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	Author	Guzzinati, G.; Ghielens, W.; Mahr, C.; Béché, A.; Rosenauer, A.; Calders, T.; Verbeeck, J.
	Title	Electron Bessel beam diffraction for precise and accurate nanoscale strain mapping			Type	A1 Journal article
	Year	2019	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	114	Issue	24	Pages	243501
	Keywords	A1 Journal article; ADReM Data Lab (ADReM); Electron microscopy for materials research (EMAT)
	Abstract	Strain has a strong effect on the properties of materials and the performance of electronic devices. Their ever shrinking size translates into a constant demand for accurate and precise measurement methods with a very high spatial resolution. In this regard, transmission electron microscopes are key instruments thanks to their ability to map strain with a subnanometer resolution. Here, we present a method to measure strain at the nanometer scale based on the diffraction of electron Bessel beams. We demonstrate that our method offers a strain sensitivity better than 2.5 × 10−4 and an accuracy of 1.5 × 10−3, competing with, or outperforming, the best existing methods with a simple and easy to use experimental setup.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472599100019	Publication Date	2019-06-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	17	Open Access	OpenAccess
	Notes	Deutsche Forschungsgemeinschaft, RO2057/12-2 ; Fonds Wetenschappelijk Onderzoek, G.0934.17N ;			Approved	Most recent IF: 3.411
	Call Number	EMAT @ emat @UA @ admin @ c:irua:160119			Serial	5181
Permanent link to this record



	Author	Li, L.L.; Peeters, F.M.
	Title	Strain engineered linear dichroism and Faraday rotation in few-layer phosphorene			Type	A1 Journal article
	Year	2019	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	114	Issue	24	Pages	243102
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate theoretically the linear dichroism and the Faraday rotation of strained few-layer phosphorene, where strain is applied uniaxially along the armchair or zigzag direction of the phosphorene lattice. We calculate the optical conductivity tensor of uniaxially strained few-layer phosphorene by means of the Kubo formula within the tight-binding approach. We show that the linear dichroism and the Faraday rotation of few-layer phosphorene can be significantly modulated by the applied strain. The modulation depends strongly on both the magnitude and direction of strain and becomes more pronounced with increasing number of phosphorene layers. Our results are relevant for mechano-optoelectronic applications based on optical absorption and Hall effects in strained few-layer phosphorene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472599100029	Publication Date	2019-06-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	12	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA Project TRANS-2D-TMD. ;			Approved	Most recent IF: 3.411
	Call Number	UA @ admin @ c:irua:161327			Serial	5428
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	Author	Zarenia, M.; Conti, S.; Peeters, F.M.; Neilson, D.
	Title	Coulomb drag in strongly coupled quantum wells : temperature dependence of the many-body correlations			Type	A1 Journal article
	Year	2019	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	115	Issue	20	Pages	202105
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the effect of the temperature dependence of many-body correlations on hole-hole Coulomb drag in strongly coupled GaAs/GaAlAs double quantum wells. For arbitrary temperatures, we obtained the correlations using the classical-map hypernetted-chain approach. We compare the temperature dependence of the resulting drag resistivities rho D(T) at different densities with rho D(T) calculated assuming correlations fixed at zero temperature. Comparing the results with those when correlations are completely neglected, we confirm that correlations significantly increase the drag. We find that the drag becomes sensitive to the temperature dependence of T greater than or similar to 2TF, twice the Fermi temperature. Our results show excellent agreement with available experimental data. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000498619400007	Publication Date	2019-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 3.411
	Call Number	UA @ admin @ c:irua:165135			Serial	6291
Permanent link to this record



	Author	Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
	Title	Transport of cystine across xC-antiporter			Type	A1 Journal article
	Year	2019	Publication	Archives of biochemistry and biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	664	Issue		Pages	117-126
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461411200014	Publication Date	2019-02-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.165	Times cited	3	Open Access	OpenAccess
	Notes	Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript.			Approved	Most recent IF: 3.165
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:158571			Serial	5183
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	Author	Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
	Title	Effect of oxidative stress on cystine transportation by xC‾ antiporter			Type	A1 Journal article
	Year	2019	Publication	Archives of biochemistry and biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	674	Issue		Pages	108114
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We performed computer simulations to investigate the eﬀect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Speciﬁcally, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) conﬁguration of xCT, and to study the eﬀect of oxidation, we modiﬁed the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more eﬀective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000525439700011	Publication Date	2019-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.165	Times cited		Open Access
	Notes	Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges ﬁnancial support from the Research Foundation − Flanders (FWO), grant number 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript.			Approved	Most recent IF: 3.165
	Call Number	PLASMANT @ plasmant @c:irua:163474			Serial	5372
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	Author	Tummers, A.; Wallert, A.; De Keyser, N.
	Title	Supplementing the eye : the technical analysis of Frans Hals's paintings – ii			Type	A1 Journal article
	Year	2019	Publication	The Burlington magazine	Abbreviated Journal
	Volume	161	Issue	1401	Pages	996-1003
	Keywords	A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	The painting 'Two fisherboys' has long caused confusion among experts. A close comparison of the painting with a forgery by Han van Meegeren and Frans Hals's `Fisherboy' solves the conundrum and provides valuable insights into the merits and drawbacks of modern analytical techniques.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000500540400006	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0007-6287; 2044-9925	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:165106			Serial	8624
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	Author	Perreault, P.; Robert, E.; Patience, G.S.
	Title	Experimental methods in chemical engineering : mass spectrometry – MS			Type	A1 Journal article
	Year	2019	Publication	The Canadian journal of chemical engineering	Abbreviated Journal
	Volume	97	Issue	5	Pages	1036-1042
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Mass spectrometry identifies the atomic mass of molecules and fragments in the gas phase. The spectrometer ionizes the molecules that then pass through an electric or magnetic field towards a detector. The field modifies the molecule's trajectory and we infer mass from its direction and velocity in a static field or from the stability of its path in a dynamic field. The electric current is amplified and a mass spectrum is generated from the location or timing of the signal from the detector, translated into a plot of the intensity as a function of the mass‐over‐charge ratio. It is field deployable, measures concentrations in real time with a temporal resolution better than 100 ms, and detection limits of fg. However, the signal drifts with time so we have to calibrate it as frequently as every hour. Calibrating requires multiple mixtures with varying concentrations to map the non‐linear response. The Web of Science Core Collection indexed over 60 000 articles that refer to MS (2016 and 2017) with applications ranging from permanent gas analysis, to identifying protein, forensic science, and natural products. The bibliometric software VOSViewer(2010) identified four clusters of research related to MS: (1) proteomics, proteins, plasma, and metabolomics; (2) solid phase extraction together with gas chromatography; (3) tandem mass spectrometry and liquid chromatography; and (4) waste water and toxicity. We expect that the technique will continue to evolve with increased sensitivity, lower drift, and greater specificity. Miniaturization efforts should also continue in order to develop faster field deployable instruments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468025000001	Publication Date	2019-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-4034; 1939-019x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:162123			Serial	7947
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	Author	Khalilov, U.; Vets, C.; Neyts, E.C.
	Title	Catalyzed growth of encapsulated carbyne			Type	A1 Journal article
	Year	2019	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	153	Issue		Pages	1-5
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and ﬁrst-principles calculations. We ﬁnd that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we ﬁnd that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000485054200001	Publication Date	2019-07-01
	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		Open Access	Not_Open_Access
	Notes	Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the ﬁnancial support from the Fund of Scientiﬁc Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. 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 University of Antwerp.			Approved	Most recent IF: 6.337
	Call Number	PLASMANT @ plasmant @c:irua:160695			Serial	5187
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	Author	Li, L.; Kong, X.; Peeters, F.M.
	Title	New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity			Type	A1 Journal article
	Year	2019	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	141	Issue	141	Pages	712-718
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000450312600072	Publication Date	2018-10-01
	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	43	Open Access
	Notes	; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. 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: 6.337
	Call Number	UA @ admin @ c:irua:155364			Serial	5222
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	Author	Charalampopoulou, E.; Delville, R.; Verwerft, M.; Lambrinou, K.; Schryvers, D.
	Title	Transmission electron microscopy study of complex oxide scales on DIN 1.4970 steel exposed to liquid Pb-Bi eutectic			Type	A1 Journal article
	Year	2019	Publication	Corrosion science	Abbreviated Journal	Corrosion Science
	Volume	147	Issue		Pages	22-31
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The deployment of Gen-IV lead-cooled fast reactors requires a good compatibility between the selected structural/cladding steels and the inherently corrosive heavy liquid metal coolant. An effective liquid metal corrosion mitigation strategy involves the in-situ steel passivation in contact with the oxygen-containing Pb-alloy coolant. Transmission electron microscopy was used in this work to study the multi-layered oxide scales forming on an austenitic stainless steel fuel cladding exposed to oxygen-containing (CO ≈ 10−6 mass%) static liquid leadbismuth eutectic (LBE) for 1000 h between 400 and 500 °C. The oxide scale constituents were analyzed, including the intertwined phases comprising the innermost biphasic layer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000456902100003	Publication Date	2018-10-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0010938X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	5	Open Access	OpenAccess
	Notes	The authors would like to thank J. Joris for the technical support during corrosion testing and J. Lim for the manufacturing and calibration of the oxygen sensors and oxygen pumps used in this work. E. Charalampopoulou personally thanks H. Heidari, S. Pourbabak, A. Orekhov (EMAT) and N. Cautaerts (EMAT, SCK•CEN), for their valuable help with the training of the FEI Tecnai Osiris S/TEM and Jeol 3000 S/ TEM, respectively, as well as S. Van den Broeck (EMAT), J. Pakarinen (SCK•CEN) and W. Van Renterghem (SCK•CEN) for FIB sample preparation. Moreover, the authors gratefully acknowledge the funding provided in the framework of the ongoing development of the MYRRHA irradiation facility. The research leading to these results falls within the framework of the European Energy Research Alliance Joint Programme on Nuclear Materials (EERA JPNM).			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @UA @ admin @ c:irua:157541			Serial	5164
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	Author	Gaetani, C.; Gheno, G.; Borroni, M.; De Wael, K.; Moretto, L.M.; Ugo, P.
	Title	Nanoelectrode ensemble immunosensing for the electrochemical identification of ovalbumin in works of art			Type	A1 Journal article
	Year	2019	Publication	Electrochimica acta	Abbreviated Journal	Electrochim Acta
	Volume	312	Issue	312	Pages	72-79
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	This research is aimed to the study and application of an electrochemical immunosensor for the detection of ovalbumin (OVA) from egg white (or albumen) used as a binder in some works of art, such as some historical photographic prints and tempera paintings. The immunosensor takes advantage of the interesting biodetection capabilities offered by nanoelectrode ensembles (NEEs). The NEEs used to this aim are prepared by template deposition of gold nanoelectrodes within the pores of track-etched polycarbonate (PC) membranes. The affinity of polycarbonate for proteins is exploited to capture OVA from the aqueous extract obtained by incubation in phosphate buffer of a small sample fragment (<1 mg). The captured protein is reacted selectively with anti-OVA antibody, labelled with glucose oxidase (GOx). In the case of positive response, the addition of the GOx substrate (i.e. glucose) and a suitable redox mediator (a ferrocenyl derivative) reflects in the up rise of an electrocatalytic oxidation current, which depends on the OVA amount captured on the NEE, this amount correlating with OVA concentration in the extract. After optimization, the sensor is successfully applied to identify OVA in photographic prints dating back to the late 19th century, as well as in ancient tempera paintings from the 15th and 18th centuries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468595500008	Publication Date	2019-04-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-4686	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.798	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 4.798
	Call Number	UA @ admin @ c:irua:159573			Serial	5743
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	Author	Cassidy, S.J.; Pitcher, M.J.; Lim, J.J.K.; Hadermann, J.; Allen, J.P.; Watson, G.W.; Britto, S.; Chong, E.J.; Free, D.G.; Grey, C.P.; Clarke, S.J.
	Title	Layered CeSO and LiCeSO oxide chalcogenides obtained via topotactic oxidative and reductive transformations			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	6	Pages	3838-3850
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The chemical accessibility of the Celv oxidation state enables redox chemistry to be performed on the naturally coinagemetal -deficient phases CeM1-xSO (M = Cu, Ag). A metastable black compound with the PbFC1 structure type (space group P4/nmm: a = 3.8396(1) angstrom, c = 6.607(4) angstrom, V = 97.40(6) angstrom(3)) and a composition approaching CeSO is obtained by deintercalation of Ag from CeAg0.8SO. High-resolution transmission electron microscopy reveals the presence of large defect-free regions in CeSO, but stacking faults are also evident which can be incorporated into a quantitative model to account for the severe peak anisotropy evident in all the highresolution X-ray and neutron diffractograms of bulk CeSO samples; these suggest that a few percent of residual Ag remains. A strawcolored compound with the filled PbFCI (i.e., ZrSiCuAs- or HfCuSi2type) structure (space group P4/nmm: a = 3.98171(1) angstrom, c = 8.70913(5) angstrom, V = 138.075(1) angstrom 3) and a composition close to LiCeSO, but with small amounts of residual Ag, is obtained by direct reductive lithiation of CeAga8S0 or by insertion of Li into CeSO using chemical or electrochemical means. Computation of the band structure of pure, stoichiometric CeSO predicts it to be a Ce' compound with the 4f-states lying approximately 1 eV above the sulfide-dominated valence band maximum. Accordingly, the effective magnetic moment per Ce ion measured in the CeSO samples is much reduced from the value found for the Ce3+-containing LiCeSO, and the residual paramagnetism corresponds to the Ce3+ ions remaining due to the presence of residual Ag, which presumably reflects the difficulty of stabilizing Ce' in the presence of sulfide (S2-). Comparison of the behavior of CeCu0.8SO with that of CeCu0.8SO reveals much slower reaction kinetics associated with the Cu,_xS layers, and this enables intermediate CeCui LixSO phases to be isolated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461978700036	Publication Date	2019-02-25
	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		Open Access	OpenAccess
	Notes	; We thank the UK EPSRC (EP/M020517/1 and EP/P018874/1), the Leverhulme Trust (RPG-2014-221), and Science Foundation Ireland (Grant 12/IA/1414) for funding and the EPSRC for additional studentship support. We acknowledge the ISIS pulsed neutron and muon source and the Diamond Light Source Ltd. (EE13284 and EE18786) and the ESRF for the award of beam time. We thank Dr. R I. Smith for assistance on the neutron beamlines, Dr. A. Baker and Dr. C. Murray for support on III, and Dr. C. Curls for support on ID31. ;			Approved	Most recent IF: 4.857
	Call Number	UA @ admin @ c:irua:159426			Serial	5253
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	Author	Tunca, B.; Lapauw, T.; Delville, R.; Neuville, D.R.; Hennet, L.; Thiaudiere, D.; Ouisse, T.; Hadermann, J.; Vleugels, J.; Lambrinou, K.
	Title	Synthesis and Characterization of Double Solid Solution (Zr,Ti)(2)(Al,Sn)C MAX Phase Ceramics			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	10	Pages	6669-6683
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Quasi phase-pure (>98 wt %) MAX phase solid solution ceramics with the (ZryTi)(2)(Al-0.5,Sn-0.5)C stoichiometry and variable Zr/Ti ratios were synthesized by both reactive hot pressing and pressureless sintering of ZrH2, TiH2, Al, Sn, and C powder mixtures. The influence of the different processing parameters, such as applied pressure and sintering atmosphere, on phase purity and microstructure of the produced ceramics was investigated. The addition of Sn to the (Zr,Ti)(2)AlC system was the key to achieve phase purity. Its effect on the crystal structure of a 211-type MAX phase was assessed by calculating the distortions of the octahedral M6C and trigonal M(6)A prisms due to steric effects. The M(6)A prismatic distortion values were found to be smaller in Sn-containing double solid solutions than in the (Zr,Ti)(2)AlC MAX phases. The coefficients of thermal expansion along the < a > and < c > directions were measured by means of Rietveld refinement of high-temperature synchrotron X-ray diffraction data of (Zr1-x,Ti-x)(2)(Al-0.5,Sn-0.5)C MAX phase solid solutions with x = 0, 0.3, 0.7, and 1. The thermal expansion coefficient data of the Ti-2(Al-0.5,Sn-0.5)C solid solution were compared with those of the Ti2AlC and Ti2SnC ternary compounds. The thermal expansion anisotropy increased in the (Zr,Ti)(2)(Al-0.5,Sn-0.5)C double solid solution MAX phases as compared to the Zr-2(Al-0.5,Sn-0.5)C and Ti-2(Al-0.5,Sn-0.5)C end-members.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000469304700014	Publication Date	2019-05-01
	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	; H. Roussel and D. Pinek are acknowledged for the Ti<INF>2</INF>SnC single-crystal production and high-temperature XRD measurements performed at Grenoble INP-LMGP-CMTC. This research was funded partly by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/2007-2013 under Grant Agreement No. 604862 (FP7MatISSE), and partly by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). T.L. thanks the Agency for Innovation by Science and Technology (IWT), Flanders, Belgium, for Ph.D. Grant No. 131081. B.T. acknowledges the financial support of the SCK.CEN Academy for Nuclear Science and Technology. All authors gratefully acknowledge Synchrotron SOLEIL for the allocated time at the DIFFABS beamline in association with Project 20161410 entitled “Investigation of (Zr-Ti)-Al-C MAX phases with in-situ high-temperature XRD” and the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM). ;			Approved	Most recent IF: 4.857
	Call Number	UA @ admin @ c:irua:160318			Serial	5261
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	Author	Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A.
	Title	Exsolution of SrO during the Topochemical Conversion of LaSr₃CoRuO₈to the Oxyhydride LaSr₃CoRuO₄H₄			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	21	Pages	14863-14870
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000494894400062	Publication Date	2019-11-04
	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	1	Open Access
	Notes	We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N.			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @c:irua:164625			Serial	5434
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	Author	Mohammed, M.; Verhulst, A.S.; Verreck, D.; Van de Put, M.L.; Magnus, W.; Sorée, B.; Groeseneken, G.
	Title	Phonon-assisted tunneling in direct-bandgap semiconductors			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	1	Pages	015701
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In tunnel field-effect transistors, trap-assisted tunneling (TAT) is one of the probable causes for degraded subthreshold swing. The accurate quantum-mechanical (QM) assessment of TAT currents also requires a QM treatment of phonon-assisted tunneling (PAT) currents. Therefore, we present a multi-band PAT current formalism within the framework of the quantum transmitting boundary method. An envelope function approximation is used to construct the electron-phonon coupling terms corresponding to local Frohlich-based phonon-assisted inter-band tunneling in direct-bandgap III-V semiconductors. The PAT current density is studied in up to 100 nm long and 20 nm wide p-n diodes with the 2- and 15-band material description of our formalism. We observe an inefficient electron-phonon coupling across the tunneling junction. We further demonstrate the dependence of PAT currents on the device length, for our non-self-consistent formalism which neglects changes in the electron distribution function caused by the electron-phonon coupling. Finally, we discuss the differences in doping dependence between direct band-to-band tunneling and PAT current. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000455350200021	Publication Date	2019-01-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	2	Open Access
	Notes	; This work was supported by Imec's Industrial Affiliation Program. ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:156735			Serial	5224
Permanent link to this record



	Author	Milovanović, S.P.; Covaci, L.; Peeters, F.M.
	Title	Strain fields in graphene induced by nanopillar mesh			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	8	Pages	082534
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The mechanical and electronic properties of a graphene membrane placed on top of a triangular superlattice of nanopillars are investigated. We use molecular dynamics simulations to access the deformation fields and the tight-binding approaches to calculate the electronic properties. Ripples form in the graphene layer that span across the unit cell, connecting neighboring pillars, in agreement with recent experiments. We find that the resulting pseudo-magnetic field (PMF) varies strongly across the unit cell. We investigate the dependence of PMF on unit cell boundary conditions, height of the pillars, and the strength of the van der Waals interaction between graphene and the substrate. We find direct correspondence with typical experiments on pillars, showing intrinsic “slack” in the graphene membrane. PMF values are confirmed by the local density of states calculations performed at different positions of the unit cell showing pseudo-Landau levels with varying spacings. Our findings regarding the relaxed membrane configuration and the induced strains are transferable to other flexible 2D membranes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000460033800038	Publication Date	2019-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	9	Open Access
	Notes	; S.P.M. is supported by the Flemish Science Foundation (FWO). ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:158605			Serial	5231
Permanent link to this record



	Author	Gu, J.-G.; Zhang, Y.; Gao, M.-X.; Wang, H.-Y.; Zhang, Q.-Z.; Yi, L.; Jiang, W.
	Title	Enhancement of surface discharge in catalyst pores in dielectric barrier discharges			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	15	Pages	153303
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The generation of high-density plasmas on the surface of porous catalysts is very important for plasma catalysis, as it determines the active surface of the catalyst that is available for the reaction. In this work, we investigate the mechanism of surface and volume plasma streamer formation and propagation near micro-sized pores in dielectric barrier discharges operating in air at atmospheric pressure. A two-dimensional particle-in-cell/ Monte Carlo collision model is used to model the individual kinetic behavior of plasma species. Our calculations indicate that the surface discharge is enhanced on the surface of the catalyst pores compared with the microdischarge inside the catalyst pores. The reason is that the surface ionization wave induces surface charging along the catalyst pore sidewalls, leading to a strong electric field along the pore sidewalls, which in turn further enhances the surface discharge. Therefore, highly concentrated reactive species occur on the surfaces of the catalyst pores, indicating high-density plasmas on the surface of porous catalysts. Indeed, the maximum electron impact excitation and ionization rates occur on the pore surface, indicating the more pronounced production of excited state and electron-ion pairs on the pore surface than inside the pore, which may profoundly affect the plasma catalytic process. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000465441200022	Publication Date	2019-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	4	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:160397			Serial	5273
Permanent link to this record



	Author	Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Loo, R.; Vandervorst, W.
	Title	Evolution of phosphorus-vacancy clusters in epitaxial germanium			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	2	Pages	025701
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The E centers (dopant-vacancy pairs) play a significant role in dopant deactivation in semiconductors. In order to gain insight into dopant-defect interactions during epitaxial growth of in situ phosphorus doped Ge, positron annihilation spectroscopy, which is sensitive to open-volume defects, was performed on Ge layers grown by chemical vapor deposition with different concentrations of phosphorus (similar to 1 x 10(18)-1 x 10(20) cm(-3)). Experimental results supported by first-principles calculations based on the two component density-functional theory gave evidence for the existence of mono-vacancies decorated by several phosphorus atoms as the dominant defect type in the epitaxial Ge. The concentration of vacancies increases with the amount of P-doping. The number of P atoms around the vacancy also increases, depending on the P concentration. The evolution of P-n-V clusters in Ge contributes significantly to the dopant deactivation. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000455922100057	Publication Date	2019-01-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:156722			Serial	5274
Permanent link to this record



	Author	Piorra, A.; Hrkac, V.; Wolff, N.; Zamponi, C.; Duppel, V.; Hadermann, J.; Kienle, L.; Quandt, E.
	Title	(Ba_0.85Ca_0.15)(Ti_0.9Zr_0.1)O₃ thin films prepared by PLD : relaxor properties and complex microstructure			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	24	Pages	244103
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Ferroelectric lead-free thin films of the composition (Ba0.85Ca0.15)(Ti0.9Zr0.1)O-3 (BCZT) were deposited by pulsed laser deposition on Pt/TiO2/SiO2/Si substrates using a ceramic BCZT target prepared by a conventional solid state reaction. The target material itself shows a piezoelectric coefficient of d(33)=640pm/V. The (111) textured thin films possess a thickness of up to 1.1 mu m and exhibit a clamped piezoelectric response f of up to 190pm/V, a dielectric coefficient of (r)=2000 at room temperature, and a pronounced relaxor behavior. As indicated by transmission electron microscopy, the thin films are composed of longitudinal micrometersized columns with similar to 100nm lateral dimension that are separated at twin- and antiphase boundaries. The superposition phenomena according to this columnar growth were simulated based on suitable supercells. The major structural component is described as a tetragonal distorted variant of the perovskite parent type; however, frequently coherently intergrown nanodomains were observed indicating a much more complex structure that is characterized by a 7-layer modulation along the growth direction of the films.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000474439600002	Publication Date	2019-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access
	Notes	; The authors want to thank Dr. Martina Luysberg and Dr. Lothar Houben from the Ernst Ruska Centre in Julich for discussion and CS-corrected microscopy. Funding of this work via the DFG (No. CRC1261) “Magnetoelectric Sensors: From Composite Materials to Biomagnetic Diagnostics” and the PAK902 is gratefully acknowledged. ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:161310			Serial	5399
Permanent link to this record



	Author	Chen, Q.; Li, L.L.; Peeters, F.M.
	Title	Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	24	Pages	244303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000474439600026	Publication Date	2019-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	11	Open Access
	Notes	; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:161309			Serial	5417
Permanent link to this record



	Author	Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Porret, C.; Loo, R.; Vandervorst, W.
	Title	Heavily phosphorus doped germanium : strong interaction of phosphorus with vacancies and impact of tin alloying on doping activation			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	22	Pages	225703
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge1 xSnx films were grown by chemical vapor deposition with different P concentrations in the 3: 0 1019-1: 5 1020 cm 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus-vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium-tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that Pn-V (vacancy) complexes are energetically more stable than the corresponding SnmPn-V and Snm-V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. he strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge1 xSnx. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000471698600044	Publication Date	2019-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:161333			Serial	6300
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	Author	Bafekry, A.; Shayesteh, S.F.; Ghergherehchi, M.; Peeters, F.M.
	Title	Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	126	Issue	14	Pages	144304
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000503995300019	Publication Date	2019-10-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	56	Open Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:165160			Serial	6328
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	Author	Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
	Title	Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	126	Issue	21	Pages	215104
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000504007300023	Publication Date	2019-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	70	Open Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:165733			Serial	6329
Permanent link to this record



	Author	Ma, R.; He, Y.; Feng, J.; Hu, Z.-Y.; Van Tendeloo, G.; Li, D.
	Title	A facile synthesis of Ag@PdAg core-shell architecture for efficient purification of ethene feedstock			Type	A1 Journal article
	Year	2019	Publication	Journal of catalysis	Abbreviated Journal
	Volume	369	Issue		Pages	440-449
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Precise control of elemental configurations within multimetallic nanoparticles could enable access to functional nanomaterials with significant performance benefits. Here, we present a one-pot synthesis of supported Ag@PdAg core-shell catalyst with an ordered PdAg alloy shell and an Ag core. Both the relative reduction potential and ratio of metal precursors are essential for this synthesis strategy. The distinguished properties of Ag@PdAg, particularly the electronic structure, indicates the existence of electron modification not only between Pd and Ag on PdAg shell, but between Ag core and alloy shell. The Ag@PdAg catalyst displays 97% ethene yield in the partial hydrogenation of acetylene, which is 2.0 and 8.1 times that of over PdAg alloy and pure Pd catalysts, and this is the most selective catalyst reported to data under industrial evaluation conditions. Moreover, this core-shell structure exhibits preferable stability with comparison to PdAg alloy catalyst. The facile synthesis of core-shell architecture with alloy shell structure provides a new platform for efficient catalytic transfer of chemical resource. (C) 2018 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000460711700045	Publication Date	2018-12-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9517	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:181261			Serial	6848
Permanent link to this record



	Author	Li, W.; Hu, Z.-Y.; Zhang, Z.; Wei, P.; Zhang, J.; Pu, Z.; Zhu, J.; He, D.; Mu, S.; Van Tendeloo, G.
	Title	Nano-single crystal coalesced PtCu nanospheres as robust bifunctional catalyst for hydrogen evolution and oxygen reduction reactions			Type	A1 Journal article
	Year	2019	Publication	Journal of catalysis	Abbreviated Journal	J Catal
	Volume	375	Issue	375	Pages	164-170
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Because of high electrocatalytic activity, Pt based metal nanospheres (NSs) have attracted a lot of attention. Hence, multi-particle nano-single crystal coalesced PtCu NSs are designed and successfully synthesized by a cost-effective aqueous solution method. The formed PtCu NS catalyst exhibits a superior hydrogen evolution reaction (HER) electrocatalytic activity with an ultralow onset potential of 18 mV at the current density of 2 mA/cm(2) and high mass activity of 1.08 A/mg(pt) (7.2 times higher than that of commercial Pt/C catalysts). Also, it shows an enhancement of 3.2 and 2.7 times in the mass and specific activities toward oxygen reduction reaction (ORR) compared to that of Pt/C. Moreover, it possesses an excellent catalytic durability for both ORR and HER. Even after 10,000 cycles, its ORR mass activity retains 87% of its initial value. The density functional theory (DFT) calculations demonstrate that by introducing Cu atoms into the Pt lattice, a downshift of the D-band center and favorable hydrogen adsorption free energy of approaching to zero (Delta G) occur, indicating the increased electrocatalytic activity of Pt electrocatalysts. (C) 2019 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486104500017	Publication Date	2019-06-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9517	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.844	Times cited	25	Open Access
	Notes	; Z-Y. Hu thank for the support of “the Fundamental Research Funds for the Central Universities (WUT: 2017111055, 2018111039GX, 2018IVA095)”. S. Mu and J. Zhang acknowledges the support from the National Natural Science Foundation of China (NSFC) through award Nos. 51672204 and 21875221 and the opening funds of State Key Laboratory of Advanced Technology for Materials Synthesis and Processing (2019-KF-13), Wuhan University of Technology. ;			Approved	Most recent IF: 6.844
	Call Number	UA @ admin @ c:irua:162903			Serial	5391
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	Author	Annys, S.; Adgo, E.; Ghebreyohannes, T.; Van Passel, S.; Dessein, J.; Nyssen, J.
	Title	Impacts of the hydropower-controlled Tana-Beles interbasin water transfer on downstream rural livelihoods (northwest Ethiopia)			Type	A1 Journal article
	Year	2019	Publication	Journal Of Hydrology	Abbreviated Journal	J Hydrol
	Volume	569	Issue	569	Pages	436-448
	Keywords	A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
	Abstract	Despite public awareness of unintended impacts (1980s) and well-developed international standards (2000s), downstream impacts of large hydropower projects still very often are not properly assessed. Impacts of (hydropower-regulated) interbasin water transfers (IBWTs) are considered self-evidently positive, although they can have far-reaching consequences for hydrogeomorphological systems and consequently river-dependent communities. In this study, the downstream direct and indirect impacts of the Ethiopian hydropower-regulated Tana-Beles IBWT are evaluated in an interdisciplinary way. The components of the framework of rural livelihoods are considered and changing contexts, resources availabilities and livelihood strategies are analysed. Mixed methods are applied, combining hydrogeomorphological field observations, GIS analyses, scientific literature, policy documents, and semi-structured interviews with local people and local to federal authorities. Results show that the IBWT drastically increased the Beles rivers discharge (with an average release of +92 m3 s−1 at the outlet; 2 in rainy season and 12 in dry season 100 km downstream of the water release) and introduced dangerous situations for local communities (over 250 people drowned in the river). River bank erosion resulted in the uncompensated loss of farmland (163 ha) and the establishment of large-scale commercial farms increased the pressure on land and led to the impoverishment of displaced communities (4310 households). The project was implemented top-down, without any transparency, benefit sharing or compensation for external costs. This stresses the importance of downstream interdisciplinary impact assessments and highlights the need for decent in-depth ex post-analyses of hydropower projects. Environmental impact assessments should be taken seriously and cannot be considered a formality. In Ethiopia and in many developing countries, the hydropower industry is booming. Although dams and IBWTs can be the best solution for water-related problems in specific contexts, national development goals (such as the expansion of the electricity network) should not be at the expense of rural livelihoods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457952900032	Publication Date	2018-12-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-1694	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.483	Times cited	2	Open Access
	Notes	; This study was funded by the Flemish Research Foundation (FWO, Belgium), through project No. G022217N and a specific travel grant for a long stay abroad (No. V445417N). We acknowledge the cooperation with the Bahir Dar University VLIR-UOS IUC programme. All support given by Bahir Dar University has been greatly appreciated and many thanks go to Yonnas Shawul and Deribew Fenetie, for assisting and translating in the field. Staff of various ranks in administrative offices are thanked for their cooperation and mostly openness during interviews. Special thanks go to the local farmers and other rural dwellers, for their cooperation and contribution to this research. We thank the two anonymous reviewers for their constructive comments. ;			Approved	Most recent IF: 3.483
	Call Number	UA @ admin @ c:irua:156935			Serial	6215
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	Author	Ding, L.; Orekhov, A.; Weng, Y.; Jia, Z.; Idrissi, H.; Schryvers, D.; Muraishi, S.; Hao, L.; Liu, Q.
	Title	Study of the Q′ (Q)-phase precipitation in Al–Mg–Si–Cu alloys by quantification of atomic-resolution transmission electron microscopy images and atom probe tomography			Type	A1 Journal article
	Year	2019	Publication	Journal of materials science	Abbreviated Journal	J Mater Sci
	Volume	54	Issue	10	Pages	7943-7952
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The precipitation mechanism of the Q phase in Al-Mg-Si-Cu alloys has long been the subject of ambiguity and debate since its metastable phase (Q 0) has the same crystal structure and similar lattice parameters as its equilibrium counterparts. In the present work, the evolution of the Q 0 (Q) phase during aging is studied by combination of quantitative atomic-resolution scanning transmission electron microscopy and atom probe tomography. It was found that the transformation from the Q 0 to the Q phase involves changes of the occupancy of Al atoms in atomic columns of the Q 0 (Q) phase. The Al atoms incorporated in the Cu, Si and Mg columns are gradually released into the Al matrix, while mixing between Cu and Si atoms occurs in the Si columns. This transformation process is mainly attributed to the low lattice misfit of the equilibrium Q phase. Besides, the formation of various compositions of the Q phase is due to the different occupancy in the atomic columns of the Q phase. The occupancy changes in the columns of the Q phase are kinetically controlled and are strongly influenced by the alloy composition and aging temperature.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000460069500043	Publication Date	2019-02-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-2461	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.599	Times cited	1	Open Access	Not_Open_Access
	Notes	Special major R & D Projects for Key Technology Innovation of Key Industries in Chongqing, cstc2017zdcy-zdzxX0006 ; Fundamental Research Funds for the Central Universities of China, 2018CDGFCL0002 106112017CDJQJ308822 ; Belgian National Fund for Scientific Research; the National Natural Science Foundation of China, 51871035 ; This work was supported by the Special major R & D Projects for Key Technology Innovation of Key Industries in Chongqing (Grant No. cstc2017zdcyzdzxX0006), the Fundamental Research Funds for the Central Universities of China (Grant No. 2018CDGFCL0002), the National Natural Science Foundation of China (Grant No. 51871035) and the Foundation for Innovative Research Groups J Mater Sci National Natural Science Foundation of China (Grant No. 51421001). H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS).			Approved	Most recent IF: 2.599
	Call Number	EMAT @ emat @UA @ admin @ c:irua:158112			Serial	5158
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	Author	Billet, J.; Vandewalle, S.; Meire, M.; Blommaerts, N.; Lommens, P.; Verbruggen, S.W.; De Buysser, K.; Du Prez, F.; Van Driesche, I.
	Title	Mesoporous TiO₂ from poly(N,N-dimethylacrylamide)-b-polystyrene block copolymers for long-term acetaldehyde photodegradation			Type	A1 Journal article
	Year	2019	Publication	Journal of materials science	Abbreviated Journal	J Mater Sci
	Volume	55	Issue	55	Pages	1933-1945
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Although already some mesoporous (2–50 nm) sol–gel TiO2 synthesis strategies exist, no pore size control beyond the 12 nm range is possible without using specialized organic structure-directing agents synthetized via controlled anionic/radical polymerizations. Here, we present the use of reversible addition–fragmentation chain transfer (RAFT) polymerization as a straightforward and industrial applicable alternative to the existing controlled polymerization methods for structure-directing agent synthesis. Poly(N,N-dimethylacrylamide)-block-polystyrene (PDMA-b-PS) block copolymer, synthesized via RAFT, was chosen as structure-directing agent for the formation of the mesoporous TiO2. Crack-free thin layers TiO2 with tunable pores from 8 to 45 nm could be acquired. For the first time, in a detailed and systematic approach, the influence of the block size and dispersity of the block copolymer is experimentally screened for their influence on the final meso-TiO2 layers. As expected, the mesoporous TiO2 pore sizes showed a clear correlation to the polystyrene block size and the dispersity of the PDMA-b-PS block copolymer. Surprisingly, the dispersity of the polymer was shown not to be affecting the standard deviation of the pores. As a consequence, RAFT could be seen as a viable alternative to the aforementioned controlled polymerization reactions for the synthesis of structure-directing agents enabling the formation of mesoporous pore size-controlled TiO2. To examine the photocatalytic activity of the mesoporous TiO2 thin layers, the degradation of acetaldehyde, a known indoor pollutant, was studied. Even after 3 years of aging, the TiO2 thin layer retained most of its activity.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000494929300001	Publication Date	2019-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-2461	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.599	Times cited	2	Open Access
	Notes	; Ghent University is acknowledged for funding the research presented in this paper. M. Meire and S. W. Verbruggen acknowledge the FWO-Flanders (Fund for Scientific Research-Flanders) for financial support. The authors thank Bernhard De Meyer for the SEC analysis, Hannes Rijckaert for the cross-sectional analysis, Tom Planckaert for BET analysis of the meso-TiO<INF>2</INF> powders, Jeroen Kint for the porosiellipsometry tests and Frank Driessen for the MALDI-TOF analysis. ;			Approved	Most recent IF: 2.599
	Call Number	UA @ admin @ c:irua:163842			Serial	5969
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	Author	Cautaerts, N.; Delville, R.; Schryvers, D.
	Title	ALPHABETA: a dedicated open-source tool for calculating TEM stage tilt angles			Type	A1 Journal article
	Year	2019	Publication	Journal of microscopy	Abbreviated Journal	J Microsc-Oxford
	Volume	273	Issue	3	Pages	189-198
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000458426100004	Publication Date	2018-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-2720	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.692	Times cited	2	Open Access	Not_Open_Access
	Notes	ENGIE Ph.D. sponsorship, 2015-AC-007 – BSUEZ6900 ;			Approved	Most recent IF: 1.692
	Call Number	EMAT @ emat @UA @ admin @ c:irua:157474			Serial	5163
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	Author	Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D.
	Title	First-principles study of CO and OH adsorption on in-doped ZnO surfaces			Type	A1 Journal article
	Year	2019	Publication	The journal of physics and chemistry of solids	Abbreviated Journal	J Phys Chem Solids
	Volume	132	Issue		Pages	172-181
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472124700023	Publication Date	2019-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3697	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.059	Times cited	7	Open Access	Not_Open_Access: Available from 26.04.2021
	Notes	FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI;			Approved	Most recent IF: 2.059
	Call Number	EMAT @ emat @UA @ admin @ c:irua:159656			Serial	5170
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