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Author Lavor, I.R.; da Costa, D.R.; Covaci, L.; Milošević, M.V.; Peeters, F.M.; Chaves, A.
  Title Zitterbewegung of moiré excitons in twisted MoS₂/WSe₂ heterobilayers Type A1 Journal article
  Year 2021 Publication Physical review letters Abbreviated Journal
  Volume (up) 127 Issue 10 Pages 106801
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract The moire pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moire exciton. In the case of MoS2/WSe2 heterobilayers, the moire trapping potential has honeycomb symmetry and, consequently, the moire exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moire exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moire excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000692200800020 Publication Date 2021-08-31
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited 5 Open Access OpenAccess
  Notes Approved Most recent IF: NA
  Call Number UA @ admin @ c:irua:181599 Serial 6896
Permanent link to this record
 

 
Author Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J.
  Title Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics Type A1 Journal article
  Year 2023 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal
  Volume (up) 127 Issue 11 Pages 5395-5407
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000971346700001 Publication Date 2023-03-14
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.7 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.7; 2023 IF: 4.536
  Call Number UA @ admin @ c:irua:196071 Serial 8525
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Author Peng, L.; Carvajal-Arroyo, J.M.; Seuntjens, D.; Prat, D.; Colica, G.; Pintucci, C.; Vlaeminck, S.E.
  Title Smart operation of nitritation/denitritation virtually abolishes nitrous oxide emission during treatment of co-digested pig slurry centrate Type A1 Journal article
  Year 2017 Publication Water research Abbreviated Journal
  Volume (up) 127 Issue Pages 1-10
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract The implementation of nitritation/denitritation (Nit/DNit) as alternative to nitrification/denitrification (N/DN) is driven by operational cost savings, e.g. 1.0-1.8 EUR/ton slurry treated. However, as for any biological nitrogen removal process, Nit/DNit can emit the potent greenhouse gas nitrous oxide (N2O). Challenges remain in understanding formation mechanisms and in mitigating the emissions, particularly at a low ratio of organic carbon consumption to nitrogen removal (CODrem/N-rem). In this study, the centrate (centrifuge supernatant) from anaerobic co-digestion of pig slurry was treated in a sequencing batch reactor. The process removed approximately 100% of ammonium a satisfactory nitrogen loading rate (0.4 g N/L/d), with minimum nitrite and nitrate in the effluent. Substantial N2O emission (around 17% of the ammonium nitrogen loading) was observed at the baseline operational condition (dissolved oxygen, DO, levels averaged at 0.85 mg O-2/L; CODrem/N-rem of 2.8) with similar to 68% of the total emission contributed by nitritation. Emissions increased with higher nitrite accumulation and lower organic carbon to nitrogen ratio. Yet, higher DO levels (similar to 2.2 mg O-2/L) lowered the aerobic N2O emission and weakened the dependency on nitrite concentration, suggesting a shift in N2O production pathway. The most effective N2O mitigation strategy combined intermittent patterns of aeration, anoxic feeding and anoxic carbon dosage, decreasing emission by over 99% (down to similar to 0.12% of the ammonium nitrogen loading). Without anaerobic digestion, mitigated Nit/DNit decreases the operational carbon footprint with about 80% compared to N/DN. With anaerobic digestion included, about 4 times more carbon is sequestered. In conclusion, the low CODrem/N-rem feature of Nit/DNit no longer offsets its environmental sustainability provided the process is smartly operated. (c) 2017 Elsevier Ltd. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000418219000001 Publication Date 2017-09-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0043-1354; 1879-2448 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:148521 Serial 8548
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Author Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S.
  Title Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets Type A1 Journal article
  Year 2023 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal
  Volume (up) 127 Issue 20 Pages 9725-9734
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000991752700001 Publication Date 2023-05-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.7 Times cited 2 Open Access OpenAccess
  Notes Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ; Approved Most recent IF: 3.7; 2023 IF: 4.536
  Call Number EMAT @ emat @c:irua:196971 Serial 8793
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Author Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V.
  Title Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites Type A1 Journal Article
  Year 2023 Publication The Journal of Physical Chemistry C Abbreviated Journal J. Phys. Chem. C
  Volume (up) 127 Issue 48 Pages 23400-23411
  Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
  Abstract CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 001116862000001 Publication Date 2023-12-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record
  Impact Factor 3.7 Times cited Open Access OpenAccess
  Notes This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). 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.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; Approved Most recent IF: 3.7; 2023 IF: 4.536
  Call Number EMAT @ emat @c:irua:202124 Serial 8985
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Author Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S.
  Title Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling Type A1 Journal Article
  Year 2023 Publication The Journal of Physical Chemistry C Abbreviated Journal J. Phys. Chem. C
  Volume (up) 127 Issue 47 Pages 23023-23033
  Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
  Abstract In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 001111637100001 Publication Date 2023-11-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record
  Impact Factor 3.7 Times cited Open Access OpenAccess
  Notes Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). Approved Most recent IF: 3.7; 2023 IF: 4.536
  Call Number EMAT @ emat @c:irua:201671 Serial 8974
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Author Piacente, G.; Schweigert, I.V.; Betouras, J.J.; Peeters, F.M.
  Title Structural properties and melting of a quasi-one dimensional classical Wigner crystal Type A1 Journal article
  Year 2003 Publication Solid state communications Abbreviated Journal Solid State Commun
  Volume (up) 128 Issue 2-3 Pages 57-61
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The structural and melting properties of a quasi-one dimensional system of charged particles, interacting through a screened Coulomb potential are investigated. Depending on the density and the screening length, the system crystallizes in different lattice structures. The structural phase transitions between them are of first or second order. The melting of the system is studied through Monte Carlo simulations and reentrant behavior as a function of density is observed as well as evidence of anisotropic melting. (C) 2003 Published by Elsevier Ltd.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000185533100004 Publication Date 2003-08-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.554 Times cited 9 Open Access
  Notes Approved Most recent IF: 1.554; 2003 IF: 1.602
  Call Number UA @ lucian @ c:irua:102790 Serial 3253
Permanent link to this record
 

 
Author Topalovic, D.B.; Arsoski, V.V.; Tadic, M.Z.; Peeters, F.M.
  Title Asymmetric versus symmetric HgTe/CdxHg1-x Te double quantum wells: Bandgap tuning without electric field Type A1 Journal article
  Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
  Volume (up) 128 Issue 6 Pages 064301-64308
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We investigate the electron states in double asymmetric HgTe / Cd x Hg 1 – x Te quantum wells grown along the [ 001 ] direction. The subbands are computed by means of the envelope function approximation applied to the eight-band Kane k . mml:mspace width=“.1em”mml:mspace p model. The asymmetry of the confining potential of the double quantum wells results in a gap opening, which is absent in the symmetric system where it can only be induced by an applied electric field. The bandgap and the subbands are affected by spin-orbit coupling, which is a consequence of the asymmetry of the confining potential. The electron-like and hole-like states are mainly confined in different quantum wells, and the enhanced hybridization between them opens a spin-dependent hybridization gap at a finite in-plane wavevector. We show that both the ratio of the widths of the two quantum wells and the mole fraction of the C d x H g 1 – x Te barrier control both the energy gap between the hole-like states and the hybridization gap. The energy subbands are shown to exhibit inverted ordering, and therefore, a nontrivial topological phase could emerge in the system.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000561339300001 Publication Date 2020-08-10
  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 3.2 Times cited 4 Open Access
  Notes ; This research was funded by the Ministry of Education, Science and Technological Development of the Republic of Serbia and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.2; 2020 IF: 2.068
  Call Number UA @ admin @ c:irua:171146 Serial 6453
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Author Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M.
  Title Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system Type A1 Journal article
  Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
  Volume (up) 128 Issue 15 Pages 155707
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000585807400004 Publication Date 2020-10-21
  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
  Impact Factor 3.2 Times cited 1 Open Access
  Notes ; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; Approved Most recent IF: 3.2; 2020 IF: 2.068
  Call Number UA @ admin @ c:irua:173591 Serial 6571
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Author Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V.
  Title Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices Type A1 Journal article
  Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
  Volume (up) 128 Issue 12 Pages 124303
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000576393200002 Publication Date 2020-09-28
  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 3.2 Times cited 1 Open Access Not_Open_Access
  Notes ; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; Approved Most recent IF: 3.2; 2020 IF: 2.068
  Call Number UA @ admin @ c:irua:172730 Serial 6639
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Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
  Title Machine learning approach to constructing tight binding models for solids with application to BiTeCl Type A1 Journal article
  Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
  Volume (up) 128 Issue 21 Pages 215107
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000597311900001 Publication Date 2020-12-03
  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 3.2 Times cited 10 Open Access
  Notes ; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; Approved Most recent IF: 3.2; 2020 IF: 2.068
  Call Number UA @ admin @ c:irua:174380 Serial 6691
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Author Voskamp, I.M.; Spiller, M.; Stremke, S.; Bregt, A.K.; Vreugdenhil, C.; Rijnaarts, H.H.M.
  Title Space-time information analysis for resource-conscious urban planning and design : a stakeholder based identification of urban metabolism data gaps Type A1 Journal article
  Year 2018 Publication Resources, conservation and recycling Abbreviated Journal
  Volume (up) 128 Issue Pages 516-525
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract The research presented here examined at which spatial and temporal resolution urban metabolism should be analysed to generate results that are useful for implementation of urban planning and design interventions aiming at optimization of resource flows. Moreover, it was researched whether a lack of data currently hampers analysing resource flows at this desired level of detail. To facilitate a stakeholder based research approach, the SIRUP tool Space-time Information analysis for Resource-conscious Urban Planning was developed. The tool was applied in a case study of Amsterdam, focused on the investigation of energy and water flows. Results show that most urban planning and design interventions envisioned in Amsterdam require information on a higher spatiotemporal resolution than the resolution of current urban metabolism analyses, i.e., more detailed than the city level and at time steps smaller than a year. Energy-related interventions generally require information on a higher resolution than water-related interventions. Moreover, for the majority of interventions information is needed on a higher resolution than currently available. For energy, the temporal resolution of existing data proved inadequate, for water, data with both a higher spatial and temporal resolution is required. Modelling and monitoring techniques are advancing for both water and energy and these advancements are likely to contribute to closing these data gaps in the future. These advancements can also prove useful in developing new sorts of urban metabolism analyses that can provide a systemic understanding of urban resource flows and that are tailored to urban planning and design.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000417658500051 Publication Date 2016-09-13
  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 Times cited Open Access
  Notes Approved no
  Call Number UA @ admin @ c:irua:143927 Serial 8562
Permanent link to this record
 

 
Author Cloots, R.; Rulmont, A.; Krekels, T.; Van Tendeloo, G.; Diko, P.; Ausloos, M.
  Title Investigation by electron diffraction microscopy of (RE)BaCuOS polycrystalline ceramic compounds: interpretation of unexpected superstructures and influence of secondary phases Type A1 Journal article
  Year 1993 Publication Journal of crystal growth Abbreviated Journal J Cryst Growth
  Volume (up) 129 Issue Pages 394-404
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos A1993KY53000003 Publication Date 0000-00-00
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-0248 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.698 Times cited 5 Open Access
  Notes Approved no
  Call Number UA @ lucian @ c:irua:7503 Serial 1726
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Author Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H.
  Title Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
  Volume (up) 129 Issue 15 Pages 155103
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000640620400003 Publication Date 2021-04-15
  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 Open Access OpenAccess
  Notes Approved Most recent IF: 2.068
  Call Number UA @ admin @ c:irua:178233 Serial 6981
Permanent link to this record
 

 
Author Fitawok, M.B.; Derudder, B.; Minale, A.S.; Van Passel, S.; Adgo, E.; Nyssen, J.
  Title Analyzing the impact of land expropriation program on farmers' livelihood in urban fringes of Bahir Dar, Ethiopia Type A1 Journal article
  Year 2022 Publication Habitat International Abbreviated Journal Habitat Int
  Volume (up) 129 Issue Pages 102674-102679
  Keywords A1 Journal article; Sociology; Law; Art; Engineering Management (ENM)
  Abstract This paper analyzes the impact of urban land-use changes on farmers' livelihood around the city of Bahir Dar (Ethiopia). Rapid urban expansion in and around the city has resulted in massive land-use changes in its urban fringes, with land expropriation programs affecting communities' livelihood and the environment. A survey was conducted in three urbanizing villages near Bahir Dar, focusing on 150 farmers who were land-expropriated and 180 farmers who were non-land-expropriated. Regression models and propensity matching scoring are applied to examine the livelihood differences of farmers in terms of farm income, off-farm income, primary expenditure type, and perception of urban expansion benefits to farmers. The results reveal that land expropriation in the area has led to (a) a shift to off-farm income for land expropriated farmers; (b) an increase in their household expenditure on staple foods compared to other expenditure types, including farm inputs; and (c) diverging perceptions on whether and how city expansion benefits farmers in the neighboring villages. Our findings provide insight into the need for tighter and impactful policy actions to ensure the sustainability of urbanization through accommodating expropriated farmers' livelihood changes and protecting natural resources in the area.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000866411200001 Publication Date 2022-09-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0197-3975; 0361-3690 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.285 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: NA
  Call Number UA @ admin @ c:irua:191385 Serial 7352
Permanent link to this record
 

 
Author Blundo, E.; Faria, P.E., Jr.; Surrente, A.; Pettinari, G.; Prosnikov, M.A.; Olkowska-Pucko, K.; Zollner, K.; Wozniak, T.; Chaves, A.; Kazimierczuk, T.; Felici, M.; Babinski, A.; Molas, M.R.; Christianen, P.C.M.; Fabian, J.; Polimeni, A.
  Title Strain-Induced Exciton Hybridization in WS2 Monolayers Unveiled by Zeeman-Splitting Measurements Type A1 Journal article
  Year 2022 Publication Physical review letters Abbreviated Journal
  Volume (up) 129 Issue 6 Pages 067402
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Mechanical deformations and ensuing strain are routinely exploited to tune the band gap energy and to enhance the functionalities of two-dimensional crystals. In this Letter, we show that strain leads also to a strong modification of the exciton magnetic moment in WS2 monolayers. Zeeman-splitting measurements under magnetic fields up to 28.5 T were performed on single, one-layer-thick WS2 microbubbles. The strain of the bubbles causes a hybridization of k-space direct and indirect excitons resulting in a sizable decrease in the modulus of they factor of the ground-state exciton. These findings indicate that strain may have major effects on the way the valley number of excitons can be used to process binary information in two-dimensional crystals.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000842367600007 Publication Date 2022-08-04
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0031-9007; 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited Open Access OpenAccess
  Notes Approved no
  Call Number UA @ admin @ c:irua:198538 Serial 8936
Permanent link to this record
 

 
Author Bals, S.; Kabius, B.; Haider, M.; Radmilovic, V.; Kisielowski, C.
  Title Annular dark field imaging in a TEM Type A1 Journal article
  Year 2004 Publication Solid state communications Abbreviated Journal Solid State Commun
  Volume (up) 130 Issue 10 Pages 675-680
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract Annular objective apertures are fabricated for a CM300 transmission electron microscope using a focused ion beam system. A central beam stop in the back focal plane of the objective lens of the microscope blocks all electrons scattered up to a semi-angle of approximately 20 mrad. In this manner, contributions to the image from Bragg scattering are largely reduced and the image contrast is sensitive to the atomic number Z. Experimentally, we find that single atom scattering cross sections measured with this technique are close to Rutherford scattering values. A comparison between this new method and STEM-HAADF shows that both techniques result in qualitatively similar images although the resolution of ADF-TEM is limited by contrast delocalization caused by the spherical aberration of the objective lens. This problem can be overcome by using an aberration corrected microscope.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000221489300007 Publication Date 2004-04-10
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.554 Times cited 43 Open Access
  Notes Approved Most recent IF: 1.554; 2004 IF: 1.523
  Call Number UA @ lucian @ c:irua:87584 Serial 132
Permanent link to this record
 

 
Author Zhang, X.F.; Zhang, X.B.; Van Tendeloo, G.; Amelinckx, S.; op de Beeck, M.; van Landuyt, J.
  Title Carbon nano-tubes: their formation process and observation by electron microscopy Type A1 Journal article
  Year 1993 Publication Journal of crystal growth Abbreviated Journal J Cryst Growth
  Volume (up) 130 Issue Pages 368-382
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos A1993LK45300003 Publication Date 2002-10-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-0248; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.698 Times cited 190 Open Access
  Notes Approved
  Call Number UA @ lucian @ c:irua:6786 Serial 281
Permanent link to this record
 

 
Author Tran, M.L.; Centeno, S.P.; Hutchison, J.A.; Engelkamp, H.; Liang, D.; Van Tendeloo, G.; Sels, B.F.; Hofkens, J.; Uji-i, H.
  Title Control of surface plasmon localization via self-assembly of silver nanoparticles along silver nanowires Type A1 Journal article
  Year 2008 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume (up) 130 Issue 51 Pages 17240-17241
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract A simple and low-cost method to create metal−metal hybrid nanostructures possessing fairly regularly spaced hot-spots of surface plasmon resonances is proposed. The nanohybrid structure was prepared via self-assembly during a simple drop-casting procedure, using chemically synthesized silver nanowires and silver nanoparticles prepared in a single batch of a polyol process. Wide field illumination of these nanohybrids produced hot-spots with spacings of around 500 nm to 1 ìm. The intensity of the emission/scattering from the hot-spots fluctuates over time. The proposed structure can be useful for the development of molecular-sensors or as a substrate for surface enhanced Raman/fluorescence spectroscopy.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000263320600018 Publication Date 2008-12-03
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.858 Times cited 51 Open Access
  Notes Fwo – G.0366.06; Fwo – Iap-Vi/27 Approved Most recent IF: 13.858; 2008 IF: 8.091
  Call Number UA @ lucian @ c:irua:75946 Serial 498
Permanent link to this record
 

 
Author Verbist, G.; Peeters, F.M.; Devreese, J.T.
  Title Extended stability region for large bipolarons through interaction with multiple phonon branches Type A1 Journal article
  Year 1992 Publication Ferroelectrics Abbreviated Journal Ferroelectrics
  Volume (up) 130 Issue 1-3 Pages 27-34
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
  Abstract The large (bi)polaron is investigated for the case where the electron interacts with multiple LO-phonon branches. Explicit expressions for the groundstate energy and the effective mass are obtained within the Feynman polaron model approximation and they are applied to the material SrTiO3. The results of an effective LO-phonon branch approximation are compared with the results in which all LO-phonon branches are explicitly included. We show how the stability region for large bipolaron formation is enlarged when the electrons interact with multiple LO-phonon branches. The possible relevance of this result for the high-T(c) superconductors is pointed out.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos A1992JV42600004 Publication Date 2011-03-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0015-0193;1563-5112; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 0.469 Times cited 19 Open Access
  Notes Approved no
  Call Number UA @ lucian @ c:irua:103065 Serial 1157
Permanent link to this record
 

 
Author Schröder, F.; Esken, D.; Cokoja, M.; van den Berg, M.W.E.; Lebedev, O.I.; Van Tendeloo, G.; Walaszek, B.; Buntkowsky, G.; Limbach, H.H.; Chaudret, B.; Fischer, R.A.;
  Title Ruthenium nanoparticles inside porous (Zn40(bdC)(3)) by hydrogenolysis of adsorbed (Ru(cod)(cot)): a solid-state reference system for surfactant-stabilized ruthenium colloids Type A1 Journal article
  Year 2008 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume (up) 130 Issue 19 Pages 6119-6130
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000255620200018 Publication Date 2008-04-11
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.858 Times cited 272 Open Access
  Notes Esteem 026019 Approved Most recent IF: 13.858; 2008 IF: 8.091
  Call Number UA @ lucian @ c:irua:68851 Serial 2934
Permanent link to this record
 

 
Author Milošević, M.V.; Yampolskii, S.V.; Peeters, F.M.
  Title The vortex-magnetic dipole interaction in the London approximation Type A1 Journal article
  Year 2003 Publication Journal of low temperature physics Abbreviated Journal J Low Temp Phys
  Volume (up) 130 Issue 3/4 Pages 321-331
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York Editor
  Language Wos 000180742900014 Publication Date 2003-03-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-2291; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.3 Times cited 3 Open Access
  Notes Approved Most recent IF: 1.3; 2003 IF: 1.171
  Call Number UA @ lucian @ c:irua:44987 Serial 3868
Permanent link to this record
 

 
Author Milošević, M.V.; Peeters, F.M.
  Title Vortex matter in the presence of magnetic pinning centra Type A1 Journal article
  Year 2003 Publication Journal of low temperature physics Abbreviated Journal J Low Temp Phys
  Volume (up) 130 Issue 3/4 Pages 311-320
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York Editor
  Language Wos 000180742900013 Publication Date 2003-03-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-2291; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.3 Times cited 3 Open Access
  Notes Approved Most recent IF: 1.3; 2003 IF: 1.171
  Call Number UA @ lucian @ c:irua:44988 Serial 3875
Permanent link to this record
 

 
Author Bruggeman, P.J.; Bogaerts, A.; Pouvesle, J.M.; Robert, E.; Szili, E.J.
  Title Plasma–liquid interactions Type A1 Journal Article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
  Volume (up) 130 Issue 20 Pages 200401
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos Publication Date 2021-11-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-8979 ISBN Additional Links UA library record
  Impact Factor 2.068 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 2.068
  Call Number PLASMANT @ plasmant @c:irua:184245 Serial 6830
Permanent link to this record
 

 
Author Milošević, M.V.; Mandrus, D.
  Title 2D quantum materials : magnetism and superconductivity Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
  Volume (up) 130 Issue 18 Pages 180401
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000720289900004 Publication Date 2021-11-11
  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
  Impact Factor 2.068 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 2.068
  Call Number UA @ admin @ c:irua:184090 Serial 6963
Permanent link to this record
 

 
Author Conti, S.; Perali, A.; Hamilton, A.R.; Milošević, M.V.; Peeters, F.M.; Neilson, D.
  Title Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures Type A1 Journal article
  Year 2023 Publication Physical review letters Abbreviated Journal
  Volume (up) 130 Issue 5 Pages 057001-57006
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000968650900001 Publication Date 2023-02-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0031-9007; 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.6 Times cited 7 Open Access Not_Open_Access
  Notes Approved Most recent IF: 8.6; 2023 IF: 8.462
  Call Number UA @ admin @ c:irua:196742 Serial 8817
Permanent link to this record
 

 
Author Abakumov, A.M.; Shpanchenko, R.V.; Antipov, E.V.; Lebedev, O.I.; Van Tendeloo, G.
  Title The crystal structure of Ca3ReO6 Type A1 Journal article
  Year 1997 Publication Journal of solid state chemistry Abbreviated Journal J Solid State Chem
  Volume (up) 131 Issue Pages 305-309
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos A1997XQ33000014 Publication Date 0000-00-00
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.299 Times cited 10 Open Access
  Notes Approved Most recent IF: 2.299; 1997 IF: 1.486
  Call Number UA @ lucian @ c:irua:21442 Serial 571
Permanent link to this record
 

 
Author Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K.
  Title Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies Type A1 Journal article
  Year 2012 Publication Theoretical chemistry accounts : theory, computation, and modeling Abbreviated Journal Theor Chem Acc
  Volume (up) 131 Issue 7 Pages 1238
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2).
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000307274300003 Publication Date 2012-07-07
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1432-881X;1432-2234; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.89 Times cited 5 Open Access
  Notes Approved Most recent IF: 1.89; 2012 IF: 2.233
  Call Number UA @ lucian @ c:irua:101139 Serial 2935
Permanent link to this record
 

 
Author Hadermann, J.; Abakumov, A.M.; Adkin, J.J.; Hayward, M.A.
  Title Topotactic reduction as a route to new close-packed anion deficient perovskites: structure and magnetism of 4H-BaMnO2+x Type A1 Journal article
  Year 2009 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
  Volume (up) 131 Issue 30 Pages 10598-10604
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract The anion-deficient perovskite 4H-BaMnO2+x has been obtained by a topotactic reduction, with LiH, of the hexagonal perovskite 4H-BaMnO3−x. The crystal structure of 4H-BaMnO2+x was solved using electron diffraction and X-ray powder diffraction and further refined using neutron powder diffraction (S.G. Pnma, a = 10.375(2) Å, b = 9.466(2) Å, c = 11.276(3) Å, at 373 K). The orthorhombic superstructure arises from the ordering of oxygen vacancies within a 4H (chch) stacking of close packed c-type BaO2.5 and h-type BaO1.5 layers. The ordering of the oxygen vacancies transforms the Mn2O9 units of face-sharing MnO6 octahedra into Mn2O7 (two corner-sharing tetrahedra) and Mn2O6 (two edge-sharing tetrahedra) groups. The Mn2O7 and Mn2O6 groups are linked by corner-sharing into a three-dimensional framework. The structures of the BaO2.5 and BaO1.5 layers are different from those observed previously in anion-deficient perovskites providing a new type of order pattern of oxygen atoms and vacancies in close packed structures. Magnetization measurements and neutron diffraction data reveal 4H-BaMnO2+x adopts an antiferromagnetically ordered state below TN ≈ 350 K.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Washington, D.C. Editor
  Language Wos 000268644400056 Publication Date 2009-07-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0002-7863;1520-5126; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.858 Times cited 25 Open Access
  Notes Approved Most recent IF: 13.858; 2009 IF: 8.580
  Call Number UA @ lucian @ c:irua:77928 Serial 3681
Permanent link to this record
 

 
Author Ghidelli, M.; Idrissi, H.; Gravier, S.; Blandin, J.-J.; Raskin, J.-P.; Schryvers, D.; Pardoen, T.
  Title Homogeneous flow and size dependent mechanical behavior in highly ductile Zr 65 Ni 35 metallic glass films Type A1 Journal article
  Year 2017 Publication Acta materialia Abbreviated Journal Acta Mater
  Volume (up) 131 Issue 131 Pages 246-259
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Motivated by recent studies demonstrating a high strength – high ductility potential of nano-scale metallic glass samples, the mechanical response of freestanding Zr65Ni35 film with sub-micron thickness has been investigated by combining advanced on-chip tensile testing and electron microscopy. Large deformation up to 15% is found for specimen thicknesses below 500 nm with variations depending on specimen size and frame compliance. The deformation is homogenous until fracture, with no evidence of shear banding. The yield stress is doubled when decreasing the specimen cross-section, reaching ~3 GPa for small cross-sections. The fracture strain variation is related to both the stability of the test device and to the specimen size. The study concludes on clear disconnect between the mechanisms controlling the onset of plasticity and the fracture process.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000402343400023 Publication Date 2017-03-31
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1359-6454 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.301 Times cited 42 Open Access OpenAccess
  Notes This work has been funded by the Belgian Science Policy through the IAP 7/21 project. We acknowledge IDS-FunMat for the PhD financial support.We thank the Renatech network and the PTA (Plateforme Technologique Amont) in Grenoble (France) for TFMG deposition facilities. The WINFAB infrastructure at the UCL and the help of R. Vayrette and M. Coulombier for the on-chip tests. H. Idrissi is currently mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). Approved Most recent IF: 5.301
  Call Number EMAT @ emat @ c:irua:142642 Serial 4562
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