| Records |
| 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. |
| Title |
Nature of the Positron State in CdSe Quantum Dots |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
121 |
Issue |
5 |
Pages |
057401 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| 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 |
000440635300012 |
Publication Date |
2018-08-02 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
6 |
Open Access |
|
| 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 |
| Call Number |
CMT @ cmt @c:irua:152999UA @ admin @ c:irua:152999 |
Serial |
5009 |
| Permanent link to this record |
| |
|
| |
| Author |
Partoens, B.; Peeters, F.M. |
| Title |
Molecule-type phases and Hund's rule in vertically coupled quantum dots |
Type |
A1 Journal article |
| Year |
2000 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
84 |
Issue |
|
Pages |
4433-4436 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000086941600045 |
Publication Date |
2002-07-27 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
99 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.462; 2000 IF: 6.462 |
| Call Number |
UA @ lucian @ c:irua:28519 |
Serial |
2188 |
| Permanent link to this record |
| |
|
| |
| Author |
Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C. |
| Title |
Adsorption and desorption in confined geometries : a discrete hopping model |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
The European physical journal. Special topics |
Abbreviated Journal |
Eur Phys J-Spec Top |
| Volume |
223 |
Issue |
14 |
Pages |
3243-3256 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at different rates, and are strongly influenced by the concentration-dependent transport diffusion. Analytical solutions for the transport and self-diffusion are given for systems of length 1 and 2 and for a zero-range process. In the last situation the self- and transport diffusion can be calculated analytically for any length. |
| 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 |
000346416400015 |
Publication Date |
2014-12-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1951-6355;1951-6401; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.862 |
Times cited |
4 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government – department EWI. ; |
Approved |
Most recent IF: 1.862; 2014 IF: 1.399 |
| Call Number |
UA @ lucian @ c:irua:122779 |
Serial |
61 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Boxem, R.; Verbeeck, J.; Partoens, B. |
| Title |
Spin effects in electron vortex states |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
| Volume |
102 |
Issue |
4 |
Pages |
40010-40016 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
The recent experimental realization of electron vortex beams opens up a wide research domain previously unexplored. The present paper explores the relativistic properties of these electron vortex beams, and quantifies deviations from the scalar wave theory. It is common in electron optics to use the Schrodinger equation neglecting spin. The present paper investigates the role of spin and the total angular momentum J(z) and how it pertains to the vortex states. As an application, we also investigate if it is possible to use holographic reconstruction to create novel total angular momentum eigenstates in a transmission electron microscope. It is demonstrated that relativistic spin coupling effects disappear in the paraxial limit, and spin effects in holographically created electron vortex beams can only be exploited by using specialized magnetic apertures. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Paris |
Editor |
|
| Language |
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Wos |
000321118600011 |
Publication Date |
2013-06-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.957 |
Times cited |
11 |
Open Access |
|
| Notes |
312483 Esteem2; N246791 Countatoms; 278510 Vortex; esteem2jra1; esteem2jra3 ECASJO_; |
Approved |
Most recent IF: 1.957; 2013 IF: 2.269 |
| Call Number |
UA @ lucian @ c:irua:109852 |
Serial |
3087 |
| Permanent link to this record |
| |
|
| |
| Author |
Nelissen, K.; Partoens, B.; Peeters, F.M. |
| Title |
Dynamics of topological defects and the effects of the cooling rate on finite-size two-dimensional screened Coulomb clusters |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
| Volume |
79 |
Issue |
6 |
Pages |
66001,1-5 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Paris |
Editor |
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| Language |
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Wos |
000250409500013 |
Publication Date |
2007-08-08 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.957 |
Times cited |
9 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.957; 2007 IF: 2.206 |
| Call Number |
UA @ lucian @ c:irua:66690 |
Serial |
785 |
| Permanent link to this record |
| |
|
| |
| Author |
Nelissen, K.; Partoens, B.; Schweigert, I.; Peeters, F.M. |
| Title |
Induced order and re-entrant melting in classical two-dimensional binary clusters |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
| Volume |
74 |
Issue |
6 |
Pages |
1046-1052 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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 |
Paris |
Editor |
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| Language |
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Wos |
000238029600017 |
Publication Date |
2006-05-24 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.957 |
Times cited |
17 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.957; 2006 IF: 2.229 |
| Call Number |
UA @ lucian @ c:irua:59453 |
Serial |
1602 |
| Permanent link to this record |
| |
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| |
| Author |
Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. |
| 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 |
| 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. |
| 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 |
|
Wos |
000466846700004 |
Publication Date |
2019-02-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2059-8521 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| 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 |
| Call Number |
EMAT @ emat @UA @ admin @ c:irua:160121 |
Serial |
5179 |
| Permanent link to this record |
| |
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| |
| Author |
Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M. |
| Title |
Two vertically coupled quantum rings with tunneling |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Brazilian journal of physics |
Abbreviated Journal |
Braz J Phys |
| Volume |
36 |
Issue |
3b |
Pages |
936-939 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
São Paulo |
Editor |
|
| Language |
|
Wos |
000242535600036 |
Publication Date |
2006-12-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0103-9733; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
0.732 |
Times cited |
2 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 0.732; 2006 IF: 0.494 |
| Call Number |
UA @ lucian @ c:irua:62133 |
Serial |
3788 |
| Permanent link to this record |
| |
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| |
| Author |
Jorissen, B.; Covaci, L.; Partoens, B. |
| Title |
Comparative analysis of tight-binding models for transition metal dichalcogenides |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
SciPost physics core |
Abbreviated Journal |
|
| Volume |
7 |
Issue |
1 |
Pages |
004-30 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs. |
| 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 |
|
Wos |
001170769300001 |
Publication Date |
2024-02-06 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:202983 |
Serial |
9012 |
| Permanent link to this record |
| |
|
| |
| Author |
Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Batuk, M.; Hadermann, J.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
| Title |
Effect of zinc oxide modification by indium oxide on microstructure, adsorbed surface species, and sensitivity to CO |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Frontiers in materials |
Abbreviated Journal |
|
| Volume |
6 |
Issue |
6 |
Pages |
|
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
Additives in semiconductor metal oxides are commonly used to improve sensing behavior of gas sensors. Due to complicated effects of additives on the materials microstructure, adsorption sites and reactivity to target gases the sensing mechanism with modified metal oxides is a matter of thorough research. Herein, we establish the promoting effect of nanocrystalline zinc oxide modification by 1-7 at.% of indium on the sensitivity to CO gas due to improved nanostructure dispersion and concentration of active sites. The sensing materials were synthesized via an aqueous coprecipitation route. Materials composition, particle size and BET area were evaluated using X-ray diffraction, nitrogen adsorption isotherms, high-resolution electron microscopy techniques and EDX-mapping. Surface species of chemisorbed oxygen, OH-groups, and acid sites were characterized by probe molecule techniques and infrared spectroscopy. It was found that particle size of zinc oxide decreased and the BET area increased with the amount of indium oxide. The additive was observed as amorphous indium oxide segregated on agglomerated ZnO nanocrystals. The measured concentration of surface species was higher on In2O3-modified zinc oxide. With the increase of indium oxide content, the sensor response of ZnO/In2O3 to CO was improved. Using in situ infrared spectroscopy, it was shown that oxidation of CO molecules was enhanced on the modified zinc oxide surface. The effect of modifier was attributed to promotion of surface OH-groups and enhancement of CO oxidation on the segregated indium ions, as suggested by DFT in previous work. |
| 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 |
|
Wos |
000461540600001 |
Publication Date |
2019-03-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2296-8016 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
11 |
Open Access |
OpenAccess |
| Notes |
; Research was supported by the grant from Russian Science Foundation (project No. 18-73-00071). ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:158540 |
Serial |
5205 |
| Permanent link to this record |
| |
|
| |
| Author |
Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. |
| Title |
Hydrogen adsorption on nitrogen and boron doped graphene |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
27 |
Issue |
27 |
Pages |
425502 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
English |
Wos |
000362573500008 |
Publication Date |
2015-10-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.649 |
Times cited |
20 |
Open Access |
|
| Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
| Call Number |
c:irua:128759 |
Serial |
3971 |
| Permanent link to this record |
