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| Author | Le Compte, M.; Cardenas De La Hoz, E.; Peeters, S.; Rodrigues Fortes, F.; Hermans, C.; Domen, A.; Smits, E.; Lardon, F.; Vandamme, T.; Lin, A.; Vanlanduit, S.; Roeyen, G.; van Laere, S.; Prenen, H.; Peeters, M.; Deben, C. | ||||
| Title | Single-organoid analysis reveals clinically relevant treatment-resistant and invasive subclones in pancreatic cancer | Type | A1 Journal article | ||
| Year | 2023 | Publication | npj Precision Oncology | Abbreviated Journal | |
| Volume | 7 | Issue | 1 | Pages | 128-14 |
| Keywords | A1 Journal article; Center for Oncological Research (CORE); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC) | ||||
| Abstract | Pancreatic ductal adenocarcinoma (PDAC) is one of the most lethal diseases, characterized by a treatment-resistant and invasive nature. In line with these inherent aggressive characteristics, only a subset of patients shows a clinical response to the standard of care therapies, thereby highlighting the need for a more personalized treatment approach. In this study, we comprehensively unraveled the intra-patient response heterogeneity and intrinsic aggressive nature of PDAC on bulk and single-organoid resolution. We leveraged a fully characterized PDAC organoid panel ( N = 8) and matched our artificial intelligence-driven, live-cell organoid image analysis with retrospective clinical patient response. In line with the clinical outcomes, we identified patient-specific sensitivities to the standard of care therapies (gemcitabine-paclitaxel and FOLFIRINOX) using a growth rate-based and normalized drug response metric. Moreover, the single-organoid analysis was able to detect resistant as well as invasive PDAC organoid clones, which was orchestrates on a patient, therapy, drug, concentration and time-specific level. Furthermore, our in vitro organoid analysis indicated a correlation with the matched patient progression-free survival (PFS) compared to the current, conventional drug response readouts. This work not only provides valuable insights on the response complexity in PDAC, but it also highlights the potential applications (extendable to other tumor types) and clinical translatability of our approach in drug discovery and the emerging era of personalized medicine. | ||||
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| Language | Wos | 001118015800001 | Publication Date | 2023-12-08 | |
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| Series Volume | Series Issue | Edition | |||
ISSN  |
2397-768x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:201455 | Serial | 9091 | ||
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| Author | Beckwee, E.J.; Watson, G.; Houlleberghs, M.; Arenas Esteban, D.; Bals, S.; Van Der Voort, P.; Breynaert, E.; Martens, J.; Baron, G.V.; Denayer, J.F.M. | ||||
| Title | Enabling hydrate-based methane storage under mild operating conditions by periodic mesoporous organosilica nanotubes | Type | A1 Journal article | ||
| Year | 2023 | Publication | Heliyon | Abbreviated Journal | |
| Volume | 9 | Issue | 7 | Pages | e17662-14 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Biomethane is a renewable natural gas substitute produced from biogas. Storage of this sustainable energy vector in confined clathrate hydrates, encapsulated in the pores of a host material, is a highly promising avenue to improve storage capacity and energy efficiency. Herein, a new type of periodic mesoporous organosilica (PMO) nanotubes, referred to as hollow ring PMO (HR-PMO), capable of promoting methane clathrate hydrate formation under mild working conditions (273 K, 3.5 MPa) and at high water loading (5.1 g water/g HR-PMO) is reported. Gravimetric uptake measurements reveal a steep single-stepped isotherm and a noticeably high methane storage capacity (0.55 g methane/g HR-PMO; 0.11 g methane/g water at 3.5 MPa). The large working capacity throughout consecutive pressure-induced clathrate hydrate formationdissociation cycles demonstrates the material's excellent recyclability (97% preservation of capacity). Supported by ex situ cryo-electron tomography and x-ray diffraction, HR-PMO nanotubes are hypothesized to promote clathrate hydrate nucleation and growth by distribution and confinement of water in the mesopores of their outer wall, along the central channels of the nanotubes and on the external nanotube surface. These findings showcase the potential for application of organosilica materials with hierarchical and interconnected pore systems for pressure-based storage of biomethane in confined clathrate hydrates. | ||||
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| Language | Wos | 001056264100001 | Publication Date | 2023-06-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2405-8440 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 4 | Open Access | OpenAccess | |
| Notes | E.J.B., G.W. and M.H. contributed equally to this work. M.H. acknowledges FWO for an FWO-SB fellowship. All authors acknowledge VLAIO for Moonshot funding (ARCLATH, n ? HBC.2019.0110, ARCLATH2, n ? HBC.2021.0254) . J.A.M. acknowledges the Flemish Government for long-term structural funding (Methusalem) and department EWI for infrastructure investment via the Hermes Fund (AH.2016.134) . NMRCoRe acknowledges the Flemish government, department EWI for financial support as International Research Infrastructure (I001321N: Nuclear Magnetic Resonance Spectroscopy Platform for Molecular Water Research) . J.A.M. acknowledges the European Research Council (ERC) for an Advanced Research Grant under the European Union's Horizon 2020 research and innovation program under grant agreement No. 834134 (WATUSO) . S.B acknowledges financial support by the Research Foundation Flanders (FWO grant G.0381.16N) . This project also received funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO) . | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:199249 | Serial | 8862 | ||
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| Author | Baetens, D.; Schoofs, K.; Somers, N.; Denys, S. | ||||
| Title | A brief review on Multiphysics modelling of the various physical and chemical phenomena occurring in active oxidation reactors | Type | A1 Journal article | ||
| Year | 2023 | Publication | Current opinion in green and sustainable chemistry | Abbreviated Journal | |
| Volume | 40 | Issue | Pages | 100764-100766 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Heterogeneous photocatalysis can be used as an advanced oxidation technology frequently studied for application in photoreactors for air and water treatment. Extensive experimental investigation entails high costs and is also time consuming. Multiphysics modelling, a relatively new numerical method, provides a cost-effective and valuable alternative. By reconstructing the reactor geometry in dedicated software, meshing it and solving for occurring physical and chemical phenomena, Multiphysics models can be used to evaluate the performance of different reactor designs, increase insight into the occurring phenomena and study the influence of operational parameters on reactor performance. Finally, Multiphysics models are also developed for various applications like optimising the operational parameters, creating the ideal reactor design or scaling up a lab-scale reactor to a realistic prototype. | ||||
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| Language | Wos | 000947344000001 | Publication Date | 2023-02-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2452-2236 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 9.3 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.3; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:195208 | Serial | 7278 | ||
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| Author | Perreault, P.; Van Hoecke, L.; Pourfallah, H.; Kummamuru, N.B.; Boruntea, C.-R.; Preuster, P. | ||||
| Title | Critical challenges towards the commercial rollouts of a LOHC-based H2 economy | Type | A1 Journal article | ||
| Year | 2023 | Publication | Current opinion in green and sustainable chemistry | Abbreviated Journal | |
| Volume | 41 | Issue | Pages | 100836-100838 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | This short review discusses recent developments related to the storage and release of hydrogen from liquid organic hydrogen carriers (LOHCs). It focusses on three areas of recent literature: the application and development of novel, alternative LOHC systems, process development and process integration in the storage and release of hydrogen from LOHCs, and the electrochemical conversion of LOHCs. For the novel LOHC systems, we briefly focus on reaction enthalpy and storage capacity as main KPIs for the comparison of those systems and discuss the technical availability on a relevant scale. In the field of process- and reactor development our emphasis lies on the power density of the chemical conversion units. The LOHC technology still requires further development to reach the necessary energy efficiency, flexibility and overall research maturity for market competitivity and commercial impact. | ||||
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| Language | Wos | 001019180100001 | Publication Date | 2023-05-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2452-2236 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.3 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 9.3; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:196520 | Serial | 8845 | ||
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| Author | Perreault, P.; Preuster, P. | ||||
| Title | Editorial hydrogen production storage and use | Type | Editorial | ||
| Year | 2023 | Publication | Current opinion in green and sustainable chemistry | Abbreviated Journal | |
| Volume | 44 | Issue | Pages | 100861-100863 | |
| Keywords | Editorial; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | In the pursuit of clean and sustainable energy sources, hydrogen has emerged as a key contender, offering high energy density and the potential to serve as a carbon-neutral fuel. However, one of the major challenges associated with hydrogen is efficient and safe storage and transportation. In this Special Edition, we delve into the exciting developments in the upcoming hydrogen economy, from its sustainable production to chemical hydrogen storage. Some of our reviews focus on particular technologies namely on liquid organic hydrogen carriers (LOHCs) and the utilization of ammonia as a hydrogen carrier. | ||||
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| Language | Wos | 001079651000001 | Publication Date | 2023-08-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2452-2236 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 9.3 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 9.3; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:198505 | Serial | 8853 | ||
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| Author | Verbruggen, S.W.; Mul, G. | ||||
| Title | Editorial overview : photocatalysis 2022 shining light on a diversity of research opportunities | Type | Editorial | ||
| Year | 2023 | Publication | Current opinion in green and sustainable chemistry | Abbreviated Journal | |
| Volume | 42 | Issue | Pages | 100838-2 | |
| Keywords | Editorial; Engineering sciences. Technology | ||||
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| Language | Wos | 001034184800001 | Publication Date | 2023-06-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2452-2236 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 9.3 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 9.3; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:197220 | Serial | 8854 | ||
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| Author | Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. | ||||
| Title | Atomic level mechanisms of graphene healing by methane-based plasma radicals | Type | A1 Journal article | ||
| Year | 2023 | Publication | FlatChem | Abbreviated Journal | FlatChem |
| Volume | 39 | Issue | Pages | 100506 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Language | Wos | 000990342500001 | Publication Date | 2023-04-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN |
2452-2627 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.2 | Times cited | Open Access | OpenAccess | |
| Notes | U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially provided by the HPC core facility CalcUA of the Universiteit Antwerpen and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 6.2; 2023 IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:197442 | Serial | 8813 | ||
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| Author | Cui, Z.; Hao, Y.; Jafarzadeh, A.; Li, S.; Bogaerts, A.; Li, L. | ||||
| Title | The adsorption and decomposition of SF6 over defective and hydroxylated MgO surfaces: A DFT study | Type | A1 Journal article | ||
| Year | 2023 | Publication | Surfaces and interfaces | Abbreviated Journal | |
| Volume | 36 | Issue | Pages | 102602 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma degradation is one of the most effective methods for the abatement of greenhouse gas sulfur hexafluoride (SF6). To evaluate the potential of MgO as a catalyst in plasma degradation, we investigate the catalytic properties of MgO on SF6 adsorption and activation by density functional theory (DFT) where the O-defective and hydroxylated surfaces are considered as two typical plasma-generated surfaces. Our results show that perfect MgO (001) and (111) surfaces cannot interact with SF6 and only physical adsorption happens. In case of Odefective MgO surfaces, the O vacancy is the most stable adsorption site. SF6 undergoes a decomposition to SF5 and F over the O-defective MgO (001) surface and undergoes an elongation of the bottom S-F bond over the Odefective (111) surface. Besides, SF6 shows a physically adsorption at the stepsite of the MgO (001) surface, accompanied by small changes in its bond angle and length. Furthermore, SF6 is found to be physically and chemically adsorbed over 0.5 and 1.0 ML (monolayer) H-covered O-terminated MgO (111) surfaces, respectively. The SF6 molecule undergoes a self-decomposition on the 1.0 ML hydroxylated surface via a surface bonding process. This study shows that defective and hydroxylated MgO surfaces have the surface capacities for SF6 activation, which shows that MgO has potential as packing material in SF6 waste treatment in packed-bed plasmas. |
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| Language | Wos | 000916285000001 | Publication Date | 2022-12-24 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN |
2468-0230 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.2 | Times cited | Open Access | OpenAccess | |
| Notes | National Natural Science Foundation of China, 52207155 ; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering; | Approved | Most recent IF: 6.2; 2023 IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:194364 | Serial | 7244 | ||
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| Author | Vladimirova, N.V.; Frolov, A.S.; Sanchez-Barriga, J.; Clark, O.J.; Matsui, F.; Usachov, D.Y.; Muntwiler, M.; Callaert, C.; Hadermann, J.; Neudachina, V.S.; Tamm, M.E.; Yashina, L.V. | ||||
| Title | Occupancy of lattice positions probed by X-ray photoelectron diffraction : a case study of tetradymite topological insulators | Type | A1 Journal article | ||
| Year | 2023 | Publication | Surfaces and interfaces | Abbreviated Journal | |
| Volume | 36 | Issue | Pages | 102516-10 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Occupancy of different structural positions in a crystal lattice often seems to play a key role in material prop-erties. Several experimental techniques have been developed to uncover this issue, all of them being mostly bulk sensitive. However, many materials including topological insulators (TIs), which are among the most intriguing modern materials, are intended to be used in devices as thin films, for which the sublattice occupancy may differ from the bulk. One of the possible approaches to occupancy analysis is X-ray Photoelectron Diffraction (XPD), a structural method in surface science with chemical sensitivity. We applied this method in a case study of Sb2(Te1-xSex)3 mixed crystals, which belong to prototypical TIs. We used high-angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) as a reference method to verify our analysis. We revealed that the XPD data for vacuum cleaved bulk crystals are in excellent agreement with the reference ones. Also, we demonstrate that the anion occupancy near a naturally formed surface can be rather different from that of the bulk. The present results are relevant for a wide range of compositions where the system remains a topological phase, as we ultimately show by probing the transiently occupied topological surface state above the Fermi level by ultrafast photoemission. | ||||
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| Language | Wos | 000901694900001 | Publication Date | 2022-11-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2468-0230 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.2 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.2; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:193502 | Serial | 7327 | ||
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| Author | Vlasov, E.; Denisov, N.; Verbeeck, J. | ||||
| Title | Low-cost electron detector for scanning electron microscope | Type | A1 Journal article | ||
| Year | 2023 | Publication | HardwareX | Abbreviated Journal | HardwareX |
| Volume | 14 | Issue | Pages | e00413 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Electron microscopy is an indispensable tool for the characterization of (nano) materials. Electron microscopes are typically very expensive and their internal operation is often shielded from the user. This situation can provide fast and high quality results for researchers focusing on e.g. materials science if they have access to the relevant instruments. For researchers focusing on technique development, wishing to test novel setups, however, the high entry price can lead to risk aversion and deter researchers from innovating electron microscopy technology further. The closed attitude of commercial entities about how exactly the different parts of electron microscopes work, makes it even harder for newcomers in this field. Here we propose an affordable, easy-to-build electron detector for use in a scanning electron microscope (SEM). The aim of this project is to shed light on the functioning of such detectors as well as show that even a very modest design can lead to acceptable performance while providing high flexibility for experimentation and customization. | ||||
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| Language | Wos | 001042486000001 | Publication Date | 2023-03-10 | |
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| ISSN |
2468-0672 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access | OpenAccess | |
| Notes | The authors acknowledge the financial support of the Research Foundation Flanders (FWO, Belgium) project SBO [Grant No. S000121N]. JV acknowledges funding from the HORIZON-INFRA-2022-TECH-01-01 project IMPRESS [Grant No. 101094299]. | Approved | Most recent IF: NA | ||
| Call Number | EMAT @ emat @c:irua:195886 | Serial | 7252 | ||
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| Author | Claes, J.; Partoens, B.; Lamoen, D. | ||||
| Title | Decoupled DFT-1/2 method for defect excitation energies | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Physical Review B | Abbreviated Journal | Phys. Rev. B |
| Volume | 108 | Issue | 12 | Pages | 125306 |
| Keywords | A1 Journal Article; Condensed Matter Theory (CMT) ; | ||||
| Abstract | The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects. | ||||
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| Language | Wos | 001089302800003 | Publication Date | 2023-09-25 | |
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| ISSN |
2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:201287 | Serial | 8976 | ||
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| Author | Cadorim, L.R.; de Toledo, L.V.; Ortiz, W.A.; Berger, J.; Sardella, E. | ||||
| Title | Closed vortex state in three-dimensional mesoscopic superconducting films under an applied transport current | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 107 | Issue | 9 | Pages | 094515-94518 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | By using the full 3D generalized time-dependent Ginzbug-Landau equation, we study a long superconducting film of finite width and thickness under an applied transport current. We show that, for sufficiently large thickness, the vortices and the antivortices become curved before they annihilate each other. As they approach the center of the sample, their ends combine, producing a single closed vortex. We also determine the critical values of the thickness for which the closed vortex sets in for different values of the Ginzburg-Ladau parameter. Finally, we propose a model of how to detect a closed vortex experimentally. | ||||
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| Language | Wos | 000957055800002 | Publication Date | 2023-03-20 | |
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| 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 | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:196079 | Serial | 7673 | ||
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| Author | Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. | ||||
| Title | High Chern number in strained thin films of dilute magnetic topological insulators | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 107 | Issue | 19 | Pages | 195119-6 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The quantum anomalous Hall effect was first observed experimentally by doping the Bi2Se3 materials family with chromium, where 5% doping induces an exchange field of around 0.1 eV. In ultrathin films, a topological phase transition from a normal insulator to a Chern insulator can be induced with an exchange field proportional to the hybridization gap. Subsequent transitions to states with higher Chern numbers require an exchange field larger than the (bulk) band gap, but are prohibited in practice by the detrimental effects of higher doping levels. Here, we show that threshold doping for these phase transitions in thin films is controllable by strain. As a consequence, higher Chern states can be reached with experimentally feasible doping, sufficiently dilute for the topological insulator to remain structurally stable. Such a facilitated realization of higher Chern insulators opens prospects for multichannel quantum computing, higher-capacity circuit interconnects, and energy-efficient electronic devices at elevated temperatures. | ||||
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| Language | Wos | 000995111000003 | Publication Date | 2023-05-11 | |
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| ISSN |
2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:197295 | Serial | 8820 | ||
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| Author | Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M. | ||||
| Title | Multiband flattening and linear Dirac band structure in graphene with impurities | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 107 | Issue | 7 | Pages | 075401-75408 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect. | ||||
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| Language | Wos | 000994364500006 | Publication Date | 2023-02-02 | |
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| ISSN |
2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:197431 | Serial | 8822 | ||
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| Author | Zuniga-Puelles, E.; Levytskyi, V.; Özden, A.; Guerel, T.; Bulut, N.; Himcinschi, C.; Sevik, C.; Kortus, J.; Gumeniuk, R. | ||||
| Title | Thermoelectric properties and scattering mechanisms in natural PbS | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 107 | Issue | 19 | Pages | 195203-195215 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | X-ray diffraction and energy dispersive x-ray spectroscopic analyses showed a natural galena (PbS) crystal from Freiberg in Saxony (Germany) to be a single phase specimen [rock salt (NaCl) structure type, space group Fm3m, a = 5.932(1) angstrom] with stoichiometric composition and an enhanced dislocation density (8 approximate to 1011 cm-2). The latter parameter leads to an increase of the electrical resistivity in the high-temperature regime, as well as to the appearance of phonon resonance with a characteristic frequency coPR = 3.8(1) THz. Being in the same range (i.e., 3-5.5 THz) with the sulfur optical modes of highest group velocities, it results in a drastic reduction (by similar to 75%) of thermal conductivity (K) at lower temperatures (i.e., < 100 K), as well as in the appearance of a characteristic minimum in K at T approximate to 30 K. Furthermore, the studied galena is characterized by phonon-drag behavior and by temperature dependent switch of the charge carrier scattering mechanism regime (i.e., scattering on dislocations for T < 100 K, on acoustic phonons for 100 K < T < 170 K and on both acoustic and optical phonons for 170 K < T < 300 K). The combined theoretical calculation and optical spectroscopic study confirm this mineral to be a direct gap degenerate semiconductor. The possible origins of the second-order Raman spectrum are discussed. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001009980400008 | Publication Date | 2023-05-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:197808 | Serial | 8943 | ||
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| Author | Linard, F.J.A.; Moura, V.N.; Covaci, L.; Milošević, M.V.; Chaves, A. | ||||
| Title | Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 107 | Issue | 16 | Pages | 165306-165309 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000974675700006 | Publication Date | 2023-04-14 | |
| 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 | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:196709 | Serial | 8954 | ||
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| Author | Bekaert, J. | ||||
| Title | Phonon-mediated superconductivity in ternary silicides X₄ CoSi (X = Nb, Ta) | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 108 | Issue | 13 | Pages | 134504-134507 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The superconducting properties of two recently synthesized ternary silicides with unit formula X<sub>4</sub>CoSi (X = Nb, Ta) are investigated through ab initio calculations combined with Eliashberg theory. Interestingly, their crystal structure comprises interlocking honeycomb networks of Nb/Ta atoms. Nb<sub>4</sub>CoSi is found to harbor better conditions for phonon-mediated superconductivity, as it possesses a higher density of states at the Fermi level, fostering stronger electron-phonon coupling. The superconducting critical temperatures (T<sub>c</sub>) follow the same trend, with Nb<sub>4</sub>CoSi having a twice higher value than Ta<sub>4</sub>CoSi. Furthermore, the calculated T<sub>c</sub> values (5.9 K vs 3.1 K) agree excellently with the experimentally obtained ones, establishing superconductivity in this new materials class as mediated by the electron-phonon coupling. Furthermore, my calculations show that the superconducting properties of these compounds do not simply correlate with the parameters of their honeycomb networks, contrary to proposals raised in the literature. Rather, their complete fermiology and phonon spectrum should be taken into account in order to explain their respective superconducting properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001140080300003 | Publication Date | 2023-10-17 | |
| 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 | |
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:201445 | Serial | 9071 | ||
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| Author | Santos-Castro, G.; Pandey, T.; Bruno, C.H.V.; Santos Caetano, E.W.; Milošević, M.V.; Chaves, A.; Freire, V.N. | ||||
| Title | Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 108 | Issue | 3 | Pages | 035302-35310 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Structural and electronic properties of silicon and germanium monolayers with two different diamondoid crystal structures are detailed ab initio. Our results show that, despite Si and Ge being well-known indirect gap semiconductors in their bulk form, their adamantane and diamantane monolayers can exhibit optically active direct gap in the visible frequency range, with highly anisotropic effective masses, depending on the monolayer crystal structure. Moreover, we reveal that gaps in these materials are highly tunable with applied strain. These stable monolayer forms of Si and Ge are therefore expected to help bridging the gap between the fast growing area of opto-electronics in two-dimensional materials and the established silicon-based technologies. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001074455300012 | Publication Date | 2023-07-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:200348 | Serial | 9089 | ||
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| Author | Lima, I.L.C.; Milošević, M.V.; Peeters, F.M.; Chaves, A. | ||||
| Title | Tuning of exciton type by environmental screening | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 108 | Issue | 11 | Pages | 115303-115308 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We theoretically investigate the binding energy and electron-hole (e-h) overlap of excitonic states confined at the interface between two-dimensional materials with type-II band alignment, i.e., with lowest conduction and highest valence band edges placed in different materials, arranged in a side-by-side planar heterostructure. We propose a variational procedure within the effective mass approximation to calculate the exciton ground state and apply our model to a monolayer MoS2/WS2 heterostructure. The role of nonabrupt interfaces between the materials is accounted for in our model by assuming a WxMo1-xS2 alloy around the interfacial region. Our results demonstrate that (i) interface-bound excitons are energetically favorable only for small interface thickness and/or for systems under high dielectric screening by the materials surrounding the monolayer, and that (ii) the interface exciton binding energy and its e-h overlap are controllable by the interface width and dielectric environment. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001077758300002 | Publication Date | 2023-09-08 | |
| 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 | |
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | |||
| Call Number | UA @ admin @ c:irua:200356 | Serial | 9110 | ||
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| Author | Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. | ||||
| Title | Cation-controlled permeation of charged polymers through nanocapillaries | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review E | Abbreviated Journal | Phys Rev E |
| Volume | 107 | Issue | 3 | Pages | 034501-34510 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000955986000006 | Publication Date | 2023-03-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2470-0053 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.4; 2023 IF: 2.366 | |||
| Call Number | UA @ admin @ c:irua:196089 | Serial | 7586 | ||
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| Author | Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A. | ||||
| Title | Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Omega | Abbreviated Journal | |
| Volume | 8 | Issue | 30 | Pages | 27519-27533 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties. | ||||
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| Language | Wos | 001031269000001 | Publication Date | 2023-07-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2470-1343 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.1; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:198313 | Serial | 9011 | ||
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| Author | Soenen, M.; Bacaksiz, C.; Menezes, R.M.; Milošević, M.V. | ||||
| Title | Stacking-dependent topological magnons in bilayer CrI₃ | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review materials | Abbreviated Journal | |
| Volume | 7 | Issue | 2 | Pages | 024421-10 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Motivated by the potential of atomically thin magnets towards achieving tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI3. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological band gap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI3 as a topological magnon insulator. We further reveal that both the size and the topology of the band gap in a CrI3 bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000943169600001 | Publication Date | 2023-02-28 | |
| 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 | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.4; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:195179 | Serial | 7338 | ||
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| Author | Samal, D.; Gauquelin, N.; Takamura, Y.; Lobato, I.; Arenholz, E.; Van Aert, S.; Huijben, M.; Zhong, Z.; Verbeeck, J.; Van Tendeloo, G.; Koster, G. | ||||
| Title | Unusual structural rearrangement and superconductivity in infinite layer cuprate superlattices | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review materials | Abbreviated Journal | |
| Volume | 7 | Issue | 5 | Pages | 054803 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001041792100007 | Publication Date | 2023-05-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2475-9953 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.4 | Times cited | Open Access | OpenAccess | |
| Notes | Air Force Office of Scientific Research; European Office of Aerospace Research and Development, FA8655-10-1-3077 ; Office of Science, DE-AC02-05CH11231 ; National Science Foundation, DMR-1745450 ; Seventh Framework Programme, 278510 ; Bijzonder Onderzoeksfonds UGent; | Approved | Most recent IF: 3.4; 2023 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:196973 | Serial | 8790 | ||
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| Author | Saniz, R.; Baldinozzi, G.; Arts, I.; Lamoen, D.; Leinders, G.; Verwerft, M. | ||||
| Title | Charge order, frustration relief, and spin-orbit coupling in U3O8 | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review materials | Abbreviated Journal | |
| Volume | 7 | Issue | 5 | Pages | 054410 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Research efforts on the description of the low-temperature magnetic order and electronic properties of U3O8 have been inconclusive so far. Reinterpreting neutron scattering results, we use group representation theory to show that the ground state presents collinear out-of-plane magnetic moments, with antiferromagnetic coupling both in-layer and between layers. Charge order relieves the initial geometric frustration, generating a slightly distorted honeycomb sublattice with Néel-type order. The precise knowledge of the characteristics of this magnetic ground state is then used to explain the fine features of the band gap. In this system, spin-orbit coupling (SOC) is of critical importance, as it strongly affects the electronic structure, narrowing the gap by ∼38%, compared to calculations neglecting SOC. The predicted electronic structure actually explains the salient features of recent optical absorption measurements, further demonstrating the excellent agreement between the calculated ground state properties and experiment. | ||||
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| Language | Wos | 001041429800007 | Publication Date | 2023-05-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2475-9953 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.4 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD Spent Fuel CORrosion MODeling).Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Universiteit Antwerpen; Vlaamse regering; | Approved | Most recent IF: 3.4; 2023 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:197043 | Serial | 8796 | ||
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| Author | Soenen, M.; Milošević, M.V. | ||||
| Title | Tunable magnon topology in monolayer CrI₃ under external stimuli | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review materials | Abbreviated Journal | |
| Volume | 7 | Issue | 8 | Pages | 084402-84409 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices. | ||||
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| Language | Wos | 001052941600003 | Publication Date | 2023-08-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2475-9953 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.4 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.4; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:199201 | Serial | 8947 | ||
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| Author | Wang, Y.; Yuan, Y.; Liao, X.; Van Tendeloo, G.; Zhao, Y.; Sun, C. | ||||
| Title | Chip-based in situ TEM investigation of structural thermal instability in aged layered cathode | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nanoscale Advances | Abbreviated Journal | |
| Volume | 5 | Issue | 16 | Pages | 4182-4190 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Thermally induced oxygen release is an intrinsic structural instability in layered cathodes, which causes thermal runaway issues and becomes increasingly critical with the continuous improvement in energy density. Furthermore, thermal runaway events always occur in electrochemically aged cathodes, where the coupling of the thermal and electrochemical effect remains elusive. Herein, we report the anomalous segregation of cobalt metal in an aged LiCoO2 cathode, which is attributed to the local exposure of the high-energy (100) surface of LiCoO2 and weak interface Co-O dangling bonds significantly promoting the diffusion of Co. The presence of the LCO-Co interface severely aggregated the oxygen release in the form of dramatic Co growth. A unique particle-to-particle oxygen release pathway was also found, starting from the isolated high reduction areas induced by the cycling heterogeneity. This study provides atomistic insight into the robust coupling between the intrinsic structural instability and electrochemical cycling. | ||||
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| Language | Wos | 001030149900001 | Publication Date | 2023-07-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2516-0230 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 4.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.7; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:198281 | Serial | 8841 | ||
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| Author | Yang, S.; An, H.; Arnouts, S.; Wang, H.; Yu, X.; de Ruiter, J.; Bals, S.; Altantzis, T.; Weckhuysen, B.M.; van der Stam, W. | ||||
| Title | Halide-guided active site exposure in bismuth electrocatalysts for selective CO₂ conversion into formic acid | Type | A1 Journal article | ||
| Year | 2023 | Publication | Nature Catalysis | Abbreviated Journal | |
| Volume | 6 | Issue | 9 | Pages | 796-806 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
| Abstract | It remains a challenge to identify the active sites of bismuth catalysts in the electrochemical CO2 reduction reaction. Here we show through in situ characterization that the activation of bismuth oxyhalide electrocatalysts to metallic bismuth is guided by the halides. In situ X-ray diffraction results show that bromide promotes the selective exposure of planar bismuth surfaces, whereas chloride and iodide result in more disordered active sites. Furthermore, we find that bromide-activated bismuth catalysts outperform the chloride and iodide counterparts, achieving high current density (>100 mA cm(-2)) and formic acid selectivity (>90%), suggesting that planar bismuth surfaces are more active for the electrochemical CO2 reduction reaction. In addition, in situ X-ray absorption spectroscopy measurements reveal that the reconstruction proceeds rapidly in chloride-activated bismuth and gradually when bromide is present, facilitating the formation of ordered planar surfaces. These findings show the pivotal role of halogens on selective facet exposure in activated bismuth-based electrocatalysts during the electrochemical CO2 reduction reaction. | ||||
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| Language | Wos | 001050367400001 | Publication Date | 2023-08-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2520-1158 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 37.8 | Times cited | 13 | Open Access | OpenAccess |
| Notes | B.M.W. acknowledges support from the Strategic UU-TU/e Alliance project 'Joint Centre for Chemergy Research' as well as from the Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO gravitation programme funded by the Ministry of Education, Culture and Science of the government of the Netherlands. S.B. acknowledges support from the European Research Council (ERC Consolidator Grant #815128 REALNANO). S.A. and T.A. acknowledge funding from the University of Antwerp Research fund (BOF). We also thank J. Wijten, J. Janssens and T. Prins (all from the Inorganic Chemistry and Catalysis group, Utrecht University) for helpful technical support. S. Deelen (Faculty of Science, Utrecht University) and L. Wu (Inorganic Chemistry and Catalysis group, Utrecht University) are acknowledged for the design of the in situ XRD cell. We also acknowledge B. Detlefs, P. Glatzel and V. Paidi (ESRF) for the support during the HERFD-XANES measurements on the ID26 beamline of the ESRF. | Approved | Most recent IF: 37.8; 2023 IF: NA | ||
| Call Number | UA @ admin @ c:irua:199190 | Serial | 8877 | ||
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| Author | Yu, CP.; Vega Ibañez, F.; Béché, A.; Verbeeck, J. | ||||
| Title | Quantum wavefront shaping with a 48-element programmable phase plate for electrons | Type | A1 Journal Article | ||
| Year | 2023 | Publication | SciPost Physics | Abbreviated Journal | SciPost Phys. |
| Volume | 15 | Issue | Pages | 223 | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) | ||||
| Abstract | We present a 48-element programmable phase plate for coherent electron waves produced by a combination of photolithography and focused ion beam. This brings the highly successful concept of wavefront shaping from light optics into the realm of electron optics and provides an important new degree of freedom to prepare electron quantum states. The phase plate chip is mounted on an aperture rod placed in the C2 plane of a transmission electron microscope operating in the 100-300 kV range. The phase plate's behavior is characterized by a Gerchberg-Saxton algorithm, showing a phase sensitivity of 0.075 rad/mV at 300 kV, with a phase resolution of approximately 3x10e−3π. In addition, we provide a brief overview of possible use cases and support it with both simulated and experimental results. | ||||
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| Publisher | SciPost | Place of Publication | Editor | ||
| Language | English | Wos | 001116838500002 | Publication Date | 2023-12-04 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
2542-4653 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.5 | Times cited | 1 | Open Access | |
| Notes | This project is the result of a long-term effort involving many differ- ent sources of funding: JV acknowledges funding from an ERC proof of concept project DLV- 789598 ADAPTEM, as well as a University IOF proof of concept project towards launching the AdaptEM spin-off and the eBEAM project, supported by the European Union’s Horizon 2020 research and innovation program FETPROACT-EIC-07-2020: emerging paradigms and com- munities. This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3 and via The IMPRESS project from the HORIZON EUROPE framework program for research and innovation under grant agreement n. 101094299. FV, JV, and AB acknowledge funding from G042820N ‘Explor- ing adaptive optics in transmission electron microscopy.’ CPY acknowledges funding from a TOP-BOF project from the University of Antwerp. | Approved | Most recent IF: 5.5; 2023 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:202037 | Serial | 8984 | ||
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| Author | Li, H.; Pandey, T.; Jiang, Y.; Gu, X.; Lindsay, L.; Koh, Y.K. | ||||
| Title | Origins of heat transport anisotropy in MoTe₂ and other bulk van der Waals materials | Type | A1 Journal article | ||
| Year | 2023 | Publication | Materials Today Physics | Abbreviated Journal | |
| Volume | 37 | Issue | Pages | 101196-101198 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Knowledge of how heat flows anisotropically in van der Waals (vdW) materials is crucial for thermal management of emerging 2D materials devices and design of novel anisotropic thermoelectric materials. Despite the importance, anisotropic heat transport in vdW materials is yet to be systematically studied and is often presumably attributed to anisotropic speeds of sound in vdW materials due to soft interlayer bonding relative to covalent in-plane networks of atoms. In this work, we investigate the origins of the anisotropic heat transport in vdW materials, through time-domain thermoreflectance (TDTR) measurements and first-principles calculations of anisotropic thermal conductivity of three different phases of MoTe2. MoTe2 is ideal for the study due to its weak anisotropy in the speeds of sound. We find that even when the speeds of sound are roughly isotropic, the measured thermal conductivity of MoTe2 along the c-axis is 5-8 times lower than that along the in-plane axes. We derive meaningful characteristic heat capacity, phonon group velocity, and relaxation times from our first principles calculations for selected vdW materials (MoTe2, BP, h-BN, and MoS2), to assess the contributions of these factors to the anisotropic heat transport. Interestingly, we find that the main contributor to the heat transport anisotropy in vdW materials is anisotropy in heat capacity of the dominant heat-carrying phonon modes in different directions, which originates from anisotropic optical phonon dispersion and disparity in the frequency of heat-carrying phonons in different directions. The discrepancy in frequency of the heat-carrying phonons also leads to similar to 2 times larger average relaxation times in the cross-plane direction, and partially explains the apparent dependence of the anisotropic heat transport on the anisotropic speeds of sound. This work provides insight into understanding of the anisotropic heat transport in vdW materials. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001093005700001 | Publication Date | 2023-08-09 | |
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| ISSN |
2542-5293 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 11.5 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 11.5; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:201295 | Serial | 9070 | ||
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| Author | Yedukondalu, N.; Pandey, T.; Roshan, S.C.R. | ||||
| Title | Effect of hydrostatic pressure on lone pair activity and phonon transport in Bi₂O₂S | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS applied energy materials | Abbreviated Journal | |
| Volume | 6 | Issue | 4 | Pages | 2401-2411 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Dibismuth dioxychalcogenides, Bi2O2Ch (Ch = S, Se, Te), are a promising class of materials for next-generation electronics and thermoelectrics due to their ultrahigh carrier mobility and excellent air stability. An interesting member of this family is Bi2O2S, which has a stereochemically active 6s2 lone pair of Bi3+ cations, heterogeneous bonding, and a high mass contrast between its constituent elements. In the present study, we have used first-principles calculations in combination with Boltzmann transport theory to systematically investigate the effect of hydrostatic pressure on lattice dynamics and phonon transport properties of Bi2O2S. We found that the ambient Pnmn phase has a low average lattice thermal conductivity (kappa l) of 1.71 W/(m K) at 300 K. We also predicted that Bi2O2S undergoes a structural phase transition from a low-symmetry (Pnmn) to a high-symmetry (I4/mmm) structure at around 4 GPa due to centering of Bi3+ cations with pressure. Upon compression, the lone pair activity of Bi3+ cations is suppressed, which increases kappa l by almost 3 times to 4.92 W/ (m K) at 5 GPa for the I4/mmm phase. The computed phonon lifetimes and Gru''neisen parameters show that anharmonicity decreases with increasing pressure due to further suppression of the lone pair activity and strengthening of intra-and intermolecular interactions, leading to an average room-temperature kappa l of 12.82 W/(m K) at 20 GPa. Overall, this study provides a comprehensive understanding of the effect of hydrostatic pressure on the stereochemical activity of the lone pair of Bi3+ cations and its implications on the phonon transport properties of Bi2O2S. | ||||
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| Language | Wos | 000929103700001 | Publication Date | 2023-02-08 | |
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| ISSN |
2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.4; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:195245 | Serial | 7300 | ||
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