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Author |
Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A. |
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Title |
Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Science Advances |
Abbreviated Journal |
Sci. Adv. |
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| |
Volume |
3 |
Issue |
8 |
Pages |
e1700971 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Reduction-oxidation (redox) reactions are the key processes that underlie the batteries powering smartphones, laptops, and electric cars. A redox process involves transfer of electrons between two species. For example, in a lithium-ion battery, current is generated when conduction electrons from the lithium anode are transferred to the redox orbitals of the cathode material. The ability to visualize or image the redox orbitals and how these orbitals evolve under lithiation and delithiation processes is thus of great fundamental and practical interest for understanding the workings of battery materials. We show that inelastic scattering spectroscopy using high-energy x-ray photons (Compton scattering) can yield faithful momentum space images of the redox orbitals by considering lithium iron phosphate (LiFePO4 or LFP) as an exemplar cathode battery material. Our analysis reveals a new link between voltage and the localization of transition metal 3d orbitals and provides insight into the puzzling mechanism of potential shift and how it is connected to the modification of the bond between the transition metal and oxygen atoms. Our study thus opens a novel spectroscopic pathway for improving the performance of battery materials. |
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Wos |
000411589900055 |
Publication Date |
2017-08-24 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
2375-2548 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
9 |
Open Access |
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Notes |
The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (grant no. DE-FG02-07ER46352) and benefited from the Northeastern University’s Advanced Scientific Computation Center and the National Energy Research Scientific Computing Center supercomputing center through DOE grant no. DEAC02-05CH11231. The work at Gunma University, Japan Synchrotron Radiation Research Institute (JASRI), and Kyoto University was supported by the Japan Science and Technology Agency. K.S. was supported by Grant-in-Aid for Young Scientists (B) from MEXT KAKENHI under grant nos. 24750065 and 15K17873. The Compton scattering experiments were performed with the approval of JASRI (proposal no. 2014A1289). V.C. was supported by the FWO-Vlaanderen through project no. G. 1161 0224.14N. |
Approved |
Most recent IF: NA |
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Call Number |
CMT @ cmt @c:irua:145034 |
Serial |
4637 |
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Author |
Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Vinokur, V.M.; Aguiar, J.A.; Peeters, F.M. |
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Title |
Superconductivity between standard types: Multiband versus single-band materials |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
93 |
Issue |
93 |
Pages |
174503 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Wos |
000375527500001 |
Publication Date |
2016-05-06 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
37 |
Open Access |
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Notes |
Conselho Nacional de Desenvolvimento Científico e Tecnológico, 307552/2012-8 141911/2012-3 ; Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco, APQ-0589-1.05/08 ; U.S. Department of Energy; |
Approved |
Most recent IF: 3.836 |
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Call Number |
CMT @ cmt @ c:irua:141732 |
Serial |
4480 |
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Author |
Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. |
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Title |
A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
40 |
Pages |
27866-27877 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A combined experimental and first-principles study is performed to study the origin of conductivity in
ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a
solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR)
and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial
positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide
evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight
shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been
discussed in the literature to date. However, our first-principles calculations show that such a complex is
indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also
address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly
also form Zn clusters, leading to the observed increased conductivity. |
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Wos |
000413290500073 |
Publication Date |
2017-10-09 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
26 |
Open Access |
OpenAccess |
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Notes |
We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). |
Approved |
Most recent IF: 4.123 |
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Call Number |
EMAT @ emat @c:irua:146878 |
Serial |
4760 |
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| Permanent link to this record |
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Author |
Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P. |
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Title |
Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
121 |
Issue |
121 |
Pages |
26275-26286 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
Anatase nanosheets with exposed {001} facets
have gained increasing interest for photocatalytic applications. To
fully understand the structure-to-activity relation, combined
experimental and computational methods have been exploited.
Anatase nanosheets were prepared under hydrothermal conditions
in the presence of fluorine ions. High resolution scanning
transmission electron microscopy was used to fully characterize
the synthesized material, confirming the TiO2 nanosheet
morphology. Moreover, the surface structure and composition
of a single nanosheet could be determined by annular bright-field
scanning transmission electron microscopy (ABF-STEM) and
STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic
dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed
{001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the
mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic
resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+
species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species.
Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective
mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus
the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we
performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the
{001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates
another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms
near the surface, show only a low photocatalytic activity. |
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Wos |
000417228500017 |
Publication Date |
2017-11-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; |
Approved |
Most recent IF: 4.536 |
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Call Number |
EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 |
Serial |
4771 |
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Author |
Leliaert, J.; Mulkers, J.; De Clercq, J.; Coene, A.; Dvornik, M.; Van Waeyenberge, B. |
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Title |
Adaptively time stepping the stochastic Landau-Lifshitz-Gilbert equation at nonzero temperature: Implementation and validation in MuMax3 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
AIP advances |
Abbreviated Journal |
Aip Adv |
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Volume |
7 |
Issue |
12 |
Pages |
125010 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Thermal fluctuations play an increasingly important role in micromagnetic research relevant for various biomedical and other technological applications. Until now, it was deemed necessary to use a time stepping algorithm with a fixed time step in order to perform micromagnetic simulations at nonzero temperatures. However, Berkov and Gorn have shown in [D. Berkov and N. Gorn, J. Phys.: Condens. Matter,14, L281, 2002] that the drift term which generally appears when solving stochastic differential equations can only influence the length of the magnetization. This quantity is however fixed in the case of the stochastic Landau-Lifshitz-Gilbert equation. In this paper, we exploit this fact to straightforwardly extend existing high order solvers with an adaptive time stepping algorithm. We implemented the presented methods in the freely available GPU-accelerated micromagnetic software package MuMax3 and used it to extensively validate the presented methods. Next to the advantage of having control over the error tolerance, we report a twenty fold speedup without a loss of accuracy, when using the presented methods as compared to the hereto best practice of using Heun’s solver with a small fixed time step. |
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Wos |
000418492500010 |
Publication Date |
2017-12-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2158-3226 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.568 |
Times cited |
13 |
Open Access |
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Notes |
This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vlaanderen) through Project No. G098917N and a postdoctoral fellowship (A.C.). J. L. is supported by the Ghent University Special Research Fund (BOF postdoctoral fellowship). We gratefully acknowl- edge the support of NVIDIA Corporation with the donation of the Titan Xp GPU used for this research. |
Approved |
Most recent IF: 1.568 |
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Call Number |
CMT @ cmt @c:irua:147860 |
Serial |
4799 |
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Author |
Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V. |
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Title |
Tunable Snell's law for spin waves in heterochiral magnetic films |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
10 |
Pages |
104422 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Thin ferromagnetic films with an interfacially induced DMI exhibit nontrivial asymmetric dispersion relations that lead to unique and useful magnonic properties. Here we derive an analytical expression for the magnon propagation angle within the micromagnetic framework and show how the dispersion relation can be approximated with a comprehensible geometrical interpretation in the k space of the propagation of spin waves. We further explore the refraction of spin waves at DMI interfaces in heterochiral magnetic films, after deriving a generalized Snell's law tunable by an in-plane magnetic field, that yields analytical expressions for critical incident angles. The found asymmetric Brewster angles at interfaces of regions with different DMI strengths, adjustable by magnetic field, support the conclusion that heterochiral ferromagnetic structures are an ideal platform for versatile spin-wave guides. |
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Wos |
000428238600006 |
Publication Date |
2018-03-26 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
20 |
Open Access |
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Notes |
This work was supported by the Research Foundation- Flanders (FWO-Vlaanderen) through Project No. G098917N. |
Approved |
Most recent IF: 3.836 |
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Call Number |
CMT @ cmt @c:irua:150118UA @ admin @ c:irua:150118 |
Serial |
4915 |
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Author |
Cavalcante, L.S.R.; Chaves, A.; Van Duppen, B.; Peeters, F.M.; Reichman, D.R. |
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Title |
Electrostatics of electron-hole interactions in van der Waals heterostructures |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
12 |
Pages |
125427 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed. |
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Wos |
000427983700007 |
Publication Date |
2018-03-21 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
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Notes |
Discussions with A. Chernikov and A. Raja are gratefully acknowledged. This work has been financially supported by CNPq, through the PRONEX/FUNCAP, PQ, and Science Without Borders programs, and the FWO-CNPq bilateral program between Brazil and Flanders. B.V.D. acknowledges support from the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. D.R.R. was supported by NSF CHE-1464802. |
Approved |
Most recent IF: 3.836 |
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Call Number |
CMT @ cmt @c:irua:150835UA @ admin @ c:irua:150835 |
Serial |
4953 |
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Author |
Shi, W.; Callewaert, V.; Barbiellini, B.; Saniz, R.; Butterling, M.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R. W.; Brück, E.; Partoens, B.; Bansil, A.; Eijt, S.W. H. |
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Title |
Nature of the Positron State in CdSe Quantum Dots |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
121 |
Issue |
5 |
Pages |
057401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Previous studies have shown that positron-annihilation spectroscopy is a highly sensitive probe of the electronic structure and surface composition of ligand-capped semiconductor quantum dots (QDs) embedded in thin films. The nature of the associated positron state, however, whether the positron is confined inside the QDs or localized at their surfaces, has so far remained unresolved. Our positron-annihilation lifetime spectroscopy studies of CdSe QDs reveal the presence of a strong lifetime component in the narrow range of 358–371 ps, indicating abundant trapping and annihilation of positrons at the surfaces of the QDs. Furthermore, our ab initio calculations of the positron wave function and lifetime employing a recent formulation of the weighted density approximation demonstrate the presence of a positron surface state and predict positron lifetimes close to experimental values. Our study thus resolves the long-standing question regarding the nature of the positron state in semiconductor QDs and opens the way to extract quantitative information on surface composition and ligand-surface interactions of colloidal semiconductor QDs through highly sensitive positron-annihilation techniques. |
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Wos |
000440635300012 |
Publication Date |
2018-08-02 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0031-9007 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
6 |
Open Access |
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Notes |
The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W. S. We acknowledge financial support for this research from ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7th Framework Program, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at the University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. V. C. and R. S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. Computational resources and services used in this work were in part provided by 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 (EWI Department). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the National Energy Research Scientific Computing Center (NERSC) through DOE Grant No. DE-AC02-05CH11231, and support (functionals for modeling positron spectros- copies of layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. |
Approved |
Most recent IF: 8.462 |
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Call Number |
CMT @ cmt @c:irua:152999UA @ admin @ c:irua:152999 |
Serial |
5009 |
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Author |
Amini, M.N.; Altantzis, T.; Lobato, I.; Grzelczak, M.; Sánchez-Iglesias, A.; Van Aert, S.; Liz-Marzán, L.M.; Partoens, B.; Bals, S.; Neyts, E.C. |
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Title |
Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Particle and particle systems characterization |
Abbreviated Journal |
Part Part Syst Char |
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Volume |
35 |
Issue |
35 |
Pages |
1800051 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles. |
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Wos |
000441893400002 |
Publication Date |
2018-06-10 |
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| |
ISSN |
0934-0866 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.474 |
Times cited |
6 |
Open Access |
OpenAccess |
|
| |
Notes |
This work was supported by the European Research Council (grant 335078 COLOURATOM to S.B.). T.A., S.V.A. S.B. and E.C.N., acknowledge funding from the Research Foundation Flanders (FWO, Belgium), through project funding (G.0218.14N and G.0369.15N) and a postdoctoral grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). Mozhgan N. Amini and Thomas Altantzis contributed equally to this work. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara |
Approved |
Most recent IF: 4.474 |
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| |
Call Number |
EMAT @ emat @c:irua:152998UA @ admin @ c:irua:152998 |
Serial |
5010 |
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| Permanent link to this record |
| |
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| |
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Author |
Bercx, M.; Partoens, B.; Lamoen, D. |
|
| |
Title |
Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
99 |
Issue |
8 |
Pages |
085413 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as
well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well
as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by
Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we
present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use
first-principles density functional theory calculations to acquire the necessary input and introduce the concept of
electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance
on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain
yield spectra that match closely to the experimental results of Hagstrum. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000458367800010 |
Publication Date |
2019-02-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
| |
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:157174 |
Serial |
5154 |
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| Permanent link to this record |
| |
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| |
|
Author |
Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. |
|
| |
Title |
First-principles study of CO and OH adsorption on in-doped ZnO surfaces |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
| |
Volume |
132 |
Issue |
|
Pages |
172-181 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to
the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of
the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy
of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher
bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting
in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic
and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic
response upon adsorption of CO. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000472124700023 |
Publication Date |
2019-04-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0022-3697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.059 |
Times cited |
7 |
Open Access |
Not_Open_Access: Available from 26.04.2021
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| |
Notes |
FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; |
Approved |
Most recent IF: 2.059 |
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| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:159656 |
Serial |
5170 |
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| Permanent link to this record |
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Author |
Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. |
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| |
Title |
First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
MRS advances |
Abbreviated Journal |
MRS Adv. |
|
| |
Volume |
4 |
Issue |
14 |
Pages |
813-820 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000466846700004 |
Publication Date |
2019-02-21 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2059-8521 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
3 |
Open Access |
Not_Open_Access: Available from 22.02.2020
|
|
| |
Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:160121 |
Serial |
5179 |
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| Permanent link to this record |
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Author |
Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K. |
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| |
Title |
Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb2Sb2O7Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
|
| |
Volume |
32 |
Issue |
7 |
Pages |
2863-2873 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000526394000016 |
Publication Date |
2020-04-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.6 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
Universiteit Antwerpen; Belgian Federal Science Policy Office; |
Approved |
Most recent IF: 8.6; 2020 IF: 9.466 |
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| |
Call Number |
EMAT @ emat @c:irua:168819 |
Serial |
6363 |
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| Permanent link to this record |
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Author |
Andelkovic, M.; Milovanović, S.P.; Covaci, L.; Peeters, F.M. |
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Title |
Double moiré with a twist : supermoiré in encapsulated graphene |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
|
| |
Volume |
20 |
Issue |
2 |
Pages |
979 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
A periodic spatial modulation, as created by a moire pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with the top and bottom hBN layers experiences two interfering moire patterns, resulting in a so-called supermoire (SM). This leads to a lattice and electronic spectrum reconstruction. A geometrical construction of the nonrelaxed SM patterns allows us to indicate qualitatively the induced changes in the electronic properties and to locate the SM features in the density of states and in the conductivity. To emphasize the effect of lattice relaxation, we report band gaps at all Dirac-like points in the hole doped part of the reconstructed spectrum, which are expected to be enhanced when including interaction effects. Our result is able to distinguish effects due to lattice relaxation and due to the interfering SM and provides a clear picture on the origin of recently experimentally observed effects in such trilayer heterostuctures. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000514255400021 |
Publication Date |
2020-01-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.8 |
Times cited |
33 |
Open Access |
OpenAccess |
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Notes |
; This work was funded by FLAGERA project TRANS2DTMD and the Flemish Science Foundation (FWO-Vl) through a postdoc fellowship for S.P.M. The authors acknowledge useful discussions with W. Zihao and K. Novoselov. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:168685 |
Serial |
6490 |
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Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
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Title |
First-principles study of defects at Σ3 grain boundaries in CuGaSe2 |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Solid State Communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
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Issue |
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Pages |
114263 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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Abstract |
We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors. |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000652668500013 |
Publication Date |
2021-03-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0038-1098 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 1.554 |
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Call Number |
EMAT @ emat @c:irua:176544 |
Serial |
6703 |
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Author |
Petrović, A. p.; Raju, M.; Tee, X. y.; Louat, A.; Maggio-Aprile, I.; Menezes, R. m.; Wyszyński, M. j.; Duong, N. k.; Reznikov, M.; Renner, C.; Milošević, M.V.; Panagopoulos, C. |
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Title |
Skyrmion-(Anti)Vortex Coupling in a Chiral Magnet-Superconductor Heterostructure |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review Letters |
Abbreviated Journal |
Phys Rev Lett |
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| |
Volume |
126 |
Issue |
11 |
Pages |
117205 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report experimental coupling of chiral magnetism and superconductivity in [IrFeCoPt]/Nb heterostructures. The stray field of skyrmions with radius ~50nm is sufficient to nucleate antivortices in a 25nm Nb film, with unique signatures in the magnetization, critical current and flux dynamics, corroborated via simulations. We also detect a thermally-tunable Rashba-Edelstein exchange coupling in the isolated skyrmion phase. This realization of a strongly interacting skyrmion-(anti)vortex system opens a path towards controllable topological hybrid materials, unattainable to date. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000652825200011 |
Publication Date |
2021-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
20 |
Open Access |
OpenAccess |
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Notes |
National Research Foundation Singapore, NRFNRFI2015-04 ; Ministry of Education – Singapore, MOE2018-T3-1-002 ; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, 182652 ; Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; Flemish Government; European Cooperation in Science and Technology, CA16218 ; CalcUA Flemish Supercomputer Center; |
Approved |
Most recent IF: 8.462 |
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Call Number |
CMT @ cmt @c:irua:177505 |
Serial |
6754 |
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Author |
González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M. |
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Title |
Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
33 |
Issue |
14 |
Pages |
145803 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics. |
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Place of Publication |
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Language |
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Wos |
000626453600001 |
Publication Date |
2021-04-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.649 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.649 |
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Call Number |
CMT @ cmt @c:irua:177483 |
Serial |
6755 |
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Author |
Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V. |
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Title |
Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
103 |
Issue |
12 |
Pages |
125418 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000646179300003 |
Publication Date |
2021-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; |
Approved |
Most recent IF: 3.836 |
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Call Number |
CMT @ cmt @c:irua:177506 |
Serial |
6756 |
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| Permanent link to this record |
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Author |
Chaves, A.; Covaci, L.; Peeters, F.M.; Milošević, M.V. |
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Title |
Topologically protected moiré exciton at a twist-boundary in a van der Waals heterostructure |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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| |
Volume |
9 |
Issue |
2 |
Pages |
025012 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents. |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Wos |
000760518100001 |
Publication Date |
2022-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek; Conselho Nacional de Desenvolvimento Científico e Tecnológico, PQ ; |
Approved |
Most recent IF: 5.5 |
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Call Number |
CMT @ cmt @c:irua:187124 |
Serial |
7046 |
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| Permanent link to this record |
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Author |
Sevik, C.; Bekaert, J.; Petrov, M.; Milošević, M.V. |
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Title |
High-temperature multigap superconductivity in two-dimensional metal borides |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Physical review materials |
Abbreviated Journal |
Phys. Rev. Materials |
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| |
Volume |
6 |
Issue |
2 |
Pages |
024803 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Wos |
000766666300003 |
Publication Date |
2022-02-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
4 |
Open Access |
Not_Open_Access |
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Notes |
Universiteit Antwerpen; Türkiye Bilimsel ve Teknolojik Araştirma Kurumu, COST-118F187 ; Air Force Office of Scientific Research, FA9550-19-1-7048 ; Fonds Wetenschappelijk Onderzoek; |
Approved |
Most recent IF: 3.4 |
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Call Number |
CMT @ cmt @c:irua:187126 |
Serial |
7047 |
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| Permanent link to this record |
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Author |
Menezes, R.M.; Šabani, D.; Bacaksiz, C.; de Souza Silva, C.C.; Milošević, M.V. |
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Title |
Tailoring high-frequency magnonics in monolayer chromium trihalides |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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| |
Volume |
9 |
Issue |
2 |
Pages |
025021 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr<sub>3</sub>and CrI<sub>3</sub>, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000771735500001 |
Publication Date |
2022-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco; Special Research Funds of the University of Antwerp; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fonds Wetenschappelijk Onderzoek; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; |
Approved |
Most recent IF: 5.5 |
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Call Number |
CMT @ cmt @c:irua:187125 |
Serial |
7048 |
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| Permanent link to this record |
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Author |
Achari, A.; Bekaert, J.; Sreepal, V.; Orekhov, A.; Kumaravadivel, P.; Kim, M.; Gauquelin, N.; Pillai, P.B.; Verbeeck, J.; Peeters, F.M.; Geim, A.K.; Milošević, M.V.; Nair, R.R. |
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Title |
Alternating superconducting and charge density wave monolayers within bulk 6R-TaS₂ |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
22 |
Issue |
15 |
Pages |
6268-6275 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Van der Waals (vdW) heterostructures continue to attract intense interest as a route of designing materials with novel properties that cannot be found in nature. Unfortunately, this approach is currently limited to only a few layers that can be stacked on top of each other. Here, we report a bulk vdW material consisting of superconducting 1H TaS2 monolayers interlayered with 1T TaS2 monolayers displaying charge density waves (CDW). This bulk vdW heterostructure is created by phase transition of 1T-TaS2 to 6R at 800 degrees C in an inert atmosphere. Its superconducting transition (T-c) is found at 2.6 K, exceeding the T-c of the bulk 2H phase. Using first-principles calculations, we argue that the coexistence of superconductivity and CDW within 6R-TaS2 stems from amalgamation of the properties of adjacent 1H and 1T monolayers, where the former dominates the superconducting state and the latter the CDW behavior. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000831832100001 |
Publication Date |
2022-07-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
This work was supported by the Royal Society, the Leverhulme Trust (PLP-2018-220), the Engineering and Physical Sciences Research Council (EP/N005082/1), and European Research Council (contract 679689). The authors acknowledge the use of the facilities at the Henry Royce Institute and associated support services. J.B. is a postdoctoral fellow of Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. This work was also performed under a transnational access provision funded by the European Union under the Horizon 2020 programme within a contract for Integrating Activities for Advanced Communities No 823717 − ESTEEM3; esteem3reported; esteem3jra |
Approved |
Most recent IF: 10.8 |
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Call Number |
UA @ admin @ c:irua:189495 |
Serial |
7077 |
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Author |
Harrabi, K.; Gasmi, K.; Mekki, A.; Bahlouli, H.; Kunwar, S.; Milošević, M.V. |
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Title |
Detection and measurement of picoseconds-pulsed laser energy using a NbTiN superconducting filament |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
IEEE transactions on applied superconductivity |
Abbreviated Journal |
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Volume |
33 |
Issue |
5 |
Pages |
2400205-5 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
investigate non-equilibrium states created by a laser beam incident on a superconducting NbTiN filament subject to an electrical pulse at 4 K. In absence of the laser excitation, when the amplitude of the current pulse applied to the filament exceeds the critical current value, we monitored the delay time td that marks the collapse of the superconducting phase which is then followed by a voltage rise. We linked the delay time to the applied current using the time-dependent Ginzburg-Landau (TDGL) theory, which enabled us to deduce the cooling (or heat-removal) time from the fit to the experimental data. Subsequently, we exposed the filament biased with a current pulse close to its critical value to a focused laser beam, inducing a normal state in the impact region of the laser beam. We showed that the energy of the incident beam and the incurred delay time are related to each other by a simple expression, that enables direct measurement of incident beam energy by temporal monitoring of the transport response. This method can be extended for usage in single-photon detection regime, and be used for accurate calibration of an arbitrary light source. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000946265900016 |
Publication Date |
2023-02-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
1051-8223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 1.8; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:195110 |
Serial |
7295 |
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Author |
Kourmoulakis, G.; Michail, A.; Paradisanos, I.; Marie, X.; Glazov, M.M.; Jorissen, B.; Covaci, L.; Stratakis, E.; Papagelis, K.; Parthenios, J.; Kioseoglou, G. |
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Title |
Biaxial strain tuning of exciton energy and polarization in monolayer WS2 |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
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Volume |
123 |
Issue |
22 |
Pages |
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Keywords |
A1 Journal Article; Condensed Matter Theory (CMT) ; |
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Abstract |
We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of −130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation, we measure a monotonic decrease in the circular polarization degree under the applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from the biaxial strain. The analysis shows that the suppression of the circular polarization degree under the biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001124156400003 |
Publication Date |
2023-11-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4 |
Times cited |
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Open Access |
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Notes |
Hellenic Foundation for Research and Innovation, HFRI-FM17-3034 ; |
Approved |
Most recent IF: 4; 2023 IF: 3.411 |
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Call Number |
CMT @ cmt @c:irua:202178 |
Serial |
8991 |
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Author |
Paulus, A.; Hendrickx, M.; Mayda, S.; Batuk, M.; Reekmans, G.; von Holst, M.; Elen, K.; Abakumov, A.M.; Adriaensens, P.; Lamoen, D.; Partoens, B.; Hadermann, J.; Van Bael, M.K.; Hardy, A. |
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Title |
Understanding the Activation of Anionic Redox Chemistry in Ti4+-Substituted Li2MnO3as a Cathode Material for Li-Ion Batteries |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
ACS Appl. Energy Mater. |
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Volume |
6 |
Issue |
13 |
Pages |
6956-6971 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Layered Li-rich oxides, demonstrating both cationic and anionic redox chemistry being used as positive electrodes for Li-ion batteries,have raised interest due to their high specific discharge capacities exceeding 250 mAh/g. However, irreversible structural transformations triggered by anionic redox chemistry result in pronounced voltagefade (i.e., lowering the specific energy by a gradual decay of discharge potential) upon extended galvanostatic cycling. Activating or suppressing oxygen anionic redox through structural stabilization induced by redox-inactivecation substitution is a well-known strategy. However, less emphasishas been put on the correlation between substitution degree and theactivation/suppression of the anionic redox. In this work, Ti4+-substituted Li2MnO3 was synthesizedvia a facile solution-gel method. Ti4+ is selected as adopant as it contains no partially filled d-orbitals. Our study revealedthat the layered “honeycomb-ordered” C2/m structure is preserved when increasing the Ticontent to x = 0.2 in the Li2Mn1-x Ti (x) O-3 solidsolution, as shown by electron diffraction and aberration-correctedscanning transmission electron microscopy. Galvanostatic cycling hintsat a delayed oxygen release, due to an improved reversibility of theanionic redox, during the first 10 charge-discharge cyclesfor the x = 0.2 composition compared to the parentmaterial (x = 0), followed by pronounced oxygen redoxactivity afterward. The latter originates from a low activation energybarrier toward O-O dimer formation and Mn migration in Li2Mn0.8Ti0.2O3, as deducedfrom first-principles molecular dynamics (MD) simulations for the“charged” state. Upon lowering the Ti substitution to x = 0.05, the structural stability was drastically improvedbased on our MD analysis, stressing the importance of carefully optimizingthe substitution degree to achieve the best electrochemical performance. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Language |
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Wos |
001018266700001 |
Publication Date |
2023-07-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2574-0962 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.4 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 24.12.2023 |
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Notes |
Universiteit Hasselt, AUHL/15/2 – GOH3816N ; Russian Science Foundation, 20-43-01012 ; Fonds Wetenschappelijk Onderzoek, AUHL/15/2 – GOH3816N G040116N ; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 6.4; 2023 IF: NA |
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Call Number |
EMAT @ emat @c:irua:198160 |
Serial |
8809 |
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Author |
Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr. |
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Title |
Atomic level mechanisms of graphene healing by methane-based plasma radicals |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
FlatChem |
Abbreviated Journal |
FlatChem |
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Volume |
39 |
Issue |
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Pages |
100506 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000990342500001 |
Publication Date |
2023-04-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2452-2627 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
OpenAccess |
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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 |
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Call Number |
PLASMANT @ plasmant @c:irua:197442 |
Serial |
8813 |
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Author |
Claes, J.; Partoens, B.; Lamoen, D. |
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Title |
Decoupled DFT-1/2 method for defect excitation energies |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys. Rev. B |
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Volume |
108 |
Issue |
12 |
Pages |
125306 |
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Keywords |
A1 Journal Article; Condensed Matter Theory (CMT) ; |
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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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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Language |
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Wos |
001089302800003 |
Publication Date |
2023-09-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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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 |
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Call Number |
CMT @ cmt @c:irua:201287 |
Serial |
8976 |
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Author |
Peeters, F.M.; de Boeck, J. |
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Title |
Hybrid magnetic-semiconductor nanostructures |
Type |
H3 Book chapter |
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Year |
1999 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
345-426 |
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Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
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Abstract |
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Publisher |
Academic Press |
Place of Publication |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:24150 |
Serial |
1520 |
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Author |
Parizel, P.M.; Corthouts, B.; Snoeckx, A.; de Backer, J.; de Backer, W. |
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Title |
Klinische semiologie en radiologie |
Type |
H3 Book chapter |
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Year |
2007 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
133-146 |
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Keywords |
H3 Book chapter; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
Acco |
Place of Publication |
Leuven |
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:63801 |
Serial |
1765 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Van Duppen, B.; Peeters, F.M. |
|
| |
Title |
Comment on “Chiral tunneling in trilayer graphene” [Appl. Phys. Lett. 100, 163102 (2012)] |
Type |
Editorial |
| |
Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
101 |
Issue |
22 |
Pages |
226101-1 |
|
| |
Keywords |
Editorial; Condensed Matter Theory (CMT) |
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| |
Abstract |
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|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
|
|
| |
Language |
|
Wos |
000311967000107 |
Publication Date |
2012-11-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
|
| |
Call Number |
UA @ lucian @ c:irua:105999 |
Serial |
408 |
|
| Permanent link to this record |
