presence of Poisson noise caused by electron statistics and blurring caused by inelastic scattering and by the transfer quality of the microscope camera. By means of these optimized simulations, different effects of specimen properties on disc detection – such as strain, surface morphology and compositional changes on the nanometer scale – are investigated and discussed in the context of misinterpretation in experimental NBED evaluations. It is shown that changes in surface morphology and chemical composition lead to measured shifts of the central disc in the NBED pattern of tens to hundreds of grad. These shifts are of the same order of magnitude or even larger than shifts that could be caused by an electric polarisation field in the range of MV/cm. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000411170800006	Publication Date	2017-05-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	6	Open Access	Not_Open_Access
	Notes	; This work was supported by the German Research Foundation (DFG) under Contract No. R02057/11-1, R02057/4-2 and MU3660/1-1. ;			Approved	Most recent IF: 2.843
	Call Number	UA @ lucian @ c:irua:146725			Serial	4792
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	Author	Heijkers, S.; Bogaerts, A.
	Title	CO₂Conversion in a Gliding Arc Plasmatron: Elucidating the Chemistry through Kinetic Modeling			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	41	Pages	22644-22655
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	By means of chemical kinetics modeling, it is possible to elucidate the main dissociation mechanisms of CO2 in a gliding arc plasmatron (GAP). We obtain good agreement between the calculated and experimental conversions and energy efficiencies, indicating that the model can indeed be used to study the underlying mechanisms. The calculations predict that vibration-induced dissociation is the main dissociation mechanism of CO2, but it occurs mainly from the lowest vibrational levels because of fast thermalization of the vibrational distribution. Based on these findings, we propose ideas for improving the performance of the GAP, but testing of these ideas in the simulations reveals that they do not always lead to significant enhancement, because of other side effects, thus illustrating the complexity of the process. Nevertheless, the model allows more insight into the underlying mechanisms to be obtained and limitations to be identified.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000413617900007	Publication Date	2017-10-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	6	Open Access	OpenAccess
	Notes	Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0383.16N ;			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:147436			Serial	4801
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	Author	van Loon, A.; Noble, P.; Krekeler, A.; van der Snickt, G.; Janssens, K.; Abe, Y.; Nakai, I.; Dik, J.
	Title	Artificial orpiment, a new pigment in Rembrandt's palette			Type	A1 Journal article
	Year	2017	Publication	Heritage science	Abbreviated Journal
	Volume	5	Issue		Pages	26
	Keywords	A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	This paper reports on how the application of macro X-ray fluorescence (MA-XRF) imaging, in combination with the re-examination of existing paint cross-sections, has led to the discovery of a new pigment in Rembrandt's palette: artificial orpiment. In the NWO Science4Arts 'ReVisRembrandt' project, novel chemical imaging techniques are being developed and applied to the study of Rembrandt's late paintings in order to help resolve outstanding questions and to gain a better understanding of his late enigmatic painting technique. One of the selected case studies is the Portrait of a Couple as Isaac and Rebecca, known as 'The Jewish Bride', dated c. 1665 and on view in the Rijksmuseum. During the re-installation of the Rijksmuseum in 2013, the picture was scanned using the Bruker M6 Jetstream MAXRF scanner. The resulting elemental distribution maps made it possible to distinguish many features in the painting, such as bone black remains of the original hat (P, Ca maps), and the now discolored smalt-rich background (Co, Ni, As, K maps). The arsenic (As) map also revealed areas of high-intensity in Isaac's sleeve and Rebecca's dress where it could be established that it was not related with the pigment smalt that also contains arsenic. This pointed to the presence of a yellow or orange arsenic-containing pigment, such as realgar or orpiment that is not associated with the artist's palette. Subsequent examination of existing paint cross-sections from these locations taken by Karin Groen in the 1990s identified isolated, almost perfectly round particles of arsenic sulfide. The round shape corresponds with published findings on a purified form of artificial orpiment glass obtained by dry processing, a sublimation reaction. In bright field, the particles characteristically exhibit a dark cross in the middle caused by internal light reflections. The results of additional non-invasive techniques (portable XRD and portable Raman) are discussed, as well as the implications of this finding and how it fits with Rembrandt's late experimental painting technique.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000404916400001	Publication Date	2017-06-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7445	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	6	Open Access
	Notes	; This research is part of the Science4Arts Program, funded by the Netherlands Organization for Scientific Research (NWO) (Grant No. SFA-11-12). GVdS is supported by the Baillet Latour Fund. The authors would like to thank Lisette Vos, Rijksmuseum Amsterdam, for assisting with the MA-XRF scanning; Arisa Izumi and Airi Hirayama, students of the Tokyo University of Science, and Frederik Vanmeert, University of Antwerp, for assisting with the pXRD and pRaman measurements. We are also grateful to Rob Erdmann, Rijksmuseum Amsterdam, who made the curtain viewer to facilitate comparison of the visible image with the elemental distribution maps of the painting. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:144864			Serial	5479
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	Author	Verbruggen, S.W.; Van Hal, M.; Bosserez, T.; Rongé, J.; Hauchecorne, B.; Martens, J.A.; Lenaerts, S.
	Title	Harvesting hydrogen gas from air pollutants with an un-biased gas phase photo-electrochemical cell			Type	A1 Journal article
	Year	2017	Publication	Chemsuschem	Abbreviated Journal	Chemsuschem
	Volume	10	Issue	7	Pages	1413-1418
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	The concept of an all-gas-phase photo-electrochemical cell (PEC) producing hydrogen gas from volatile organic contaminated gas and light is presented. Without applying any external bias, organic contaminants are degraded and hydrogen gas is produced in separate electrode compartments. The system works most efficiently with organic pollutants in inert carrier gas. In the presence of oxygen gas, the cell performs less efficiently but still significant photocurrents are generated, showing the cell can be run on organic contaminated air. The purpose of this study is to demonstrate new application opportunities of PEC technology and to encourage further advancement toward photo-electrochemical remediation of air pollution with the attractive feature of simultaneous energy recovery and pollution abatement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000398838600017	Publication Date	2017-02-08
	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	6	Open Access
	Notes	; S.W.V. and J.R. acknowledge the Research Foundation-Flanders (FWO) for a postdoctoral fellowship. T.B. and J.A.M. acknowledge the Flemish government for long-term structural funding (Methusalem). Nicolaas Schewyck is greatly thanked for his experimental work during his master thesis. ;			Approved	Most recent IF: 7.226
	Call Number	UA @ admin @ c:irua:140922			Serial	5955
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	Author	Dadi, D.; Stellmacher, T.; Senbeta, F.; Van Passel, S.; Azadi, H.
	Title	Environmental and health impacts of effluents from textile industries in Ethiopia : the case of Gelan and Dukem, Oromia Regional State			Type	A1 Journal article
	Year	2017	Publication	Environmental Monitoring And Assessment	Abbreviated Journal	Environ Monit Assess
	Volume	189	Issue	1	Pages	11-30
	Keywords	A1 Journal article; Economics; Engineering Management (ENM)
	Abstract	This study focuses on four textile industries (DH-GEDA, NOYA, ALMHADI, and ALSAR) established between 2005 and 2008 in the peri-urban areas of Dukem and Gelan. The objectives of the study were to generate baseline information regarding the concentration levels of selected pollutants and to analyze their effects on biophysical environments. This study also attempts to explore the level of exposure that humans and livestock have to polluted effluents and the effects thereof. The findings of this study are based on data empirically collected from two sources: laboratory analysis of sample effluents from the four selected textile plants and quantitative as well as qualitative socioeconomic data collection. As part of the latter, a household survey and focus group discussions (FGDs) with elderly and other focal persons were employed in the towns of Dukem and Gelan. The results of the study show that large concentrations of biological oxygen demand (BOD5), chemical oxygen demand (COD), total suspended solids (TSS), and pH were found in all the observed textile industries, at levels beyond the permissible discharge limit set by the national Environmental Protection Authority (EPA). Furthermore, sulfide (S2), R-phosphate (R-PO43), and Zn were found in large concentrations in DH-GEDA and ALMHADI, while high concentrations were also identified in samples taken from ALSAR and ALMHADI. In spite of the clear-cut legal tools, this study shows that the local environment, people, and their livestock are exposed to highly contaminated effluents. We therefore recommend that the respective federal and regional government bodies should reexamine the compliance to and actual implementation of the existing legal procedures and regulations and respond appropriately.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000392300300011	Publication Date	2016-12-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0167-6369; 1573-2967	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.687	Times cited	6	Open Access
	Notes	; In preparing this work, different organizations and institutions contributed immensely and therefore deserve acknowledgment. I would like to thank WHO for their financial support in collecting field samples, the purchase of chemicals, and various types of equipment required for the laboratory activities. I would also like to thank DAAD and the Post Graduate Program at Addis Ababa University for their financial support during my field stay in order to conduct the household survey. The authors wish to thank Ms. Bethany Gardner from the Department of Linguistics, the State University of New York at Binghamton, for her kind help in improving the English of this text. ;			Approved	Most recent IF: 1.687
	Call Number	UA @ admin @ c:irua:139039			Serial	6198
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	Author	Mirzakhani, M.; Zarenia, M.; Vasilopoulos, P.; Peeters, F.M.
	Title	Electrostatically confined trilayer graphene quantum dots			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal
	Volume	95	Issue	15	Pages	155434
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Electrically gating of trilayer graphene (TLG) opens a band gap offering the possibility to electrically engineer TLG quantum dots. We study the energy levels of such quantum dots and investigate their dependence on a perpendicular magnetic field B and different types of stacking of the graphene layers. The dots are modeled as circular and confined by a truncated parabolic potential which can be realized by nanostructured gates or position-dependent doping. The energy spectra exhibit the intervalley symmetry E-K(e) (m) = -E (h)(K') (m) for the electron (e) and hole (h) states, where m is the angular momentum quantum number and K and K' label the two valleys. The electron and hole spectra for B = 0 are twofold degenerate due to the intervalley symmetry E-K (m) = E-K' [-(m + 1)]. For both ABC [alpha = 1.5 (1.2) for large (small) R] and ABA (alpha = 1) stackings, the lowest-energy levels show approximately a R-alpha dependence on the dot radius R in contrast with the 1/R-3 one for ABC-stacked dots with infinite-mass boundary. As functions of the field B, the oscillator strengths for dipole-allowed transitions differ drastically for the two types of stackings.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000399797200003	Publication Date	2017-04-22
	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		Times cited	6	Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:152652			Serial	7878
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	Author	Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K.
	Title	Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings			Type	A1 Journal article
	Year	2017	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	89	Issue	89	Pages	3326-3334
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000397478300015	Publication Date	2017-02-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	7	Open Access	OpenAccess
	Notes	; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ lucian @ c:irua:140886			Serial	4451
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