| |
Records |
Links |
|
Author |
Croitoru, M.D.; Shanenko, A.A.; Peeters, F.M. |
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| |
Title |
Tuning the superconducting properties of nanomaterials |
Type |
H1 Book chapter |
| |
Year |
2009 |
Publication |
|
Abbreviated Journal |
|
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| |
Volume |
|
Issue |
|
Pages |
1-14 |
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| |
Keywords |
H1 Book chapter; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Electron continement and its effect on the superconducting-to-normal phase transition driven by a magentic field and/or a current is studied in nanowires. Our investigation is based on a self-consistent numerical solution of the Bogoliubov-de Gennes equations. We find that in a parallel magneitc field and/or in the presence of a supercurrent the transition from the superconducting to the normal phase occurs as a cascade of discontinuous jumps in the superconducting order parameter for diameters D < 10 divided by 15 nm at T = 0. The critical magentic field exhibits quantum-size oscillations with pronounced resonant enhancements as a function of the wire radius. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Springer |
Place of Publication  |
Dordrecht |
Editor |
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| |
Language |
|
Wos |
000274282900001 |
Publication Date |
2009-07-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1874-6500; |
ISBN |
978-90-481-3118-1 |
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:99226 |
Serial |
3761 |
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| Permanent link to this record |
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| |
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Author |
Moldovan, D.; Peeters, F.M. |
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| |
Title |
Atomic Collapse in Graphene |
Type |
P1 Proceeding |
| |
Year |
2016 |
Publication |
Nanomaterials For Security |
Abbreviated Journal |
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| |
Volume |
|
Issue |
|
Pages |
3-17 |
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| |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
When the charge Z of an atom exceeds the critical value of 170, it will undergo a process called atomic collapse which triggers the spontaneous creation of electron-positron pairs. The high charge requirements have prevented the observation of this phenomenon with real atomic nuclei. However, thanks to the relativistic nature of the carriers in graphene, the same physics is accessible at a much lower scale. The atomic collapse analogue in graphene is realized using artificial nuclei which can be created via the deposition of impurities on the surface of graphene or using charged vacancies. These supercritically charged artificial nuclei trap electrons in a sequence of quasi-bound states which can be observed experimentally as resonances in the local density of states. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
Springer |
Place of Publication |
Dordrecht |
Editor |
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| |
Language |
|
Wos |
000386506200001 |
Publication Date |
2016-07-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
978-94-017-7593-9; 978-94-017-7591-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
3 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:138237 |
Serial |
4348 |
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| Permanent link to this record |
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| |
|
Author |
Van Holsbeke, C.S.; Leemans, G.; Vos, W.G.; de Backer, J.W.; Vinchurkar, S.C.; Geldof, M.; Verdonck, P.R.; Parizel, P.M.; van Schil, P.E.; de Backer, W.A. |
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| |
Title |
Functional Respiratory Imaging as a tool to personalize respiratory treatment in subjects with unilateral diaphragmatic paralysis |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Respiratory care |
Abbreviated Journal |
Resp Care |
|
| |
Volume |
|
Issue |
|
Pages |
1-20 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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| |
Abstract |
In two subjects with a unilateral diaphragmatic paralysis and complaints of dyspnea, a completely different treatment approach was chosen despite similar anatomical and physiological abnormalities. These decisions were supported by the results generated by Functional Respiratory Imaging (FRI). FRI was able to generate functional information with respect to lobar ventilation and local drug deposition. In one subject, it was found that some lobes were poorly ventilated and drug deposition simulation showed that some regions were undertreated. This subject underwent a diaphragm plication to restore the ventilation. In the other subject, it was found that all lobes were still ventilated. A conservative approach with regular follow-up was chosen to wait for spontaneous recovery of the diaphragmatic function. Both subjects improved subjectively and objectively. These cases demonstrate how novel medical imaging techniques such as FRI can be used to personalize respiratory treatment in subjects with unilateral diaphragmatic paralysis. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Dallas, Tex. |
Editor |
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| |
Language |
|
Wos |
000349200100024 |
Publication Date |
2013-12-11 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0020-1324;1943-3654; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.733 |
Times cited |
5 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: 1.733; 2013 IF: 1.840 |
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| |
Call Number |
UA @ lucian @ c:irua:112982 |
Serial |
1303 |
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| Permanent link to this record |
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| |
|
Author |
de Backer, W.; Vos, W.; Van Holsbeke, C.; Vinchurkar, S.; Claes, R.; Hufkens, A.; Parizel, P.M.; Bedert, L.; de Backer, J. |
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| |
Title |
The effect of roflumilast in addition to LABA/LAMA/ICS treatment in COPD patients |
Type |
L1 Letter to the editor |
| |
Year |
2014 |
Publication |
European Respiratory Journal |
Abbreviated Journal |
Eur Respir J |
|
| |
Volume |
44 |
Issue |
2 |
Pages |
527-529 |
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| |
Keywords |
L1 Letter to the editor; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Copenhagen |
Editor |
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| |
Language |
|
Wos |
000340017300029 |
Publication Date |
2014-05-03 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0903-1936;1399-3003; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
10.569 |
Times cited |
26 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 10.569; 2014 IF: 7.636 |
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| |
Call Number |
UA @ lucian @ c:irua:117335 |
Serial |
832 |
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| Permanent link to this record |
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Author |
Michel, K.H.; Lamoen, D.; David, W.I.F. |
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| |
Title |
Orientational order and disorder in solid C60 : theory and diffraction experiments |
Type |
A1 Journal article |
| |
Year |
1995 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
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| |
Volume |
51 |
Issue |
3 |
Pages |
365-374 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass. |
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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 |
Copenhagen |
Editor |
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Language |
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Wos |
A1995RB59400018 |
Publication Date |
2002-07-27 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0108-7673; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.307 |
Times cited |
14 |
Open Access |
|
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| |
Notes |
|
Approved |
CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # |
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| |
Call Number |
UA @ lucian @ c:irua:12189 |
Serial |
2518 |
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| Permanent link to this record |
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Author |
De Backer, L.A.; Vos, W.; de Backer, J.; Van Holsbeke, C.; Vinchurkar, S.; de Backer, W. |
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| |
Title |
The acute effect of budesonide/formoterol in COPD : a multi-slice computed tomography and lung function study |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
European Respiratory Journal |
Abbreviated Journal |
Eur Respir J |
|
| |
Volume |
40 |
Issue |
2 |
Pages |
298-305 |
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| |
Keywords |
A1 Journal article; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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| |
Abstract |
The Global Initiative for Chronic Obstructive Lung Disease (GOLD) classification of chronic obstructive pulmonary disease (COPD) does not always match with other clinical disease descriptors such as exacerbation frequency and quality of life, indicating that forced expiratory volume in 1 s (FEV1) is not a perfect descriptor of the disease. The aim of this study was to find out whether changes in airway geometry after inhalation of the most commonly used inhalation therapy in severe COPD can more adequately be described with an image-based approach than with spirometry. 10 COPD GOLD stage III patients were assessed in a double-blind crossover study. Airway volumes were analysed using segmentation of multi-slice computed tomography (MSCT) images; airway resistance was determined using computational fluid dynamics (CFD). Distal airway volume significantly increased (p=0.011) in patients 4 h after receiving a budesonide/formoterol combination from 9.6+/-4.67 cm(3) to 10.14+/-4.81 cm(3). Also CFD-determined airway resistance significantly decreased (p=0.047) from 0.051+/-0.021 kPa.s.L-1 to 0.043+/- 0.019 kPa.s.L-1. None of the lung function parameters showed a significant change. Only functional residual capacity (FRC) showed a trend to decline (p=0.056). Only the image-based parameters were able to predict the visit at which the combination product was administered. This study showed that imaging is a sensitive, complementary tool to describe changes in airway structure. |
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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 |
Copenhagen |
Editor |
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| |
Language |
|
Wos |
000307291700006 |
Publication Date |
2011-12-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0903-1936;1399-3003; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
10.569 |
Times cited |
37 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: 10.569; 2012 IF: 6.355 |
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| |
Call Number |
UA @ lucian @ c:irua:101113 |
Serial |
3568 |
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| Permanent link to this record |
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Author |
Zhang, S.; Sahin, H.; Torun, E.; Peeters, F.; Martien, D.; DaPron, T.; Dilley, N.; Newman, N. |
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Title |
Fundamental mechanisms responsible for the temperature coefficient of resonant frequency in microwave dielectric ceramics |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of the American Ceramic Society |
Abbreviated Journal |
J Am Ceram Soc |
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| |
Volume |
100 |
Issue |
100 |
Pages |
1508-1516 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The temperature coefficient of resonant frequency ((f)) of a microwave resonator is determined by three materials parameters according to the following equation: (f)=-(1/2 (epsilon) + 1/2 + (L)), where (L), (epsilon), and are defined as the linear temperature coefficients of the lattice constant, dielectric constant, and magnetic permeability, respectively. We have experimentally determined each of these parameters for Ba(Zn1/3Ta2/3)O-3, 0.8 at.% Ni-doped Ba(Zn1/3Ta2/3)O-3, and Ba(Ni1/3Ta2/3)O-3 ceramics. These results, in combination with density functional theory calculations, have allowed us to develop a much improved understanding of the fundamental physical mechanisms responsible for the temperature coefficient of resonant frequency, (f). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Columbus, Ohio |
Editor |
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| |
Language |
|
Wos |
000399610800034 |
Publication Date |
2017-02-14 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0002-7820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.841 |
Times cited |
6 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.841 |
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| |
Call Number |
UA @ lucian @ c:irua:143682 |
Serial |
4597 |
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| Permanent link to this record |
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Author |
Van der Donck, M.; Peeters, F.M.; Van Duppen, B. |
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Title |
Comment on “Creating in-plane pseudomagnetic fields in excess of 1000 T by misoriented stacking in a graphene bilayer” |
Type |
Editorial |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
247401 |
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| |
Keywords |
Editorial; Condensed Matter Theory (CMT) |
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| |
Abstract |
In a recent paper [Phys. Rev. B 89, 125418 (2014)], the authors argue that it is possible to map the electronic properties of twisted bilayer graphene to those of bilayer graphene in an in-plane magnetic field. However, their description of the low-energy dynamics of twisted bilayer graphene is restricted to the extended zone scheme and therefore neglects the effects of the superperiodic structure. If the energy spectrum is studied in the supercell Brillouin zone, we find that the comparison with an in-plane magnetic field fails because (i) the energy spectra of the two situations exhibit different symmetries and (ii) the low-energy spectra are very different. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
Amer physical soc |
Place of Publication |
College pk |
Editor |
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| |
Language |
|
Wos |
000377802200009 |
Publication Date |
2016-06-14 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:134601 |
Serial |
4151 |
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| Permanent link to this record |
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Author |
Van Pottelberge, R.; Zarenia, M.; Peeters, F.M. |
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| |
Title |
Comment on “Impurity spectra of graphene under electric and magnetic fields” |
Type |
Editorial |
| |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
97 |
Issue |
20 |
Pages |
207403 |
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| |
Keywords |
Editorial; Condensed Matter Theory (CMT) |
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| |
Abstract |
In a recent paper [Phys. Rev. B 89, 155403 (2014)], the authors investigated the spectrum of a Coulomb impurity in graphene in the presence of magnetic and electric fields using the coupled series expansion approach. In the first part of their paper, they investigated how Coulomb impurity states collapse in the presence of a perpendicular magnetic field. We argue that the obtained spectrum does not give information about the atomic collapse and that their interpretation of the spectrum regarding atomic collapse is not correct. We also argue that the obtained results are only valid up to the dimensionless charge vertical bar alpha vertical bar = 0.5 and, to obtain correct results for alpha > 0.5, a proper regularization of the Coulomb interaction is required. Here we present the correct numerical results for the spectrum for arbitrary values of alpha. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Amer physical soc |
Place of Publication |
College pk |
Editor |
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| |
Language |
|
Wos |
000433288800015 |
Publication Date |
2018-05-29 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
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 |
3.836 |
Times cited |
5 |
Open Access |
|
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| |
Notes |
; We thank Matthias Van der Donck for fruitful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem funding of the Flemish Government. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:152042UA @ admin @ c:irua:152042 |
Serial |
5017 |
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| Permanent link to this record |
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| |
|
Author |
Varykhalov, A.; Marchenko, D.; Sanchez-Barriga, J.; Scholz, M.R.; Verberck, B.; Trauzettel, B.; Wehling, T.O.; Carbone, C.; Rader, O. |
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| |
Title |
Intact dirac cones at broken sublattice symmetry : photoemission study of graphene on Ni and Co |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review X |
Abbreviated Journal |
Phys Rev X |
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| |
Volume |
2 |
Issue |
4 |
Pages |
041017-10 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The appearance of massless Dirac fermions in graphene requires two equivalent carbon sublattices of trigonal shape. While the generation of an effective mass and a band gap at the Dirac point remains an unresolved problem for freestanding extended graphene, it is well established by breaking translational symmetry by confinement and by breaking sublattice symmetry by interaction with a substrate. One of the strongest sublattice-symmetry-breaking interactions with predicted and measured band gaps ranging from 400 meV to more than 3 eV has been attributed to the interfaces of graphene with Ni and Co, which are also promising spin-filter interfaces. Here, we apply angle-resolved photoemission to epitaxial graphene on Ni (111) and Co(0001) to show the presence of intact Dirac cones 2.8 eV below the Fermi level. Our results challenge the common belief that the breaking of sublattice symmetry by a substrate and the opening of the band gap at the Dirac energy are in a straightforward relation. A simple effective model of a biased bilayer structure composed of graphene and a sublattice-symmetry-broken layer, corroborated by density-functional-theory calculations, demonstrates the general validity of our conclusions. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
College Park, Md |
Editor |
|
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| |
Language |
|
Wos |
000312703200001 |
Publication Date |
2012-12-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2160-3308; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.789 |
Times cited |
86 |
Open Access |
|
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| |
Notes |
; A. V. acknowledges helpful discussions with N. Sandler. This work was supported by SPP 1459 of the Deutsche Forschungsgemeinschaft. B. V. acknowledges support from the Research Foundation Flanders (FWO-Vlaanderen). B. T. and T. O. W. would like to thank the KITP at Santa Barbara for hospitality during the completion of this work. ; |
Approved |
Most recent IF: 12.789; 2012 IF: 6.711 |
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| |
Call Number |
UA @ lucian @ c:irua:105964 |
Serial |
1677 |
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| Permanent link to this record |
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| |
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Author |
De Clercq, M.; Moors, K.; Sankaran, K.; Pourtois, G.; Dutta, S.; Adelmann, C.; Magnus, W.; Sorée, B. |
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Title |
Resistivity scaling model for metals with conduction band anisotropy |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
3 |
Pages |
033801 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
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| |
Language |
|
Wos |
000426787600001 |
Publication Date |
2018-03-07 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
; The authors acknowledge the support by the Fonds National de la Recherche Luxembourg (ATTRACT Grant No. 7556175). ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:149866UA @ admin @ c:irua:149866 |
Serial |
4947 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Andelkovic, M.; Covaci, L.; Peeters, F.M. |
|
| |
Title |
DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
3 |
Pages |
034004 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
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| |
Language |
|
Wos |
000427822700002 |
Publication Date |
2018-03-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
27 |
Open Access |
|
|
| |
Notes |
; We acknowledge financial support from the graphene FLAG-ERA project TRANS2DTMD. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:150838UA @ admin @ c:irua:150838 |
Serial |
4964 |
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| Permanent link to this record |
| |
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| |
|
Author |
Kalashami, H.G.; Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Slippage dynamics of confined water in graphene oxide capillaries |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
7 |
Pages |
074004 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The permeation of water between neighboring graphene oxide (GO) flakes, i.e., 2D nanochannels, are investigated using a simple model for the GO membrane. We simulate the hydrophilic behavior of nanocapillaries and study the effect of surface charge on the dynamical properties of water flow and the influence of Na+ and Cl- ions on water permeation. Our approach is based on extensive equilibrium molecular dynamics simulations to obtain a better understanding of water permeation through charged nanochannels in the presence of ions. We found significant change in the slippage dynamics of confined water such as a profound increase in viscosity/slip length with increasing charges over the surface. The slip length decreases one order of magnitude (i.e., 1/30) with increasing density of surface charge, while it increases by a factor of 2 with ion concentration. We found that commensurability induced by nanoconfinement plays an important role on the intrinsic dynamical properties of water. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
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| |
Language |
|
Wos |
000439435200006 |
Publication Date |
2018-07-23 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; We acknowledge fruitful discussions with Andre K. Geim, Irina Grigorieva, and Rahul R. Nair. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:152409UA @ admin @ c:irua:152409 |
Serial |
5128 |
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| Permanent link to this record |
| |
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| |
|
Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
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| |
Title |
Doping of rhenium disulfide monolayers : a systematic first principles study |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
16 |
Issue |
31 |
Pages |
16771-16779 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
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| |
Language |
|
Wos |
000340075700048 |
Publication Date |
2014-07-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
58 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) 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-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:118742 |
Serial |
752 |
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| Permanent link to this record |
| |
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| |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
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| |
Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
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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 |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
|
|
| |
Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from 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 and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
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| Permanent link to this record |
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| |
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Author |
Devreese, J.T.; Verbist, G.; Peeters, F.M. |
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| |
Title |
Large bipolarons and high-Tc materials |
Type |
H3 Book chapter |
| |
Year |
1995 |
Publication |
|
Abbreviated Journal |
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| |
Volume |
|
Issue |
|
Pages |
385-391 |
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| |
Keywords |
H3 Book chapter; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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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 |
Cambridge University Press |
Place of Publication |
Cambridge |
Editor |
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| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
|
ISBN |
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Additional Links |
UA library record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:11700 |
Serial |
1778 |
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| Permanent link to this record |
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| |
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Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
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| |
Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
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| |
Language |
|
Wos |
000343072800042 |
Publication Date |
2014-09-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
43 |
Open Access |
|
|
| |
Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
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| Permanent link to this record |
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| |
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Author |
Verberck, B.; Okazaki, T.; Tarakina, N.V. |
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| |
Title |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
15 |
Issue |
41 |
Pages |
18108-18114 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. |
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Address |
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Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000325400600045 |
Publication Date |
2013-09-05 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
9 |
Open Access |
|
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| |
Notes |
; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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| |
Call Number |
UA @ lucian @ c:irua:112212 |
Serial |
2502 |
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| Permanent link to this record |
| |
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| |
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Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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| |
Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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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 |
Cambridge |
Editor |
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| |
Language |
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Wos |
000329926700040 |
Publication Date |
2013-12-03 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
|
|
| |
Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
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| Permanent link to this record |
| |
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| |
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Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
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| |
Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000334602900052 |
Publication Date |
2014-03-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
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| Permanent link to this record |
| |
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| |
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Author |
Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M. |
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| |
Title |
Realization of a p-n junction in a single layer boron-phosphide |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
13013-13020 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering. |
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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 |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000354195300065 |
Publication Date |
2015-04-16 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
104 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. 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. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
|
| |
Call Number |
c:irua:126394 |
Serial |
2835 |
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| Permanent link to this record |
| |
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| |
|
Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
|
| |
Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
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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 |
Cambridge |
Editor |
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|
| |
Language |
|
Wos |
000323520600029 |
Publication Date |
2013-07-16 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
|
| |
Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
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| Permanent link to this record |
| |
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| |
|
Author |
Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S. |
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| |
Title |
The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
14 |
Issue |
4 |
Pages |
1463-1467 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000298754500018 |
Publication Date |
2011-11-21 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
67 |
Open Access |
|
|
| |
Notes |
; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.123; 2012 IF: 3.829 |
|
| |
Call Number |
UA @ lucian @ c:irua:96266 |
Serial |
3578 |
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| Permanent link to this record |
| |
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| |
|
Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
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| |
Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
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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 |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000349616400080 |
Publication Date |
2015-01-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
|
|
| |
Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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| |
Call Number |
c:irua:123218 |
Serial |
3592 |
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| Permanent link to this record |
| |
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| |
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Author |
Mlinar, V.; Peeters, F.M. |
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| |
Title |
A three-dimensional model for artificial atoms and molecules: influence of substrate orientation and magnetic field dependence |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
| |
Volume |
17 |
Issue |
35 |
Pages |
3687-3695 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000249080100013 |
Publication Date |
2007-07-16 |
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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 |
|
|
| |
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
7 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:66124 |
Serial |
3653 |
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| Permanent link to this record |
| |
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| |
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Author |
Yang, W.; Misko, V.R.; Nelissen, K.; Kong, M.; Peeters, F.M. |
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| |
Title |
Using self-driven microswimmers for particle separation |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Soft matter |
Abbreviated Journal |
Soft Matter |
|
| |
Volume |
8 |
Issue |
19 |
Pages |
5175-5179 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for the separation of binary mixtures of colloids. We revealed different regimes of separation, including one with a velocity inversion. Our findings could be of use for various biological and medical applications. |
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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 |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000303208700009 |
Publication Date |
2012-03-26 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1744-683X;1744-6848; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.889 |
Times cited |
45 |
Open Access |
|
|
| |
Notes |
; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-V1) (Belgium), the National Natural Science Foundation of China (No. 11047111), the State Key Program of National Natural Science of China (No. 51135007), the Research Fund for the Doctoral Program of Higher Education of China (No. 20111415120002), and the Major State Basic Research Development Program of China (973) (No. 2009CB724201). ; |
Approved |
Most recent IF: 3.889; 2012 IF: 3.909 |
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| |
Call Number |
UA @ lucian @ c:irua:98326 |
Serial |
3826 |
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| Permanent link to this record |
| |
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| |
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Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
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| |
Title |
A first-principles study of stable few-layer penta-silicene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
18 |
Issue |
18 |
Pages |
18486-18492 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. |
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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 |
Cambridge |
Editor |
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| |
Language |
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Wos |
000379486200077 |
Publication Date |
2016-06-15 |
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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 |
42 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ lucian @ c:irua:134942 |
Serial |
4132 |
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| Permanent link to this record |
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| |
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Author |
Meng, X.; Pant, A.; Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Wu, K.; Yang, S.; Suslu, A.; Peeters, F.M.; Tongay, S.; |
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| |
Title |
Engineering excitonic dynamics and environmental stability of post-transition metal chalcogenides by pyridine functionalization technique |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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| |
Volume |
7 |
Issue |
7 |
Pages |
17109-17115 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
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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 |
Cambridge |
Editor |
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| |
Language |
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Wos |
http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf |
Publication Date |
2015-09-24 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.367 |
Times cited |
11 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: 7.367; 2015 IF: 7.394 |
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| |
Call Number |
UA @ lucian @ c:irua:129434 |
Serial |
4175 |
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| Permanent link to this record |
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| |
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Author |
Çakir, D.; Peeters, F.M. |
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| |
Title |
Fluorographane : a promising material for bipolar doping of MoS2 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
17 |
Issue |
17 |
Pages |
27636-27641 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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| |
Language |
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Wos |
000363193800043 |
Publication Date |
2015-09-25 |
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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 |
7 |
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 (TRGrid 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. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
|
| |
Call Number |
UA @ lucian @ c:irua:129477 |
Serial |
4182 |
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| Permanent link to this record |
| |
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| |
|
Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
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| |
Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
27742-27749 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
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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 |
Cambridge |
Editor |
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| |
Language |
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Wos |
000363193800055 |
Publication Date |
2015-09-25 |
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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 |
83 |
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 Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
|
| Permanent link to this record |
