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	Author	Leishman, A.W.D.; Menezes, R.M.; Longbons, G.; Bauer, E.D.; Janoschek, M.; Honecker, D.; DeBeer-Schmitt, L.; White, J.S.; Sokolova, A.; Milošević, M.V.; Eskildsen, M.R.
	Title	Topological energy barrier for skyrmion lattice formation in MnSi			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	10	Pages	104416-104419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000568994800005	Publication Date	2020-09-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access
	Notes	; This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0005051 (A.W.D.L., G.L., M.R.E.), the Research Foundation -Flanders (FWO-Vlaanderen) (R.M.M., M.V.M.), and Brazilian Agencies FACEPE, CAPES and CNPq (R.M.M.). M.J. was supported by the LANL Directed Research and Development (LDRD) program via the Directed Research (DR) project “A New Approach to Mesoscale Functionality: Emergent Tunable Superlattices (20150082DR).” E.D.B. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under project “Quantum Fluctuations in Narrow-Band Systems.” A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of this work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. We acknowledge useful conversations with E. Louden, D. Green, and A. Francisco in preparation for these experiments, as well as the assistance of K. Avers, G. Taufer, M. Harrington, M. Bartkowiak, and C. Baldwin in completing them. ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:171959			Serial	6631
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	Author	Bafekry, A.; Neek-Amal, M.
	Title	Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	8	Pages	085417-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)].
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000515659700007	Publication Date	2020-02-26
	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	3.7	Times cited	24	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:167760			Serial	6640
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	Author	Bafekry, A.; Neek-Amal, M.; Peeters, F.M.
	Title	Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	16	Pages	165407-165408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000523630200012	Publication Date	2020-04-06
	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	3.7	Times cited	22	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:168560			Serial	6643
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	Author	Savchenko, T.M.; Buzzi, M.; Howald, L.; Ruta, S.; Vijayakumar, J.; Timm, M.; Bracher, D.; Saha, S.; Derlet, P.M.; Béché, A.; Verbeeck, J.; Chantrell, R.W.; Vaz, C.A.F.; Nolting, F.; Kleibert, A.
	Title	Single femtosecond laser pulse excitation of individual cobalt nanoparticles			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	20	Pages	205418
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Laser-induced manipulation of magnetism at the nanoscale is a rapidly growing research topic with potential for applications in spintronics. In this work, we address the role of the scattering cross section, thermal effects, and laser fluence on the magnetic, structural, and chemical stability of individual magnetic nanoparticles excited by single femtosecond laser pulses. We find that the energy transfer from the fs laser pulse to the nanoparticles is limited by the Rayleigh scattering cross section, which in combination with the light absorption of the supporting substrate and protective layers determines the increase in the nanoparticle temperature. We investigate individual Co nanoparticles (8 to 20 nm in size) as a prototypical model system, using x-ray photoemission electron microscopy and scanning electron microscopy upon excitation with single femtosecond laser pulses of varying intensity and polarization. In agreement with calculations, we find no deterministic or stochastic reversal of the magnetization in the nanoparticles up to intensities where ultrafast demagnetization or all-optical switching is typically reported in thin films. Instead, at higher fluences, the laser pulse excitation leads to photo-chemical reactions of the nanoparticles with the protective layer, which results in an irreversible change in the magnetic properties. Based on our findings, we discuss the conditions required for achieving laser-induced switching in isolated nanomagnets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000589602000005	Publication Date	2020-11-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited	1	Open Access	OpenAccess
	Notes	This work received funding by the Swiss National Foundation (SNF) (Grants No. 200021160186 and No. 2002153540), the Swiss Nanoscience Institute (SNI) (Grant No. SNI P1502), the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 737093 (FEMTOTERABYTE), and the COST Action CA17123 (MAGNETOFON). Part of this work was performed at the SIM beamline of the Swiss Light Source (SLS), Paul Scherrer Institut, Villigen, Switzerland. Part of the simulations were undertaken on the VIKING cluster, which is a high-performance compute facility provided by the University of York. We kindly acknowledge Anja Weber from PSI for preparation of substrates with marker structures. A.B. and Jo Verbeeck acknowledge funding through FWO Project No. G093417N (“Compressed sensing enabling low dose imaging in transmission electron microscopy”) from the Flanders Research Fund. Jo Verbeeck acknowledges funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 823717 – ESTEEM3. S.S. acknowledges ETH Zurich Post-Doctoral fellowship and Marie Curie actions for people COFUND program.; esteem3JRA; esteem3reported			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	EMAT @ emat @c:irua:174273			Serial	6669
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	Author	Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M.
	Title	Band flattening in buckled monolayer graphene			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	24	Pages	245427
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000602844600007	Publication Date	2020-12-28
	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	3.7	Times cited	11	Open Access	OpenAccess
	Notes	; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:175021			Serial	6684
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	Author	Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M.
	Title	Optoelectronic properties of confined water in angstrom-scale slits			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	23	Pages	235406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000595856100004	Publication Date	2020-12-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access
	Notes	; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:175051			Serial	6695
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	Author	Wozniak, T.; Faria, P.E., Jr.; Seifert, G.; Chaves, A.; Kunstmann, J.
	Title	Exciton g factors of van der Waals heterostructures from first-principles calculations			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	23	Pages	235408-235411
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	External fields are a powerful tool to probe optical excitations in a material. The linear energy shift of an excitation in a magnetic field is quantified by its effective g factor. Here we show how exciton g factors and their sign can be determined by converged first-principles calculations. We apply the method to monolayer excitons in semiconducting transition metal dichalcogenides and to interlayer excitons in MoSe2/WSe2 heterobilayers and obtain good agreement with recent experimental data. The precision of our method allows us to assign measured g factors of optical peaks to specific transitions in the band structure and also to specific regions of the samples. This revealed the nature of various, previously measured interlayer exciton peaks. We further show that, due to specific optical selection rules, g factors in van der Waals heterostructures are strongly spin and stacking-dependent. The calculation of orbital angular momenta requires the summation over hundreds of bands, indicating that for the considered two-dimensional materials the basis set size is a critical numerical issue. The presented approach can potentially be applied to a wide variety of semiconductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000537315100009	Publication Date	2020-06-03
	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	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:170219			Serial	7944
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	Author	McNaughton, B.; Milošević, M.V.; Perali, A.; Pilati, S.
	Title	Boosting Monte Carlo simulations of spin glasses using autoregressive neural networks			Type	A1 Journal article
	Year	2020	Publication	Physical Review E	Abbreviated Journal	Phys Rev E
	Volume	101	Issue	5	Pages	053312
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after they have learned a probability distribution from a dataset, they allow exact and efficient sampling of typical system configurations. Here we employ a neural autoregressive distribution estimator (NADE) to boost Markov chain Monte Carlo (MCMC) simulations of a paradigmatic classical model of spin-glass theory, namely, the two-dimensional Edwards-Anderson Hamiltonian. We show that a NADE can be trained to accurately mimic the Boltzmann distribution using unsupervised learning from system configurations generated using standard MCMC algorithms. The trained NADE is then employed as smart proposal distribution for the Metropolis-Hastings algorithm. This allows us to perform efficient MCMC simulations, which provide unbiased results even if the expectation value corresponding to the probability distribution learned by the NADE is not exact. Notably, we implement a sequential tempering procedure, whereby a NADE trained at a higher temperature is iteratively employed as proposal distribution in a MCMC simulation run at a slightly lower temperature. This allows one to efficiently simulate the spin-glass model even in the low-temperature regime, avoiding the divergent correlation times that plague MCMC simulations driven by local-update algorithms. Furthermore, we show that the NADE-driven simulations quickly sample ground-state configurations, paving the way to their future utilization to tackle binary optimization problems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000535862000014	Publication Date	2020-05-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755; 1550-2376	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	15	Open Access
	Notes	; The authors thank I. Murray, G. Carleo, and F. RicciTersenghi for useful discussions. Financial support from the FAR2018 project titled “Supervised machine learning for quantum matter and computational docking” of the University of Camerino and from the Italian MIUR under Project No. PRIN2017 CEnTraL 20172H2SC4 is gratefully acknowledged. S.P. also acknowledges the CINECA award under the ISCRA initiative, for the availability of high performance computing resources and support. M.V.M. gratefully acknowledges the Visiting Professorship program at the University of Camerino that facilitated the collaboration in this work. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:170244			Serial	6463
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	Author	Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M.
	Title	Out-of-plane permittivity of confined water			Type	A1 Journal article
	Year	2020	Publication	Physical Review E	Abbreviated Journal	Phys Rev E
	Volume	102	Issue	2	Pages	022803
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)].
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000560660400004	Publication Date	2020-08-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755; 1550-2376	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	25	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:171157			Serial	6574
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	Author	De wael, A.; De Backer, A.; Jones, L.; Varambhia, A.; Nellist, P.D.; Van Aert, S.
	Title	Measuring Dynamic Structural Changes of Nanoparticles at the Atomic Scale Using Scanning Transmission Electron Microscopy			Type	A1 Journal article
	Year	2020	Publication	Physical Review Letters	Abbreviated Journal	Phys Rev Lett
	Volume	124	Issue	10	Pages	106105
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We propose a new method to measure atomic scale dynamics of nanoparticles from experimental high-resolution annular dark field scanning transmission electron microscopy images. By using the so-called hidden Markov model, which explicitly models the possibility of structural changes, the number of atoms in each atomic column can be quantified over time. This newly proposed method outperforms the current atom-counting procedure and enables the determination of the probabilities and cross sections for surface diffusion. This method is therefore of great importance for revealing and quantifying the atomic structure when it evolves over time via adatom dynamics, surface diffusion, beam effects, or during in situ experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000519718100015	Publication Date	2020-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited		Open Access	OpenAccess
	Notes	This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 770887 and No. 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through grants to A.D.w. and A.D.B. and projects G.0502.18N and EOS 30489208. L.J. acknowledges the SFI AMBER Centre for support. A.V. and P.D.N. acknowledge the UK Engineering and Physical Sciences Council (EPSRC) for support (EP/K040375/1 and 1772738). A.V. also acknowledges Johnson-Matthey for support. We would like to thank Brian Theobald and Jonathan Sharman from JMTC Sonning for provision of the Pt sample.			Approved	Most recent IF: 8.6; 2020 IF: 8.462
	Call Number	EMAT @ emat @c:irua:167148			Serial	6347
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	Author	Li, C.; Sanli, E.S.; Barragan-Yani, D.; Stange, H.; Heinemann, M.-D.; Greiner, D.; Sigle, W.; Mainz, R.; Albe, K.; Abou-Ras, D.; van Aken, P. A.
	Title	Secondary-Phase-Assisted Grain Boundary Migration in CuInSe2			Type	A1 Journal article
	Year	2020	Publication	Physical Review Letters	Abbreviated Journal	Phys Rev Lett
	Volume	124	Issue	9	Pages	095702
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Significant structural evolution occurs during the deposition of CuInSe2 solar materials when the Cu content increases. We use in situ heating in a scanning transmission electron microscope to directly observe how grain boundaries migrate during heating, causing nondefected grains to consume highly defected grains. Cu substitutes for In in the near grain boundary regions, turning them into a Cu-Se phase topotactic with the CuInSe2 grain interiors. Together with density functional theory and molecular dynamics calculations, we reveal how this Cu-Se phase makes the grain boundaries highly mobile.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000518464200009	Publication Date	2020-03-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited		Open Access	OpenAccess
	Notes	Horizon 2020 Framework Programme, 823717—ESTEEM3 ; Max-Planck-Gesellschaft; Helmholtz Virtual Institute;			Approved	Most recent IF: 8.6; 2020 IF: 8.462
	Call Number	UA @ lucian @c:irua:167699			Serial	6393
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	Author	Bafekry, A.; Stampfl, C.; Peeters, F.M.
	Title	The electronic, optical, and thermoelectric properties of monolayer PbTe and the tunability of the electronic structure by external fields and defects			Type	A1 Journal article
	Year	2020	Publication	Physica Status Solidi B-Basic Solid State Physics	Abbreviated Journal	Phys Status Solidi B
	Volume		Issue		Pages	2000182-12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	First‐principles calculations, within the framework of density functional theory, are used to investigate the structural, electronic, optical, and thermoelectric properties of monolayer PbTe. The effect of layer thickness, electric field, strain, and vacancy defects on the electronic and magnetic properties is systematically studied. The results show that the bandgap decreases as the layer thickness increases from monolayer to bulk. With application of an electric field on bilayer PbTe, the bandgap decreases from 70 meV (0.2 V Å⁻¹) to 50 meV (1 V Å⁻¹) when including spin–orbit coupling (SOC). Application of uniaxial strain induces a direct‐to‐indirect bandgap transition for strain greater than +6%. In addition, the bandgap decreases under compressive biaxial strain (with SOC). The effect of vacancy defects on the electronic properties of PbTe is also investigated. Such vacancy defects turn PbTe into a ferromagnetic metal (single vacancy Pb) with a magnetic moment of 1.3 μB, and into an indirect semiconductor with bandgap of 1.2 eV (single Te vacancy) and 1.5 eV (double Pb + Te vacancy). In addition, with change of the Te vacancy concentration, a bandgap of 0.38 eV (5.55%), 0.43 eV (8.33%), and 0.46 eV (11.11%) is predicted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000527679200001	Publication Date	2020-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.6	Times cited	37	Open Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS TMD and the Flemish Science Foundation (FWO-Vl). The authors are thankful for comments by Mohan Verma from the Computational Nanoionics Research Lab, Department of Applied Physics, Bhilai, India and to Francesco Buonocore from ENEA, Casaccia Research Centre, Rome, Italy. ;			Approved	Most recent IF: 1.6; 2020 IF: 1.674
	Call Number	UA @ admin @ c:irua:168730			Serial	6502
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	Author	Bafekry, A.; Van Nguyen, C.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M.
	Title	Oxygen vacancies in the single layer of Ti₂CO₂ MXene: effects of gating voltage, mechanical strain, and atomic impurities			Type	A1 Journal article
	Year	2020	Publication	Physica Status Solidi B-Basic Solid State Physics	Abbreviated Journal	Phys Status Solidi B
	Volume		Issue		Pages	2000343-2000349
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti(2)CO(2)monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half-metals. Moreover, the semiconducting characteristic of O-vacancy Ti(2)CO(2)can be adjusted via electric fields, strain, and F-atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O-vacancy Ti(2)CO(2)into a magnetic one or into a half-metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F-atom substitution. The results provide a useful guide for practical applications of O-vacancy Ti(2)CO(2)monolayers in nanoelectronic and spinstronic nanodevices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000571060800001	Publication Date	2020-09-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.6	Times cited		Open Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ;			Approved	Most recent IF: 1.6; 2020 IF: 1.674
	Call Number	UA @ admin @ c:irua:171948			Serial	6576
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	Author	Wang, J.; Nguyen, M.D.; Gauquelin, N.; Verbeeck, J.; Do, M.T.; Koster, G.; Rijnders, G.; Houwman, E.
	Title	On the importance of the work function and electron carrier density of oxide electrodes for the functional properties of ferroelectric capacitors			Type	A1 Journal article
	Year	2020	Publication	Physica Status Solidi-Rapid Research Letters	Abbreviated Journal	Phys Status Solidi-R
	Volume	14	Issue	14	Pages	1900520
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	It is important to understand the effect of the interfaces between the oxide electrode layers and the ferroelectric layer on the polarization response for optimizing the device performance of all-oxide ferroelectric devices. Herein, the effects of the oxide La0.07Ba0.93SnO3 (LBSO) as an electrode material in an PbZr0.52Ti0.48O3 (PZT) ferroelectric capacitor are compared with those of the more commonly used SrRuO3 (SRO) electrode. SRO (top)/PZT/SRO (bottom), SRO/PZT/LBSO, and SRO/PZT/2 nm SRO/LBSO devices are fabricated. Only marginal differences in crystalline properties, determined by X-ray diffraction and scanning transmission electron microscopy, are found. High-quality polarization loops are obtained, but with a much larger coercive field for the SRO/PZT/LBSO device. In contrast to the SRO/PZT/SRO device, the polarization decreases strongly with increasing field cycling. This fatigue problem can be remedied by inserting a 2 nm SRO layer between PZT and LBSO. It is argued that strongly increased charge injection into the PZT occurs at the bottom interface, because of the low PZT/LBSO interfacial barrier and the much lower carrier density in LBSO, as compared with that in SRO, causing a low dielectric constant, depleted layer in LBSO. The charge injection creates a trapped space charge in the PZT, causing the difference in fatigue behavior.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000506195600001	Publication Date	2019-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6254	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.8	Times cited	6	Open Access	OpenAccess
	Notes	; This work was supported by Nederlandse Organisatie voor Wetenschappelijk Onderzoek through grant no.13HTSM01. ;			Approved	Most recent IF: 2.8; 2020 IF: 3.032
	Call Number	UA @ admin @ c:irua:165681			Serial	6316
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	Author	Clima, S.; Garbin, D.; Opsomer, K.; Avasarala, N.S.; Devulder, W.; Shlyakhov, I.; Keukelier, J.; Donadio, G.L.; Witters, T.; Kundu, S.; Govoreanu, B.; Goux, L.; Detavernier, C.; Afanas'ev, V.; Kar, G.S.; Pourtois, G.
	Title	Ovonic threshold-switching GexSey chalcogenide materials : stoichiometry, trap nature, and material relaxation from first principles			Type	A1 Journal article
	Year	2020	Publication	Physica Status Solidi-Rapid Research Letters	Abbreviated Journal	Phys Status Solidi-R
	Volume		Issue		Pages	1900672
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Density functional theory simulations are used to identify the structural factors that define the material properties of ovonic threshold switches (OTS). They show that the nature of mobility-gap trap states in amorphous Ge-rich Ge50Se50 is related to Ge-Ge bonds, whereas in Se-rich Ge30Se70 the Ge valence-alternating-pairs and Se lone-pairs dominate. To obtain a faithful description of the electronic structure and delocalization of states, it is required to combine hybrid exchange-correlation functionals with large unit-cell models. The extent of localization of electronic states depends on the applied external electric field. Hence, OTS materials undergo structural changes during electrical cycling of the device, with a decrease in the population of less exothermic Ge-Ge bonds in favor of more exothermic Ge-Se. This reduces the amount of charge traps, which translates into coordination changes, an increase in mobility-gap, and subsequently changes in the selector-device electrical parameters. The threshold voltage drift process can be explained by natural evolution of the nonpreferred Ge-Ge bonds (or “chains”/clusters thereof) in Ge-rich GexSe1-x. The effect of extrinsic doping is shown for Si and N, which introduce strong covalent bonds into the system, increase both mobility-gap and crystallization temperature, and decrease the leakage current.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000512431100001	Publication Date	2020-01-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6254	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.8	Times cited	3	Open Access
	Notes	; This work was carried out in the framework of the imec Core CMOS-Emerging Memory Program. Financial support from EU H2020-NMBPTO-IND-2018 project “INTERSECT” (Grant No. 814487) is acknowledged. ;			Approved	Most recent IF: 2.8; 2020 IF: 3.032
	Call Number	UA @ admin @ c:irua:166492			Serial	6575
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	Author	Chen, B.; Gauquelin, N.; Reith, P.; Halisdemir, U.; Jannis, D.; Spreitzer, M.; Huijben, M.; Abel, S.; Fompeyrine, J.; Verbeeck, J.; Hilgenkamp, H.; Rijnders, G.; Koster, G.
	Title	Thermal-strain-engineered ferromagnetism of LaMnO3/SrTiO3 heterostructures grown on silicon			Type	A1 Journal article
	Year	2020	Publication	Physical review materials	Abbreviated Journal	Phys. Rev. Materials
	Volume	4	Issue	2	Pages	024406
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The integration of oxides on Si remains challenging, which largely hampers the practical applications of oxide-based electronic devices with superior performance. Recently, LaMnO3/SrTiO3 (LMO/STO) heterostructures have gained renewed interest for the debating origin of the ferromagnetic-insulating ground state as well as for their spin-filter applications. Here we report on the structural and magnetic properties of high-quality LMO/STO heterostructures grown on silicon. The chemical abruptness across the interface was investigated by atomic-resolution scanning transmission electron microscopy. The difference in the thermal expansion coefficients between LMO and Si imposed a large biaxial tensile strain to the LMO film, resulting in a tetragonal structure with c/a∼ 0.983. Consequently, we observed a significantly suppressed ferromagnetism along with an enhanced coercive field, as compared to the less distorted LMO film (c/a∼1.004) grown on STO single crystal. The results are discussed in terms of tensile-strain enhanced antiferromagnetic instabilities. Moreover, the ferromagnetism of LMO on Si sharply disappeared below a thickness of 5 unit cells, in agreement with the LMO/STO case, pointing to a robust critical behavior irrespective of the strain state. Our results demonstrate that the growth of oxide films on Si can be a promising way to study the tensile-strain effects in correlated oxides, and also pave the way towards the integration of multifunctional oxides on Si with atomic-layer control.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000513552900003	Publication Date	2020-02-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited	6	Open Access	Not_Open_Access
	Notes	Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Universiteit Antwerpen; Vlaamse regering; Fonds Wetenschappelijk Onderzoek, G093417N ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; European Commission, H2020-ICT-2016-1-732642 ;			Approved	Most recent IF: 3.4; 2020 IF: NA
	Call Number	EMAT @ emat @c:irua:167782			Serial	6375
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	Author	Araizi-Kanoutas, G.; Geessinck, J.; Gauquelin, N.; Smit, S.; Verbeek, X.H.; Mishra, S.K.; Bencok, P.; Schlueter, C.; Lee, T.-L.; Krishnan, D.; Fatermans, J.; Verbeeck, J.; Rijnders, G.; Koster, G.; Golden, M.S.
	Title	Co valence transformation in isopolar LaCoO3/LaTiO3 perovskite heterostructures via interfacial engineering			Type	A1 Journal article
	Year	2020	Publication	Physical review materials	Abbreviated Journal	Phys. Rev. Materials
	Volume	4	Issue	2	Pages	026001
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report charge transfer up to a single electron per interfacial unit cell across nonpolar heterointerfaces from the Mott insulator LaTiO3 to the charge transfer insulator LaCoO3. In high-quality bi- and trilayer systems grown using pulsed laser deposition, soft x-ray absorption, dichroism, and scanning transmission electron microscopy-electron energy loss spectroscopy are used to probe the cobalt-3d electron count and provide an element-specific investigation of the magnetic properties. The experiments show the cobalt valence conversion is active within 3 unit cells of the heterointerface, and able to generate full conversion to 3d7 divalent Co, which displays a paramagnetic ground state. The number of LaTiO3/LaCoO3 interfaces, the thickness of an additional, electronically insulating “break” layer between the LaTiO3 and LaCoO3, and the LaCoO3 film thickness itself in trilayers provide a trio of control knobs for average charge of the cobalt ions in LaCoO3, illustrating the efficacy of O−2p band alignment as a guiding principle for property design in complex oxide heterointerfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000513551200007	Publication Date	2020-02-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited	13	Open Access	OpenAccess
	Notes	Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Universiteit Antwerpen; Horizon 2020, 730872 ; Department of Science and Technology, Ministry of Science and Technology, SR/NM/Z-07/2015 ; Jawaharlal Nehru Centre for Advanced Scientific Research;			Approved	Most recent IF: 3.4; 2020 IF: NA
	Call Number	EMAT @ emat @c:irua:167787			Serial	6376
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	Author	Groenendijk, D.J.; Autieri, C.; van Thiel, T.C.; Brzezicki, W.; Hortensius, J.R.; Afanasiev, D.; Gauquelin, N.; Barone, P.; van den Bos, K.H.W.; van Aert, S.; Verbeeck, J.; Filippetti, A.; Picozzi, S.; Cuoco, M.; Caviglia, A.D.
	Title	Berry phase engineering at oxide interfaces			Type	A1 Journal article
	Year	2020	Publication		Abbreviated Journal	Phys. Rev. Research
	Volume	2	Issue	2	Pages	023404
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Three-dimensional strontium ruthenate (SrRuO3) is an itinerant ferromagnet that features Weyl points acting as sources of emergent magnetic fields, anomalous Hall conductivity, and unconventional spin dynamics. Integrating SrRuO3 in oxide heterostructures is potentially a novel route to engineer emergent electrodynamics, but its electronic band topology in the two-dimensional limit remains unknown. Here we show that ultrathin SrRuO3 exhibits spin-polarized topologically nontrivial bands at the Fermi energy. Their band anticrossings show an enhanced Berry curvature and act as competing sources of emergent magnetic fields. We control their balance by designing heterostructures with symmetric (SrTiO3/SrRuO3/SrTiO3 and SrIrO3/SrRuO3/SrIrO3) and asymmetric interfaces (SrTiO3/SrRuO3/SrIrO3). Symmetric structures exhibit an interface-tunable single-channel anomalous Hall effect, while ultrathin SrRuO3 embedded in asymmetric structures shows humplike features consistent with multiple Hall contributions. The band topology of two-dimensional SrRuO3 proposed here naturally accounts for these observations and harmonizes a large body of experimental results.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000603642700008	Publication Date	2020-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2643-1564	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	58	Open Access	OpenAccess
	Notes	Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Fonds Wetenschappelijk Onderzoek; European Research Council; Horizon 2020, 677458 770887 731473 ; Fondazione Cariplo, 2013-0726 ; Narodowe Centrum Nauki, 2016/23/B/ST3/00839 ; Fundacja na rzecz Nauki Polskiej; Universiteit Antwerpen; Vlaamse regering;			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:172462			Serial	6401
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	Author	Bafekry, A.
	Title	Graphene-like BC₆N single-layer: tunable electronic and magnetic properties via thickness, gating, topological defects, and adatom/molecule			Type	A1 Journal article
	Year	2020	Publication	Physica E-Low-Dimensional Systems & Nanostructures	Abbreviated Journal	Physica E
	Volume	118	Issue		Pages	113850-15
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By using density functional theory-based first-principles calculations, we investigate the structural, electronic, optical, and transport properties of pristine single-layer BC6N. Under different external actions and functionalization. Increasing the thickness of the structure results in a decrease of the band gap. Applying a perpendicular electric field decreases the band gap and a semiconductor-to-topological insulator transition is revealed. Uniaxial and biaxial strains of +8% result in a semiconductor-to-metal transition. Nanoribbons of BC6N having zigzag edge with even (odd) values of widths, become metal (semiconductor), while the armchair edge nanoribbons exhibit robust semiconducting behavior. In addition, we systematically investigate the effect of surface adatom and molecule, substitutional impurity and defect engineering on the electronic properties of single-layer BC6N and found transitions from metal to half-metal, to ferromagnetic metal, to dilute magnetic semiconductor, and even to spin-glass semiconductor. Furthermore we found that, topological defects including vacancies and Stone–Wales type, induce magnetism in single-layer BC6N.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000515321700032	Publication Date	2019-12-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	30	Open Access
	Notes	; ;			Approved	Most recent IF: 3.3; 2020 IF: 2.221
	Call Number	UA @ admin @ c:irua:169750			Serial	6530
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	Author	Zhang, Q.-Z.; Wang, W.Z.; Thille, C.; Bogaerts, A.
	Title	H2S Decomposition into H2 and S2 by Plasma Technology: Comparison of Gliding Arc and Microwave Plasma			Type	A1 Journal article
	Year	2020	Publication	Plasma Chemistry And Plasma Processing	Abbreviated Journal	Plasma Chem Plasma P
	Volume	40	Issue	5	Pages	1163-1187
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We studied hydrogen sulfide (H2S) decomposition into hydrogen (H2) and sulfur (S2) in a gliding arc plasmatron (GAP) and microwave (MW) plasma by a combination of 0D and 2D models. The conversion, energy efficiency, and plasma distribution are examined for different discharge conditions, and validated with available experiments from literature. Furthermore, a comparison is made between GAP and MW plasma. The GAP operates at atmospheric pressure, while the MW plasma experiments to which comparison is made were performed at reduced pressure. Indeed, the MW discharge region becomes very much contracted near atmospheric pressure, at the conditions under study, as revealed by our 2D model. The models predict that thermal reactions play the most important role in H2S decomposition in both plasma types. The GAP has a higher energy efficiency but lower conversion than the MW plasma at their typical conditions. When compared at the same conversion, the GAP exhibits a higher energy efficiency and lower energy cost than the MW plasma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000543012200001	Publication Date	2020-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.6	Times cited		Open Access
	Notes	This work was supported by the Scientific Research Foundation from Dalian University of Technology, DUT19RC(3)045. We gratefully acknowledge T. Godfroid (Materia Nova) for sharing the experimental data about the MW plasma. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen.			Approved	Most recent IF: 3.6; 2020 IF: 2.355
	Call Number	PLASMANT @ plasmant @c:irua:172490			Serial	6409
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	Author	Duan, J.; Ma, M.; Yusupov, M.; Cordeiro, R.M.; Lu, X.; Bogaerts, A.
	Title	The penetration of reactive oxygen and nitrogen species across the stratum corneum			Type	A1 Journal article
	Year	2020	Publication	Plasma Processes And Polymers	Abbreviated Journal	Plasma Process Polym
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The penetration of reactive oxygen and nitrogen species (RONS) across the stratum corneum (SC) is a necessary and crucial process in many skin‐related plasma medical applications. To gain more insights into this penetration behavior, we combined experimental measurements of the permeability of dry and moist SC layers with computer simulations of model lipid membranes. We measured the permeation of relatively stable molecules, which are typically generated by plasma, namely H2O2, NO3−, and NO2−. Furthermore, we calculated the permeation free energy profiles of the major plasma‐generated RONS and their derivatives (i.e., H2O2, OH, HO2, O2, O3, NO, NO2, N2O4, HNO2, HNO3, NO2−, and NO3−) across native and oxidized SC lipid bilayers, to understand the mechanisms of RONS permeation across the SC. Our results indicate that hydrophobic RONS (i.e., NO, NO2, O2, O3, and N2O4) can translocate more easily across the SC lipid bilayer than hydrophilic RONS (i.e., H2O2, OH, HO2, HNO2, and HNO3) and ions (i.e., NO2− and NO3−) that experience much higher permeation barriers. The permeability of RONS through the SC skin lipids is enhanced when the skin is moist and the lipids are oxidized. These findings may help to understand the underlying mechanisms of plasma interaction with a biomaterial and to optimize the environmental parameters in practice in plasma medical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000536892900001	Publication Date	2020-06-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.5	Times cited		Open Access
	Notes	National Natural Science Foundation of China, 51625701 51977096 ; Fonds Wetenschappelijk Onderzoek, 1200219N ; China Scholarship Council, 201806160128 ; M. Y. acknowledges the Research Foundation Flanders (FWO) for financial support (Grant No. 1200219N). This study was partially supported by the National Natural Science Foundation of China (Grant No: 51625701 and 51977096) and the China Scholarship Council (Grant No: 201806160128). All computational work was performed using the Turing HPC infrastructure at the CalcUA Core Facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA.			Approved	Most recent IF: 3.5; 2020 IF: 2.846
	Call Number	PLASMANT @ plasmant @c:irua:169709			Serial	6372
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	Author	Sun, S.R.; Wang, H.X.; Bogaerts, A.
	Title	Chemistry reduction of complex CO₂chemical kinetics: application to a gliding arc plasma			Type	A1 Journal article
	Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	29	Issue	2	Pages	025012
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A gliding arc (GA) plasma has great potential for CO2 conversion into value-added chemicals, because of its high energy efﬁciency. To improve the application, a 2D/3D ﬂuid model is needed to investigate the CO2 conversion mechanisms in the actual discharge geometry. Therefore, the complex CO2 chemical kinetics description must be reduced due to the huge computational cost associated with 2D/3D models. This paper presents a chemistry reduction method for CO2 plasmas, based on the so-called directed relation graph method. Depending on the deﬁned threshold values, some marginal species are identiﬁed. By means of a sensitivity analysis, we can further reduce the chemistry set by removing one by one the marginal species. Based on the socalled ﬂux-sensitivity coupling, we obtain a reduced CO2 kinetics model, consisting of 36 or 15 species (depending on whether the 21 asymmetric mode vibrational states of CO2 are explicitly included or lumped into one group), which is applied to a GA discharge. The results are compared with those predicted with the full chemistry set, and very good agreement is reached. Moreover, the range of validity of the reduced CO2 chemistry set is checked, telling us that this reduced set is suitable for low power GA discharges. Finally, the time and spatial evolution of the CO2 plasma characteristics are presented, based on a 2D model with the reduced kinetics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000525600600001	Publication Date	2020-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access
	Notes	We acknowledge ﬁnancial support from the Fund for Scientiﬁc Research Flanders (FWO; Grant No. G.0383.16 N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. This work was also supported by the National Natural Science Foundation of China. (Grant Nos. 11735004, 11575019). SR Sun thanks the ﬁnancial support from the National Postdoctoral Program for Innovative Talents (BX20180029).			Approved	Most recent IF: 3.8; 2020 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:167135			Serial	6338
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	Author	van ‘t Veer, K.; Reniers, F.; Bogaerts, A.
	Title	Zero-dimensional modeling of unpacked and packed bed dielectric barrier discharges: the role of vibrational kinetics in ammonia synthesis			Type	A1 Journal article
	Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	29	Issue	4	Pages	045020
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a zero-dimensional plasma kinetics model, including both surface and gas phase kinetics, to determine the role of vibrationally excited states in plasma-catalytic ammonia synthesis. We defined a new method to systematically capture the conditions of dielectric barrier discharges (DBDs), including those found in packed bed DBDs. We included the spatial and temporal nature of such discharges by special consideration of the number of micro-discharges in the model. We introduce a parameter that assigns only a part of the plasma power to the microdischarges, to scale the model conditions from filamentary to uniform plasma. Because of the spatial and temporal behaviour of the micro-discharges, not all micro-discharges occurring in the plasma reactor during a certain gas residence time are affecting the molecules. The fraction of power considered in the model ranges from 0.005 %, for filamentary plasma, to 100 %, for uniform plasma. If vibrational excitation is included in the plasma chemistry, these different conditions, however, yield an ammonia density that is only varying within one order of magnitude. At only 0.05 % of the power put into the uniform plasma component, a model neglecting vibrational excitation clearly does not result in adequate amounts of ammonia. Thus, our new model, which accounts for the concept in which not all the power is deposited by the micro-discharges, but some part may also be distributed in between them, suggests that vibrational kinetic processes are really important in (packed bed) DBDs. Indeed, vibrational excitation takes place in both the uniform plasma between the micro-discharges and in the strong micro-discharges, and is responsible for an increased N2 dissociation rate. This is shown here for plasma-catalytic ammonia synthesis, but might also be valid for other gas conversion applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000570241500001	Publication Date	2020-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access
	Notes	This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Dr. Fatme Jardali for the discussions on plasma kinetic modelling and Dr. Jungmi Hong and Dr. Anthony B. Murphy for their aid in the calculation of the diffusion coefficients.			Approved	Most recent IF: 3.8; 2020 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:168097			Serial	6359
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	Author	Zhang, H.; Zhang, H.; Trenchev, G.; Li, X.; Wu, Y.; Bogaerts, A.
	Title	Multi-dimensional modelling of a magnetically stabilized gliding arc plasma in argon and CO₂			Type	A1 Journal article
	Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	29	Issue	4	Pages	045019
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This study focuses on a magnetically stabilized gliding arc (MGA) plasma. Two fully coupled ﬂow-plasma models (in 3D and 2D) are presented. The 3D model is applied to compare the arc dynamics of the MGA with a traditional gas-driven gliding arc. The 2D model is used for a detailed parametric study on the effect of the external magnetic ﬁeld. The results show that the relative velocity between the plasma and feed gas is generated due to the Lorentz force, which can increase the plasma-treated gas fraction. The magnetic ﬁeld also helps to decrease the gas temperature by enhancing heat transfer and to increase the electron number density. This work shows the potential of an external magnetic ﬁeld to control the gliding arc behavior, for enhanced gas conversion at low gas ﬂow rates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000570241800001	Publication Date	2020-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; National Natural Science Foundation of China, 51706204 51707144 ; State Key Laboratory of Electrical Insulation and Power Equipment, EIPE19302 ; The authors acknowledge ﬁnancial support from the Fund for Scientiﬁc Research—Flanders (FWO; Grant G.0383.16 N), National Natural Science Foundation of China under Grant Nos. 51706204, 51707144, and State Key Laboratory of Electrical Insulation and Power Equipment (EIPE19302). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and Universiteit Antwerpen. Finally, Hantian Zhang acknowledges ﬁnancial support from the China Scholarship Council.			Approved	Most recent IF: 3.8; 2020 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:169218			Serial	6360
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	Author	Verheyen, C.; Silva, T.; Guerra, V.; Bogaerts, A.
	Title	The effect of H₂O on the vibrational populations of CO₂in a CO₂/H₂O microwave plasma: a kinetic modelling investigation			Type	A1 Journal article
	Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	29	Issue	9	Pages	095009
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000570601300001	Publication Date	2020-09-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, 1184820N ; Fundação para a Ciência e a Tecnologia, under projects UIDB/50010/2020 and ; This research was supported by FWO–PhD fellowshipaspirant, Grant 1184820N. VG and TS were partially supported by the Portuguese FCT, under projects UIDB/50010/2020 and UIDP/50010/2020			Approved	Most recent IF: 3.8; 2020 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:172011			Serial	6433
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	Author	Das, P.P.; Guzzinati, G.; Coll, C.; Gomez Perez, A.; Nicolopoulos, S.; Estrade, S.; Peiro, F.; Verbeeck, J.; Zompra, A.A.; Galanis, A.S.
	Title	Reliable Characterization of Organic & Pharmaceutical Compounds with High Resolution Monochromated EEL Spectroscopy			Type	A1 Journal article
	Year	2020	Publication	Polymers	Abbreviated Journal	Polymers-Basel
	Volume	12	Issue	7	Pages	1434
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Organic and biological compounds (especially those related to the pharmaceutical industry) have always been of great interest for researchers due to their importance for the development of new drugs to diagnose, cure, treat or prevent disease. As many new API (active pharmaceutical ingredients) and their polymorphs are in nanocrystalline or in amorphous form blended with amorphous polymeric matrix (known as amorphous solid dispersion—ASD), their structural identification and characterization at nm scale with conventional X-Ray/Raman/IR techniques becomes difficult. During any API synthesis/production or in the formulated drug product, impurities must be identified and characterized. Electron energy loss spectroscopy (EELS) at high energy resolution by transmission electron microscope (TEM) is expected to be a promising technique to screen and identify the different (organic) compounds used in a typical pharmaceutical or biological system and to detect any impurities present, if any, during the synthesis or formulation process. In this work, we propose the use of monochromated TEM-EELS, to analyze selected peptides and organic compounds and their polymorphs. In order to validate EELS for fingerprinting (in low loss/optical region) and by further correlation with advanced DFT, simulations were utilized.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000556786700001	Publication Date	2020-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4360	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.364	Times cited	6	Open Access	OpenAccess
	Notes	C.C., F.P., S.E. acknowledges the Spanish government for projects MAT2016-79455-P, Research Network RED2018-102609-T and the FPI (BES-2017-080045) grant of Ministerio de Ciència, Innovación y Universidades. G.G. acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek—Vlaanderen (FWO). P.P.D., A.G.P., S.N. gratefully acknowledge much helpful discussion on EELS study for organic compounds with Dr. Andrey Chuvilin (CIC NANOGUNE, Donostia—San Sebastian, Spain). The authors also acknowledge Raúl Arenal (University de Zaragoza, Spain) for useful discussion on EELS. The authors acknowledge also Ulises Julio Amador Elizondo (Universidad CEU San Pablo, Spain) for kindly provide the aripiprazole and piroxicam samples for EELS study.; EUSMI_TA;			Approved	Most recent IF: NA
	Call Number	EMAT @ emat @c:irua:170603			Serial	6400
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	Author	Thomassen, G.; Van Passel, S.; Dewulf, J.
	Title	A review on learning effects in prospective technology assessment			Type	A1 journal article
	Year	2020	Publication	Renewable & Sustainable Energy Reviews	Abbreviated Journal	Renew Sust Energ Rev
	Volume	130	Issue		Pages	109937
	Keywords	A1 journal article; Learning effects; Life cycle assessment; Techno-economic assessment; Prospective technology assessment; Learning-by-doing; Learning curve; Progress rate; Experience curve; Engineering Management (ENM) ;
	Abstract	Global environmental problems have urged the need for developing sustainable technologies. However, new technologies that enter the market have often higher economic costs and potentially higher environmental impacts than conventional technologies. This can be explained by learning effects: a production process that is performed for the first time runs less smooth than a production process that has been in operation for years. To obtain a fair estimation of the potential of a new technology, learning effects need to be included. A review on the current literature on learning effects was conducted in order to provide guidelines on how to include learning effects in prospective technology assessment. Based on the results of this review, five recommendations have been formulated and an integration of learning effects in the structure of prospective technology assessment has been proposed. These five recommendations include the combined use of learning effects on the component level and on the end product level; the combined use of learning effects on the technical, economic and environmental level; the combined use of extrapolated values and expert estimates; the combined use of learning-by-doing and learning-by-searching effects and; a tier-based method, including quality criteria, to calculate the learning effect. These five complementary strategies could lead to a clearer perspective on the environmental impact and cost structure of the new technology and a fairer comparison base with conventional technologies, potentially resulting in a faster adoption and a shorter time-to-market for sustainable technologies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000548790900008	Publication Date	2020-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1364-0321	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.9	Times cited		Open Access
	Notes	The authors acknowledge the full financial support received from the Flemish administration via the Steunpunt Circulaire Economie (Policy Research Centre Circular Economy). We would also like to thank the SDEWES conference for the best paper award which was granted to the current paper. The authors declare no competing financial interests. This publication contains the opinions of the authors, not that of the Flemish administration. The Flemish administration will not carry any liability with respect to the use that can be made of the produced data or conclusions.			Approved	Most recent IF: 15.9; 2020 IF: 8.05
	Call Number	ENM @ enm @c:irua:170076			Serial	6389
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	Author	De Weerdt, L.; Sasao, T.; Compernolle, T.; Van Passel, S.; De Jaeger, S.
	Title	The effect of waste incineration taxation on industrial plastic waste generation: A panel analysis			Type	A1 Journal Article
	Year	2020	Publication	Resources Conservation And Recycling	Abbreviated Journal	Resour Conserv Recy
	Volume	157	Issue		Pages	104717
	Keywords	A1 Journal Article; Engineering Management (ENM) ;
	Abstract	Waste treatment taxation is a popular policy instrument in many European countries and regions. Its impact on household waste has extensively been researched. However, only little research exists which looks into the impact of waste treatment taxation on industrial waste generation. Nevertheless, industrial waste constitutes more than ninety percent of waste generated in the European Union. This study assesses the impact of an incineration tax on the generation of industrial plastic waste in Flanders, Belgium. We conduct different types of econometrical panel analyzes and provide statistical evidence that firms show lagged behavior, which means that the previous year’s waste generation partly determines the current year’s. The dynamic panel estimations show robust results, indicating that a growth of incineration taxes exert significant negative effects on the growth of industrial plastic waste generation. This result offers no argument to iteratively raise incineration taxes. We conclude that incineration taxation is meaningful if tax rates are set according to the prevailing market conditions, i.e. taking into account the marginal costs of alternatives for incineration. In the short run, the effectiveness of taxation will quickly diminish due to the rapidly rising marginal costs of waste reduction. In the long run, extra recycling capacity is needed to recycle the minimized waste fraction. The role of taxation in the long run is to maintain an equilibrium in which recycling is preferred by the market.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000540606400023	Publication Date	2020-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-3449	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.2	Times cited		Open Access
	Notes	Flemish Circular Economy Policy Research Centre; Research Foundation Flanders, 12M7417N ;			Approved	Most recent IF: 13.2; 2020 IF: 3.313
	Call Number	ENM @ enm @c:irua:167590			Serial	6352
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	Author	Wuyts, W.; Marin, J.; Brusselaers, J.; Vrancken, K.
	Title	Circular economy as a COVID-19 cure?			Type	A1 Journal article
	Year	2020	Publication	Resources Conservation And Recycling	Abbreviated Journal	Resour Conserv Recy
	Volume	162	Issue		Pages	105016-2
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000569614800012	Publication Date	2020-06-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-3449	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.2	Times cited	3	Open Access
	Notes	; Part of this work was financially supported by the Research Foundation – Flanders (FWO), Belgium and the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan. We want to thank Lynne Stearman Falick and the editor for proofreading and providing comments on previous drafts. ;			Approved	Most recent IF: 13.2; 2020 IF: 3.313
	Call Number	UA @ admin @ c:irua:171912			Serial	6469
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	Author	Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H.
	Title	Evaluation of the resource effectiveness of circular economy strategies through multilevel statistical entropy analysis			Type	A1 Journal article
	Year	2020	Publication	Resources Conservation And Recycling	Abbreviated Journal	Resour Conserv Recy
	Volume	161	Issue		Pages	104925-16
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	In a circular economy (CE), materials, components and products should be kept at the highest level of functionality, while phenomena like dilution, mixing and contamination, often referred to as the loss of resources, should be avoided. One method that can assess the performance of systems to concentrate or avoid dilution of resources is Statistical Entropy Analysis (SEA). Up till now, the method has been applied on the substance level (elements and compounds) only, but showed its applicability to various scales and a variety of systems. Further development of the method allowed to consider information on the product, component and material levels, which makes the method applicable to different combinations of CE strategies, both destructive (e.g. recycling) and non-destructive (e.g. reuse). The method is demonstrated on a simplified vehicle life-cycle, which is modeled through four component groups and six materials. It shows that the method allows to evaluate different CE strategies and identify critical stages which lead to the most severe resource and functionality losses. Based on the methods results, it is possible to determine a perfect circularity reference level, representing a system state that preserves functionality and avoids resource losses. The introduction of a circularity reference level enables the establishment of a framework for resource effectiveness in which diluting and concentrating effects of activities (e.g. sorting) are quantified. The distance of a system to an ideal circular state determines the deviation from a resource-effective system that maintains the original product functionality over a maximum period of time, with minimal efforts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000569610400032	Publication Date	2020-06-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-3449	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.2	Times cited		Open Access
	Notes	; The authors would like to acknowledge the support of Prof. David Laner for his valuable inputs, as well as the financial support of Vito (Flemish Institute for Technological Research) and Altstoff Recycling Austria AG (ARA). ;			Approved	Most recent IF: 13.2; 2020 IF: 3.313
	Call Number	UA @ admin @ c:irua:171925			Serial	6512
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