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Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
19 |
Pages |
1945-1952 |
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Keywords  |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Wos |
000394426400027 |
Publication Date |
2016-12-12 |
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Abbreviated Series Title |
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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 |
19 |
Open Access |
OpenAccess |
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Notes |
We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. |
Approved |
Most recent IF: 4.123 |
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Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
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Author |
Schouteden, K.; Govaerts, K.; Debehets, J.; Thupakula, U.; Chen, T.; Li, Z.; Netsou, A.; Song, F.; Lamoen, D.; Van Haesendonck, C.; Partoens, B.; Park, K. |
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Title |
Annealing-Induced Bi Bilayer on Bi2Te3 Investigated via Quasi-Particle-Interference Mapping |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
10 |
Issue |
10 |
Pages |
8778-8787 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Topological insulators (TIs) are renowned for their exotic topological surface states (TSSs) that reside in the top atomic layers, and hence, detailed knowledge of the surface top atomic layers is of utmost importance. Here we present the remarkable morphology changes of Bi2Te3 surfaces, which have been freshly cleaved in air, upon subsequent systematic annealing in ultrahigh vacuum and the resulting effects on the local and area-averaging electronic properties of the surface states, which are investigated by combining scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and Auger electron spectroscopy (AES) experiments with density functional theory (DFT) calculations. Our findings demonstrate that the annealing induces the formation of a Bi bilayer atop the Bi2Te3 surface. The adlayer results in n-type doping, and the atomic defects act as scattering centers of the TSS electrons. We also investigated the annealing-induced Bi bilayer surface on Bi2Te3 via voltage-dependent quasi-particle-interference (QPI) mapping of the surface local density of states and via comparison with the calculated constant-energy contours and QPI patterns. We observed closed hexagonal patterns in the Fourier transform of real-space QPI maps with secondary outer spikes. DFT calculations attribute these complex QPI patterns to the appearance of a “second” cone due to the surface charge transfer between the Bi bilayer and the Bi2Te3. Annealing in ultrahigh vacuum offers a facile route for tuning of the topological properties and may yield similar results for other topological materials. |
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Department of Physics, Virginia Tech , Blacksburg, Virginia 24061, United States |
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Language |
English |
Wos |
000384399300073 |
Publication Date |
2016-09-02 |
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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 |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.942 |
Times cited |
15 |
Open Access |
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Notes |
The research in Leuven and Antwerp was supported by the Research FoundationFlanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action Program (BOF KULeuven, Project GOA/14/007) and the KULeuven Project GOA “Fundamental Challenges in Semiconductor Research”. Z.L. acknowledges the support from the China Scholarship Council (2011624021) and from KU Leuven Internal Funds (PDM). K.S. and J.D. acknowledge additional support from the FWO. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grants 2013CB922103 and 2011CB922103), the National NaturalScience Foundation of China (Grant s 91421109, 11134005,11522432, and 11274003), the Natural Science Foundation ofJiangsu Province (Grant BK20130054), and the FundamentalResearch Funds for the Central Universities. K.P. wassupported by the U.S. National Science Foundation (DMR-1206354) and San Diego Supercomputer Center (SDSC)Comet and Gordon (DMR060009N). |
Approved |
Most recent IF: 13.942 |
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Call Number |
EMAT @ emat @ c:irua:136269 |
Serial |
4294 |
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Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
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Title |
Structural and electronic properties of defects at grain boundaries in CuInSe2 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
19 |
Pages |
14770-14780 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect
of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at
the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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Wos |
000403327200059 |
Publication Date |
2017-05-12 |
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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 |
12 |
Open Access |
OpenAccess |
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Notes |
We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen 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: 4.123 |
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Call Number |
EMAT @ emat @ c:irua:143869 |
Serial |
4577 |
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Author |
Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J. |
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Title |
Exploring possibilities of band gap measurement with off-axis EELS in TEM |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
189 |
Issue |
189 |
Pages |
76-84 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
Editor |
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Wos |
000432868500008 |
Publication Date |
2018-03-29 |
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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 |
0304-3991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.843 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ; |
Approved |
Most recent IF: 2.843 |
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Call Number |
UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472 |
Serial |
5026 |
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Author |
Bercx, M.; Partoens, B.; Lamoen, D. |
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Title |
Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
99 |
Issue |
8 |
Pages |
085413 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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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Wos |
000458367800010 |
Publication Date |
2019-02-11 |
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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 |
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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Author |
Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. |
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Title |
First-principles study of CO and OH adsorption on in-doped ZnO surfaces |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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Volume |
132 |
Issue |
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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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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 |
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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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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 |
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Year |
2019 |
Publication |
MRS advances |
Abbreviated Journal |
MRS Adv. |
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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) |
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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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Wos |
000466846700004 |
Publication Date |
2019-02-21 |
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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 |
2059-8521 |
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 |
3 |
Open Access |
Not_Open_Access: Available from 22.02.2020
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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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Author |
Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Batuk, M.; Hadermann, J.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Effect of zinc oxide modification by indium oxide on microstructure, adsorbed surface species, and sensitivity to CO |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Frontiers in materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
6 |
Pages |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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. |
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Wos |
000461540600001 |
Publication Date |
2019-03-15 |
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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 |
2296-8016 |
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 |
11 |
Open Access |
OpenAccess |
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Notes |
; Research was supported by the grant from Russian Science Foundation (project No. 18-73-00071). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:158540 |
Serial |
5205 |
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Author |
De Beule, C.; Saniz, R.; Partoens, B. |
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Title |
Crystalline topological states at a topological insulator junction |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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Volume |
128 |
Issue |
128 |
Pages |
144-151 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum. |
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Place of Publication |
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Wos |
000472693100013 |
Publication Date |
2018-01-31 |
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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 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.059 |
Times cited |
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Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.059 |
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| |
Call Number |
UA @ admin @ c:irua:161391 |
Serial |
5385 |
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| Permanent link to this record |
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Author |
Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. |
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Title |
Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
128 |
Issue |
12 |
Pages |
124303 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials. |
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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 |
000576393200002 |
Publication Date |
2020-09-28 |
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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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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| |
Call Number |
UA @ admin @ c:irua:172730 |
Serial |
6639 |
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| Permanent link to this record |
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Author |
Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. |
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Title |
Band flattening in buckled monolayer graphene |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
102 |
Issue |
24 |
Pages |
245427 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases. |
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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 |
000602844600007 |
Publication Date |
2020-12-28 |
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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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.7 |
Times cited |
11 |
Open Access |
OpenAccess |
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| |
Notes |
; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:175021 |
Serial |
6684 |
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| Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
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Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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| |
Volume |
171 |
Issue |
|
Pages |
551-559 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
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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 |
000598371500058 |
Publication Date |
2020-09-17 |
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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 |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
11 |
Open Access |
OpenAccess |
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Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
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| |
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
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| Permanent link to this record |
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Author |
Lavor, I.R.; da Costa, D.R.; Covaci, L.; Milošević, M.V.; Peeters, F.M.; Chaves, A. |
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Title |
Zitterbewegung of moiré excitons in twisted MoS₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical review letters |
Abbreviated Journal |
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| |
Volume |
127 |
Issue |
10 |
Pages |
106801 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
The moire pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moire exciton. In the case of MoS2/WSe2 heterobilayers, the moire trapping potential has honeycomb symmetry and, consequently, the moire exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moire exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moire excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle. |
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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 |
000692200800020 |
Publication Date |
2021-08-31 |
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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 |
1079-7114 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:181599 |
Serial |
6896 |
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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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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 |
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 |
|
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 |
Linard, F.J.A.; Moura, V.N.; Covaci, L.; Milošević, M.V.; Chaves, A. |
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Title |
Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
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| |
Volume |
107 |
Issue |
16 |
Pages |
165306-165309 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here. |
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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 |
000974675700006 |
Publication Date |
2023-04-14 |
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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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:196709 |
Serial |
8954 |
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Author |
Jorissen, B.; Covaci, L.; Partoens, B. |
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Title |
Comparative analysis of tight-binding models for transition metal dichalcogenides |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
SciPost physics core |
Abbreviated Journal |
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Volume |
7 |
Issue |
1 |
Pages |
004-30 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
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Wos |
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Publication Date |
2024-02-06 |
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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 |
no |
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Call Number |
UA @ admin @ c:irua:202983 |
Serial |
9012 |
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Author |
Mayda, S.; Monico, L.; Krishnan, D.; De Meyer, S.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Sandu, I.C.A.; Partoens, B.; Lamoen, D.; Romani, A.; Miliani, C.; Verbeeck, J.; Janssens, K. |
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Title |
A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Chemistry of materials |
Abbreviated Journal |
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Volume |
35 |
Issue |
24 |
Pages |
10403-10415 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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Abstract |
Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
001133000900001 |
Publication Date |
2023-12-08 |
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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; 1520-5002 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
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Open Access |
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Notes |
The experimental research on the cadmium yellow powders/paint mock-ups and The Scream (ca. 1910) was financially supported by the European Union, research projects IPERION-CH (H2020-INFRAIA-2014-2015, GA no. 654028) and IPERION-HS (H2020-INFRAIA-2019-1, GA no. 871034) and the project AMIS within the program Dipartimenti di Eccellenza 2018-2022 (funded by MUR and the University of Perugia). For the beamtime grants received, the authors thank the ESRF-ID21 beamline (experiments HG64 and HG95), the DESY-P06 beamline, a member of the Helmholtz Association HGF (experiments I-20130221 EC and I-20160126 EC), and the project CALIPSOplus under the GA no. 730872 from the E.U. Framework Programme for Research and Innovation Horizon 2020. All of the staff of the MUNCH Museum (Conservation Department) is acknowledged for their collaboration. 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 |
no |
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Call Number |
UA @ admin @ c:irua:202836 |
Serial |
8999 |
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Author |
Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K. |
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Title |
Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
89 |
Issue |
89 |
Pages |
3326-3334 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken. |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000397478300015 |
Publication Date |
2017-02-23 |
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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 |
0003-2700 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.32 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
; 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 Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; |
Approved |
Most recent IF: 6.32 |
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| |
Call Number |
UA @ lucian @ c:irua:140886 |
Serial |
4451 |
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| Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
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Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
41 |
Pages |
415503 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
London |
Editor |
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|
| |
Language |
|
Wos |
000324920400011 |
Publication Date |
2013-09-24 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
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 |
17 |
Open Access |
|
|
| |
Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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| |
Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
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| Permanent link to this record |
| |
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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 |
|
| |
Volume |
19 |
Issue |
40 |
Pages |
27866-27877 |
|
| |
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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| |
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 |
000413290500073 |
Publication Date |
2017-10-09 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
26 |
Open Access |
OpenAccess |
|
| |
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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| |
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Author |
van Dyck, D.; Van Aert, S.; Croitoru, M. |
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| |
Title |
Atomic resolution electron tomography: a dream? |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
International journal of materials research |
Abbreviated Journal |
Int J Mater Res |
|
| |
Volume |
97 |
Issue |
7 |
Pages |
872-879 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Vision lab |
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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 |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000239916700003 |
Publication Date |
2013-12-09 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1862-5282;2195-8556; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
0.681 |
Times cited |
6 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 0.681; 2006 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:60965 |
Serial |
176 |
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| Permanent link to this record |
| |
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| |
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Author |
Croitoru, M.D.; van Dyck, D.; Van Aert, S.; Bals, S.; Verbeeck, J. |
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| |
Title |
An efficient way of including thermal diffuse scattering in simulation of scanning transmission electron microscopic images |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
|
| |
Volume |
106 |
Issue |
10 |
Pages |
933-940 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Vision lab |
|
| |
Abstract |
We propose an improved image simulation procedure for atomic-resolution annular dark-field scanning transmission electron microscopy (STEM) based on the multislice formulation, which takes thermal diffuse scattering fully into account. The improvement with regard to the classical frozen phonon approach is realized by separating the lattice configuration statistics from the dynamical scattering so as to avoid repetitive calculations. As an example, the influence of phonon scattering on the image contrast is calculated and investigated. STEM image simulation of crystals can be applied with reasonable computing times to problems involving a large number of atoms and thick or large supercells. |
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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 |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000240397200006 |
Publication Date |
2006-05-10 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0304-3991; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.843 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
Fwo; Fwo-V |
Approved |
Most recent IF: 2.843; 2006 IF: 1.706 |
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| |
Call Number |
UA @ lucian @ c:irua:87604UA @ admin @ c:irua:87604 |
Serial |
876 |
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| Permanent link to this record |
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| |
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Author |
Reijniers, J.; Matulis, A.; Chang, K.; Peeters, F.M.; Vasilopoulos, P. |
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| |
Title |
Confined magnetic guiding orbit states |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
|
| |
Volume |
59 |
Issue |
5 |
Pages |
749-753 |
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| |
Keywords |
A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT) |
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| |
Abstract |
We show how snake-orbit states which run along a magnetic edge can be confined electrically. We consider a two-dimensional electron gas (2DEG) confined into a quantum wire, subjected to a strong perpendicular and steplike magnetic field B/ − B. Close to this magnetic step, new, spatially confined bound states arise as a result of the lateral confinement and the magnetic-field step. The number of states, with energy below the first Landau level, increases as B becomes stronger or as the wire width becomes larger. These bound states can be understood as an interference between two counter-propagating one-dimensional snake-orbit states. |
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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 |
000177761700018 |
Publication Date |
2003-12-23 |
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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 |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.957 |
Times cited |
26 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 1.957; 2002 IF: 2.360 |
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| |
Call Number |
UA @ lucian @ c:irua:92387 |
Serial |
483 |
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| Permanent link to this record |
| |
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| |
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Author |
McLachlan, G.; Majdak, P.; Reijniers, J.; Peremans, H. |
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| |
Title |
Towards modelling active sound localisation based on Bayesian inference in a static environment |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Acta Acustica |
Abbreviated Journal |
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| |
Volume |
5 |
Issue |
|
Pages |
45 |
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| |
Keywords |
A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT) |
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| |
Abstract |
Over the decades, Bayesian statistical inference has become a staple technique for modelling human multisensory perception. Many studies have successfully shown how sensory and prior information can be combined to optimally interpret our environment. Because of the multiple sound localisation cues available in the binaural signal, sound localisation models based on Bayesian inference are a promising way of explaining behavioural human data. An interesting aspect is the consideration of dynamic localisation cues obtained through self-motion. Here we provide a review of the recent developments in modelling dynamic sound localisation with a particular focus on Bayesian inference. Further, we describe a theoretical Bayesian framework capable to model dynamic and active listening situations in humans in a static auditory environment. In order to demonstrate its potential in future implementations, we provide results from two examples of simplified versions of that framework. |
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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 |
000709050000001 |
Publication Date |
2021-10-21 |
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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 |
|
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:182453 |
Serial |
7035 |
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| Permanent link to this record |
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| |
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Author |
Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
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| |
Title |
Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
APL materials |
Abbreviated Journal |
Apl Mater |
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| |
Volume |
2 |
Issue |
9 |
Pages |
092801 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
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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 |
000342568000020 |
Publication Date |
2014-08-28 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
2166-532X |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.335 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. F.I. and R.T.S. acknowledge the support from TUBITAK Project No. 111T318. ; |
Approved |
Most recent IF: 4.335; 2014 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:119950 |
Serial |
82 |
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| Permanent link to this record |
| |
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| |
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Author |
Lujan, G.S.; Magnus, W.; Sorée, B.; Ragnarsson, L.A.; Trojman, L.; Kubicek, S.; De Gendt, S.; Heyns, A.; De Meyer, K. |
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| |
Title |
Barrier permeation effects on the inversion layer subband structure and its applications to the electron mobility |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Microelectronic engineering |
Abbreviated Journal |
Microelectron Eng |
|
| |
Volume |
80 |
Issue |
|
Pages |
82-85 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The electron wave functions in the inversion layer are analyzed in the case where the dielectric barriers are not infinite. This forces the electron concentration closer to the interface silicon/oxide and reduces the subband energy. This treatment of the inversion layer is extended to the calculation of the electron mobility degradation due to remote Coulomb scattering on a high-k dielectric stacked transistor. The subband energy reduction leads to a decrease of the scattering charge needed to explain the experimental results. This model can also fit better the experimental data when compared with the case where no barrier permeation is considered. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000231517000021 |
Publication Date |
2005-06-05 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0167-9317; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.806 |
Times cited |
1 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 1.806; 2005 IF: 1.347 |
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| |
Call Number |
UA @ lucian @ c:irua:102729 |
Serial |
222 |
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| Permanent link to this record |
| |
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| |
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Author |
Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M. |
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| |
Title |
Boron nitride mono layer : a strain-tunable nanosensor |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
117 |
Issue |
25 |
Pages |
13261-13267 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
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Wos |
000321236400041 |
Publication Date |
2013-06-03 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
38 |
Open Access |
|
|
| |
Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ; |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
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| |
Call Number |
UA @ lucian @ c:irua:109829 |
Serial |
249 |
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| Permanent link to this record |
| |
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| |
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Author |
Maistrenko, Y.L.; Vasylenko, A.; Sudakov, O.; Levchenko, R.; Maistrenko, V.L. |
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| |
Title |
Cascades of multiheaded chimera states for coupled phase oscillators |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
International journal of bifurcation and chaos in applied sciences and engineering |
Abbreviated Journal |
Int J Bifurcat Chaos |
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| |
Volume |
24 |
Issue |
8 |
Pages |
1440014 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Chimera state is a recently discovered dynamical phenomenon in arrays of nonlocally coupled oscillators, that displays a self-organized spatial pattern of coexisting coherence and incoherence. We discuss the appearance of the chimera states in networks of phase oscillators with attractive and with repulsive interactions, i.e. when the coupling respectively favors synchronization or works against it. By systematically analyzing the dependence of the spatiotemporal dynamics on the level of coupling attractivity/repulsivity and the range of coupling, we uncover that different types of chimera states exist in wide domains of the parameter space as cascades of the states with increasing number of intervals of irregularity, so-called chimera's heads. We report three scenarios for the chimera birth: (1) via saddle-node bifurcation on a resonant invariant circle, also known as SNIC or SNIPER, (2) via blue-sky catastrophe, when two periodic orbits, stable and saddle, approach each other creating a saddle-node periodic orbit, and (3) via homoclinic transition with complex multistable dynamics including an “eight-like” limit cycle resulting eventually in a chimera state. |
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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 |
Singapore |
Editor |
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| |
Language |
|
Wos |
000341494900015 |
Publication Date |
2014-08-29 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0218-1274;1793-6551; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.329 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.329; 2014 IF: 1.078 |
|
| |
Call Number |
UA @ lucian @ c:irua:119303 |
Serial |
285 |
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| Permanent link to this record |
| |
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| |
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Author |
de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M. |
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| |
Title |
Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
116 |
Issue |
7 |
Pages |
4399-4407 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
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Wos |
000301156500007 |
Publication Date |
2012-01-04 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
44 |
Open Access |
|
|
| |
Notes |
; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ; |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
|
| |
Call Number |
UA @ lucian @ c:irua:113045 |
Serial |
482 |
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Author |
Zarenia, M.; Perali, A.; Neilson, D.; Peeters, F.M. |
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Title |
Enhancement of electron-hole superfluidity in double few-layer graphene |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
4 |
Issue |
4 |
Pages |
7319 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We propose two coupled electron-hole sheets of few-layer graphene as a new nanostructure to observe superfluidity at enhanced densities and enhanced transition temperatures. For ABC stacked few-layer graphene we show that the strongly correlated electron-hole pairing regime is readily accessible experimentally using current technologies. We find for double trilayer and quadlayer graphene sheets spatially separated by a nano-thick hexagonal boron-nitride insulating barrier, that the transition temperature for electron-hole superfluidity can approach temperatures of 40 K. |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000346272900001 |
Publication Date |
2014-12-08 |
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Series Editor |
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Series Title |
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Series Volume |
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Edition |
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ISSN |
2045-2322; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
38 |
Open Access |
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Notes |
; We thank L. Benfatto, S. De Palo, and G. Senatore for helpful comments. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (POLATOM). ; |
Approved |
Most recent IF: 4.259; 2014 IF: 5.578 |
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Call Number |
UA @ lucian @ c:irua:122743 |
Serial |
1062 |
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