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Records |
Links |
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Author |
Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
118 |
Issue |
8 |
Pages |
4460-4464 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination. |
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Corporate Author |
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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 |
000332188100069 |
Publication Date |
2014-01-22 |
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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 |
1932-7447; 1932-7455 |
ISBN  |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.536 |
Times cited |
16 |
Open Access |
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| |
Notes |
; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ; |
Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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| |
Call Number |
UA @ lucian @ c:irua:128874 |
Serial |
4600 |
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| Permanent link to this record |
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Author |
Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M. |
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| |
Title |
Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
95 |
Issue |
95 |
Pages |
125415 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed. |
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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 |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000396013400005 |
Publication Date |
2017-03-11 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
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 |
29 |
Open Access |
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| |
Notes |
; The authors acknowledge useful discussions with L. Wirtz and A. Molina-Sanchez. This work was supported by the Methusalem program and the Fonds voor Wetenschappelijk Onderzoek-Vlaanderen. Computational resources were provided by 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: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:142444 |
Serial |
4603 |
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| Permanent link to this record |
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Author |
Petrovic, M.D.; Peeters, F.M. |
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| |
Title |
Quantum transport in graphene Hall bars : effects of side gates |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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| |
Volume |
257 |
Issue |
257 |
Pages |
20-26 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Quantum electron transport in side-gated graphene Hall bars is investigated in the presence of quantizing external magnetic fields. The asymmetric potential of four side-gates distorts the otherwise flat bands of the relativistic Landau levels, and creates new propagating states in the Landau spectrum (i.e. snake states). The existence of these new states leads to an interesting modification of the bend and Hall resistances, with new quantizing plateaus appearing in close proximity of the Landau levels. The electron guiding in this system can be understood by studying the current density profiles of the incoming and outgoing modes. From the fact that guided electrons fully transmit without any backscattering (similarly to edge states), we are able to analytically predict the values of the quantized resistances, and they match the resistance data we obtain with our numerical (tight-binding) method. These insights in the electron guiding will be useful in predicting the resistances for other side-gate configurations, and possibly in other system geometries, as long as there is no backscattering of the guided 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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000401101400005 |
Publication Date |
2017-04-02 |
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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 |
|
Edition |
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| |
ISSN |
0038-1098 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
1.554 |
Times cited |
|
Open Access |
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| |
Notes |
; This work was supported by the Methusalem programme of the Flemish government. One of us (F. M. Peeters) acknowledges correspondence with K. Novoselov. ; |
Approved |
Most recent IF: 1.554 |
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| |
Call Number |
UA @ lucian @ c:irua:143761 |
Serial |
4604 |
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| Permanent link to this record |
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Author |
Lindell, L.; Çakir, D.; Brocks, G.; Fahlman, M.; Braun, S. |
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Title |
Role of intrinsic molecular dipole in energy level alignment at organic interfaces |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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| |
Volume |
102 |
Issue |
22 |
Pages |
223301 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The energy level alignment in metal-organic and organic-organic junctions of the widely used materials tris-(8-hydroxyquinoline) aluminum (Alq(3)) and 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) is investigated. The measured alignment schemes for single and bilayer films of Alq(3) and NTCDA are interpreted with the integer charge transfer (ICT) model. Single layer films of Alq(3) feature a constant vacuum level shift of similar to 0.2-0.4 eV in the absence of charge transfer across the interface. This finding is attributed to the intrinsic dipole of the Alq(3) molecule and (partial) ordering of the molecules at the interfaces. The vacuum level shift changes the onset of Fermi level pinning, as it changes the energy needed for equilibrium charge transfer across the interface. (C) 2013 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000320621600081 |
Publication Date |
2013-06-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.411 |
Times cited |
22 |
Open Access |
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| |
Notes |
; We acknowledge funding from the European Community's Framework Programme under Grant No. FP7-NMP-228424 of the MINOTOR project as well as a project grant from the Swedish Energy Agency, STEM. ; |
Approved |
Most recent IF: 3.411; 2013 IF: 3.515 |
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| |
Call Number |
UA @ lucian @ c:irua:128323 |
Serial |
4605 |
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| Permanent link to this record |
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Author |
Hacimustafaoglu, M.; Celebi, S.; Bozdemir, S.E.; Ozgur, T.; Ozcan, I.; Guray, A.; Çakir, D. |
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Title |
RSV frequency in children below 2 years hospitalized for lower respiratory tract infections |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Turkish Journal Of Pediatrics |
Abbreviated Journal |
Turkish J Pediatr |
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| |
Volume |
55 |
Issue |
2 |
Pages |
130-139 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Respiratory syncytial virus (RSV) is the most frequent agent of acute lower respiratory diseases and creates a significant burden of disease in children under 5 years all over the world. RSV causes severe lower respiratory tract infections (LRTI) that require hospitalization, especially in children <= 2 years. The aim of this study was to determine the incidence of RSV in children <= 2 years of age hospitalized for LRTI. Children <= 2 years of age hospitalized for one year for LRTI in the three largest hospitals of Bursa City Center, Turkey were evaluated. These three hospitals comprise 67.5% of all child beds in central Bursa, so this study allows us to evaluate the total disease burden and hospitalization incidence in central Bursa. Nasal swabs of the children were evaluated with RSV RespiStrip (Coris Bioconcept Organization). A total of 671 children were hospitalized for LRTI, and 254 (37.9%) had at least one hospitalization that was positive for RSV. Of all patients with LRTI, 54.8% (368/671) were hospitalized for acute bronchiolitis, while 45.2% (303/671) were hospitalized for pneumonia. Of patients with acute bronchiolitis or pneumonia, 41% (151/368) and 34% (103/303) were RSV+, respectively. Of RSV+ hospitalized children, 59.5% (151/254) were diagnosed as acute bronchiolitis and 40.5% (103/254) as pneumonia. The annual incidences of hospitalization due to LRTI, acute bronchiolitis and pneumonia were 20.5/1000, 11.2/1000 and 9.3/1000, respectively, in children <= 2 years of age. The annual incidences of hospitalization due to RSV+ LRTI, acute bronchiolitis and pneumonia were found as 7.8/1000, 4.6/1000 and 3.2/1000, respectively, in children <= 2 years of age. More than one-third of all children hospitalized with LRTI (38.3%, n=257) were in the 0-3 months age group. Compared to other age groups, RSV positivity was highest in that age group for acute bronchiolitis (57%), pneumonia (39.5%) and also total children with LRTI (47.9%). RSV is a very important cause of lower respiratory infections in children <= 2 years of age and occurred most frequently in those 0-3 months of age in our study. Since there is no other study assessing the annual hospitalization incidence of RSV+ LRTIs in one city in Turkey, our study has unique importance for providing valuable statistical data about RSV+ LRTIs. |
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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 |
Ankara |
Editor |
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Language |
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Wos |
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Publication Date |
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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 |
0041-4301 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.32 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 0.32; 2013 IF: 0.339 |
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Call Number |
UA @ lucian @ c:irua:128325 |
Serial |
4606 |
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| Permanent link to this record |
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Author |
Petrovic, M.D.; Milovanović, S.P.; Peeters, F.M. |
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Title |
Scanning gate microscopy of magnetic focusing in graphene devices : quantum versus classical simulation |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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| |
Volume |
28 |
Issue |
28 |
Pages |
185202 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
We compare classical versus quantum electron transport in recently investigated magnetic focusing devices (Bhandari et al 2016 Nano Lett. 16 1690) exposed to the perturbing potential of a scanning gate microscope (SGM). Using the Landauer-Buttiker formalism for a multi-terminal device, we calculate resistance maps that are obtained as the SGM tip is scanned over the sample. There are three unique regimes in which the scanning tip can operate (focusing, repelling, and mixed regime) which are investigated. Tip interacts mostly with electrons with cyclotron trajectories passing directly underneath it, leaving a trail of modified current density behind it. Other (indirect) trajectories become relevant when the tip is placed near the edges of the sample, and current is scattered between the tip and the edge. We point out that, in contrast to SGM experiments on gapped semiconductors, the STM tip can induce a pn junction in graphene, which improves contrast and resolution in SGM. We also discuss possible explanations for spatial asymmetry of experimentally measured resistance maps, and connect it with specific configurations of the measuring probes. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000399273800001 |
Publication Date |
2017-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.44 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government. ; |
Approved |
Most recent IF: 3.44 |
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Call Number |
UA @ lucian @ c:irua:143639 |
Serial |
4607 |
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| Permanent link to this record |
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Author |
De Beule, C.; Zarenia, M.; Partoens, B. |
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Title |
Transmission in graphene-topological insulator heterostructures |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
95 |
Issue |
95 |
Pages |
115424 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi2Se3-like topological insulator. We present a low-energy model for the graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers, and show that its features can be understood from antiresonances in the transmission probability. |
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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 |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000399216700004 |
Publication Date |
2017-03-22 |
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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 |
3.836 |
Times cited |
4 |
Open Access |
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Notes |
; The authors would like to thank B. Van Duppen for interesting discussions. This work was supported by the Flemish Research Foundation (FWO) through the Aspirant Fellowship of Christophe De Beule. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:143652 |
Serial |
4609 |
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| Permanent link to this record |
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Author |
de Sousa, G.O.; da Costa, D.R.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
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Title |
Unusual quantum confined Stark effect and Aharonov-Bohm oscillations in semiconductor quantum rings with anisotropic effective masses |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
95 |
Issue |
95 |
Pages |
205414 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The effects of external electric and magnetic fields on the energy spectrum of quantum rings made out of a bidimensional semiconductor material with anisotropic band structures are investigated within the effective-mass model. The interplay between the effective-mass anisotropy and the radial confinement leads to wave functions that are strongly localized at two diametrically opposite regions where the kinetic energy is lowest due to the highest effective mass. We show that this quantum phenomenon has clear consequences on the behavior of the energy states in the presence of applied in-plane electric fields and out-of-plane magnetic fields. In the former, the quantum confined Stark effect is observed with either linear or quadratic shifts, depending on the direction of the applied field. As for the latter, the usual Aharonov-Bohm oscillations are not observed for a circularly symmetric confining potential, however they can be reinstated if an elliptic ring with an appropriate aspect ratio is chosen. |
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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 |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000401230600007 |
Publication Date |
2017-05-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
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 |
19 |
Open Access |
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| |
Notes |
; This work was financially supported by CNPq under the PRONEX/FUNCAP grants, CAPES Foundation, the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:143746 |
Serial |
4610 |
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| Permanent link to this record |
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Author |
Gillis, S.; Jaykka, J.; Milošević, M.V. |
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Title |
Vortex states in mesoscopic three-band superconductors |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
89 |
Issue |
2 |
Pages |
024512 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using multicomponent Ginzburg-Landau simulations, we show a plethora of vortex states possible in mesoscopic three-band superconductors. We find that mesoscopic confinement stabilizes chiral states, with nontrivial phase differences between the band condensates, as the ground state of the system. As a consequence, we report the broken-symmetry vortex states, the chiral states where vortex cores in different band condensates do not coincide (split-core vortices), as well as fractional-flux vortex states with broken time-reversal symmetry. |
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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 |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000333653800001 |
Publication Date |
2014-01-24 |
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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 |
1098-0121; 1550-235x |
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 |
26 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO). Critical remarks of Lucia Komendova are gratefully acknowledged. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:128885 |
Serial |
4611 |
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| Permanent link to this record |
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Author |
Zarenia, M.; Neilson, D.; Partoens, B.; Peeters, F.M. |
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Title |
Wigner crystallization in transition metal dichalcogenides : a new approach to correlation energy |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
95 |
Issue |
95 |
Pages |
115438 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on an interpolation between two limits, a random phase approximation at high densities and a classical approach at low densities which gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. The two-valley 2DEG model is introduced to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). We study the zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs. Consistent with QMC, we find that electrons crystallize at r(s) = 31 in one-valley 2DEG. For two valleys, we predict Wigner crystallization at r(s) = 30, implying that valley degeneracy has little effect on the critical r(s), in contrast to an earlier claim. |
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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 |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000399141200003 |
Publication Date |
2017-03-30 |
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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 |
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 |
18 |
Open Access |
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| |
Notes |
; This work was partially supported by the Flanders Research Foundation (FWO) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:142428 |
Serial |
4613 |
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| Permanent link to this record |
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Author |
Cavalcante, L.S.; Chaves, A.; da Costa, D.R.; Farias, G.A.; Peeters, F.M. |
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| |
Title |
All-strain based valley filter in graphene nanoribbons using snake states |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
94 |
Issue |
7 |
Pages |
075432 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
A pseudomagnetic field kink can be realized along a graphene nanoribbon using strain engineering. Electron transport along this kink is governed by snake states that are characterized by a single propagation direction. Those pseudomagnetic fields point towards opposite directions in the K and K' valleys, leading to valley polarized snake states. In a graphene nanoribbon with armchair edges this effect results in a valley filter that is based only on strain engineering. We discuss how to maximize this valley filtering by adjusting the parameters that define the stress distribution along the graphene ribbon. |
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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 |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000381889300002 |
Publication Date |
2016-08-23 |
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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 |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
|
|
| |
Notes |
; Discussions with R. Grassi are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq), under the PRONEX/FUNCAP and Science Without Borders (SWB) programs, CAPES, the Lemann Foundation, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:144667 |
Serial |
4639 |
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| Permanent link to this record |
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| |
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Author |
Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F.M. |
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| |
Title |
Anisotropic electronic, mechanical, and optical properties of monolayer WTe2 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
119 |
Issue |
7 |
Pages |
074307 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (T-d phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the T-d phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G(0)W(0) calculations, we predict that the absorption spectrum of T-d-WTe2 monolayer is strongly direction dependent and tunable by tensile strain. (C) 2016 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000375158000022 |
Publication Date |
2016-02-19 |
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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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
62 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-V1) 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). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. S.C. and A.R. acknowledge the financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), and AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, H2020-NMP-2014 project MOSTOPHOS, GA No. SEP-210187476, and COST Action MP1306 (EUSpec). S.C. acknowledges the support from The Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 2.068 |
|
| |
Call Number |
UA @ lucian @ c:irua:144747 |
Serial |
4640 |
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| Permanent link to this record |
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| |
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Author |
Yang, W.; Misko, V.R.; Tempère, J.; Kong, M.; Peeters, F.M. |
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| |
Title |
Artificial living crystals in confined environment |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
|
| |
Volume |
95 |
Issue |
6 |
Pages |
062602 |
|
| |
Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Similar to the spontaneous formation of colonies of bacteria, flocks of birds, or schools of fish, “living crystals” can be formed by artificial self-propelled particles such as Janus colloids. Unlike usual solids, these “crystals” are far from thermodynamic equilibrium. They fluctuate in time forming a crystalline structure, breaking apart and re-forming again. We propose a method to stabilize living crystals by applying a weak confinement potential that does not suppress the ability of the particles to perform self-propelled motion, but it stabilizes the structure and shape of the dynamical clusters. This gives rise to such configurations of living crystals as “living shells” formed by Janus colloids. Moreover, the shape of the stable living clusters can be controlled by tuning the potential strength. Our proposal can be verified experimentally with either artificial microswimmers such as Janus colloids, or with living active matter. |
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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 |
|
Wos |
000402667600006 |
Publication Date |
2017-06-06 |
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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 |
2470-0045;2470-0053; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.366 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Research Foundation (FWO-Vl) (Belgium), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), and the Research Fund of the University of Antwerp. W.Y. acknowledges the support from the National Natural Science Foundation of China under Grants No. 11204199 and No. 51135007, the China Scholarship Council, the 131 project and the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi, and a project under Grant No. 2016-096 by Shanxi Scholarship Council of China. ; |
Approved |
Most recent IF: 2.366 |
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| |
Call Number |
UA @ lucian @ c:irua:144205 |
Serial |
4641 |
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| Permanent link to this record |
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Author |
Abeysinghe, D.; Smith, M.D.; Yeon, J.; Tran, T.T.; Sena, R.P.; Hadermann, J.; Halasyamani, P.S.; zur Loye, H.-C. |
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| |
Title |
Crystal growth and structure analysis of Ce-18-W-10-O-57 : a complex oxide containing tungsten in an unusual trigonal prismatic coordination environment |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
Inorg Chem |
|
| |
Volume |
56 |
Issue |
5 |
Pages |
2566-2575 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The noncentrosymmetric tungstate oxide, Ce18W10O57) was synthesized for the first time as high-quality single crystals via the molten chloride flux method and structurally characterized by single-crystal X-ray diffraction. The compound is a structural analogue to the previously reported La18W10O57, which crystallizes in the hexagonal space group P (6) over bar 2c. The +3 oxidation state of cerium in Ce18W10O57 was achieved via the in situ reduction of Ce(IV) to Ce(III) using Zn metal. The structure consists of both isolated and face-shared WO6 octahedra and, surprisingly, isolated WO6 trigonal prisms. A careful analysis of the packing arrangement in the structure makes it possible to explain the unusual structural architecture of Ce18W10O57, which is described in detail. The temperature-dependent magnetic susceptibility of Ce18W10O57 indicates that the cerium(III) f(1) cations do not order magnetically and exhibit simple paramagnetic behavior. The SHG efficiency of Ln(18)W(10)O(57) (Ln = La, Ce) was measured as a function of particle size, and both compounds were found to be SHG active with efficiency approximately equal to that of alpha-SiO2. |
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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 |
Easton, Pa |
Editor |
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Language |
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Wos |
000395847300026 |
Publication Date |
2017-02-15 |
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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 |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.857 |
Times cited |
9 |
Open Access |
Not_Open_Access |
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| |
Notes |
; Financial support for this work was provided by the National Science Foundation under DMR-1301757 and is gratefully acknowledged. T.T.T. and P.S.H. thank the Welch Foundation (Grant E-1457) and NSF-DMR-1503573. ; |
Approved |
Most recent IF: 4.857 |
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| |
Call Number |
UA @ lucian @ c:irua:142449 |
Serial |
4643 |
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| Permanent link to this record |
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Author |
Hoang, D.-Q.; Korneychuk, S.; Sankaran, K.J.; Pobedinskas, P.; Drijkoningen, S.; Turner, S.; Van Bael, M.K.; Verbeeck, J.; Nicley, S.S.; Haenen, K. |
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| |
Title |
Direct nucleation of hexagonal boron nitride on diamond : crystalline properties of hBN nanowalls |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
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| |
Volume |
127 |
Issue |
|
Pages |
17-24 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Hexagonal boron nitride (hBN) nanowalls were deposited by unbalanced radio frequency sputtering on (100)-oriented silicon, nanocrystalline diamond films, and amorphous silicon nitride (Si3N4) membranes. The hBN nanowall structures were found to grow vertically with respect to the surface of all of the substrates. To provide further insight into the nucleation phase and possible lattice distortion of the deposited films, the structural properties of the different interfaces were characterized by transmission electron microscopy. For Si and Si3N4 substrates, turbostratic and amorphous BN phases form a clear transition zone between the substrate and the actual hBN phase of the bulk nanowalls. However, surprisingly, the presence of these phases was suppressed at the interface with a nanocrystalline diamond film, leading to a direct coupling of hBN with the diamond surface, independent of the vertical orientation of the diamond grain. To explain these observations, a growth mechanism is proposed in which the hydrogen terminated surface of the nanocrystalline diamond film leads to a rapid formation of the hBN phase during the initial stages of growth, contrary to the case of Si and Si3N4 substrates. (C) 2017 Acta Materialia Inc. Published by 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 |
Oxford |
Editor |
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Language |
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Wos |
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Publication Date |
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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 |
1359-6454 |
ISBN |
|
Additional Links |
UA library record; ; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.301 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 5.301 |
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| |
Call Number |
UA @ lucian @ c:irua:142398 |
Serial |
4645 |
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| Permanent link to this record |
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Author |
Zebrowski, D.P.; Peeters, F.M.; Szafran, B. |
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| |
Title |
Driven spin transitions in fluorinated single- and bilayer-graphene quantum dots |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Semiconductor science and technology |
Abbreviated Journal |
Semicond Sci Tech |
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| |
Volume |
32 |
Issue |
6 |
Pages |
065016 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Spin transitions driven by a periodically varying electric potential in dilute fluorinated graphene quantum dots are investigated. Flakes of monolayer graphene as well as electrostatic electron traps induced in bilayer graphene are considered. The stationary states obtained within the tight-binding approach are used as the basis for description of the system dynamics. The dilute fluorination of the top layer lifts the valley degeneracy of the confined states and attenuates the orbital magnetic dipole moments due to current circulation within the flake. The spin-orbit coupling introduced by the surface deformation of the top layer induced by the adatoms allows the spin flips to be driven by the AC electric field. For the bilayer quantum dots the spin flip times is substantially shorter than the spin relaxation. Dynamical effects including many-photon and multilevel transitions are also discussed. |
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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 |
London |
Editor |
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Language |
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Wos |
000402405800007 |
Publication Date |
2017-04-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0268-1242 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
2.305 |
Times cited |
|
Open Access |
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| |
Notes |
; This work was supported by the National Science Centre according to decision DEC-2013/11/B/ST3/03837 and by the Flemish Science Foundation (FWO-VL). ; |
Approved |
Most recent IF: 2.305 |
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| |
Call Number |
UA @ lucian @ c:irua:144238 |
Serial |
4646 |
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| Permanent link to this record |
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Author |
Neyts, E.C.; Bal, K.M. |
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| |
Title |
Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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| |
Volume |
14 |
Issue |
6 |
Pages |
e1600158 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this 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 |
Weinheim |
Editor |
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Language |
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Wos |
000403699900013 |
Publication Date |
2016-11-08 |
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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 |
|
Series Issue |
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Edition |
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| |
ISSN |
1612-8850 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.846 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.846 |
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| |
Call Number |
UA @ lucian @ c:irua:144210 |
Serial |
4647 |
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| Permanent link to this record |
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Author |
Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M. |
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| |
Title |
Electric-and magnetic-field dependence of the electronic and optical properties of phosphorene quantum dots |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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| |
Volume |
28 |
Issue |
8 |
Pages |
085702 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Recently, black phosphorus quantum dots were fabricated experimentally. Motivated by these experiments, we theoretically investigate the electronic and optical properties of rectangular phosphorene quantum dots (RPQDs) in the presence of an in-plane electric field and a perpendicular magnetic field. The energy spectra and wave functions of RPQDs are obtained numerically using the tight-binding approach. We find edge states within the band gap of the RPQD which are well separated from the bulk states. In an undoped RPQD and for in-plane polarized light, due to the presence of well-defined edge states, we find three types of optical transitions which are between the bulk states, between the edge and bulk states, and between the edge states. The electric and magnetic fields influence the bulk-to-bulk, edge-to-bulk, and edge-to- edge transitions differently due to the different responses of bulk and edge states to these fields. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000403100700001 |
Publication Date |
2017-01-03 |
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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 |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.44 |
Times cited |
32 |
Open Access |
|
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| |
Notes |
; This work was financially supported by the China Scholarship Council (CSC), the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant Nos. 11304316 and 11574319), and by the Chinese Academy of Sciences (CAS). ; |
Approved |
Most recent IF: 3.44 |
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| |
Call Number |
UA @ lucian @ c:irua:144325 |
Serial |
4648 |
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| Permanent link to this record |
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Author |
Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Electric-field-induced structural changes in water confined between two graphene layers |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
94 |
Issue |
4 |
Pages |
045436 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field. |
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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 |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000381485200005 |
Publication Date |
2016-07-27 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:144684 |
Serial |
4649 |
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| Permanent link to this record |
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Author |
Zhang, L.; Batuk, D.; Chen, G.; Tarascon, J.-M. |
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| |
Title |
Electrochemically activated MnO as a cathode material for sodium-ion batteries |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Electrochemistry communications |
Abbreviated Journal |
Electrochem Commun |
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| |
Volume |
77 |
Issue |
|
Pages |
81-84 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Besides classical electrode materials pertaining to Li-ion batteries, recent interest has been devoted to pairs of active redox composites having a redox center and an intercalant source. Taking advantage of the NaPFG salt decomposition above 4.2 V. we extrapolate this concept to the electrochemical in situ preparation of F-based MnO composite electrodes for Na-ion batteries. Such electrodes exhibit a reversible discharge capacity of 145 mAh g(-1) at room temperature. The amorphization of pristine MnO electrode after activation is attributed to the electrochemical grinding effect caused by substantial atomic migration and lattice strain build-up upon cycling. (C) 2017 Elsevier B.V. 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 |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000399510400019 |
Publication Date |
2017-02-28 |
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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 |
1388-2481 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.396 |
Times cited |
8 |
Open Access |
OpenAccess |
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| |
Notes |
; This work was partially supported by the Hong Kong Research Grants Council under the General Research Fund Project #611213. L.Z. thanks the HKUST for his Postgraduate Studentship. ; |
Approved |
Most recent IF: 4.396 |
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| |
Call Number |
UA @ lucian @ c:irua:143648 |
Serial |
4650 |
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| Permanent link to this record |
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| |
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Author |
Hoang, D.-Q.; Pobedinskas, P.; Nicley, S.S.; Turner, S.; Janssens, S.D.; Van Bael, M.K.; D'Haen, J.; Haenen, K. |
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| |
Title |
Elucidation of the Growth Mechanism of Sputtered 2D Hexagonal Boron Nitride Nanowalls |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
|
| |
Volume |
16 |
Issue |
7 |
Pages |
3699-3708 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Hexagonal boron nitride nanowall thin films were deposited on Si(100) substrates using a Ar(51%)/N-2(44%)/H-2(5%) gas mixture by unbalanced radio frequency sputtering. The effects of various target-to-substrate distances, substrate temperatures, and substrate tilting angles were investigated. When the substrate is close to the target, hydrogen etching plays a significant role in the film growth, while the effect is negligible for films deposited at a farther distance. The relative quantity of defects was measured by a non-destructive infrared spectroscopy technique that characterized the hydrogen incorporation at dangling nitrogen bonds at defect sites in the deposited films. Despite the films deposited at different substrate tilting angles, the nanowalls of those films were found to consistently grow vertical to the substrate surface, independent of the tilting angle. This implies that chemical processes, rather than physical ones, govern the growth of the nanowalls. The results also reveal that the degree of nanowall crystallization is tunable by varying the growth parameters. Finally, evidence of hydrogen desorption during vacuum annealing is given based on measurements of infrared stretching (E-1u) and bending (A(2u)) modes of the optical phonons, and the H-N vibration mode. |
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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 |
|
Editor |
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| |
Language |
|
Wos |
000379456700020 |
Publication Date |
2016-05-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1528-7483 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.055 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 4.055 |
|
| |
Call Number |
UA @ lucian @ c:irua:144690 |
Serial |
4652 |
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| Permanent link to this record |
| |
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| |
|
Author |
Roesler, C.; Dissegna, S.; Rechac, V.L.; Kauer, M.; Guo, P.; Turner, S.; Ollegott, K.; Kobayashi, H.; Yamamoto, T.; Peeters, D.; Wang, Y.; Matsumura, S.; Van Tendeloo, G.; Kitagawa, H.; Muhler, M.; Llabres i Xamena, F.X.; Fischer, R.A. |
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| |
Title |
Encapsulation of bimetallic metal nanoparticles into robust zirconium-based metal-organic frameworks : evaluation of the catalytic potential for size-selective hydrogenation |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
|
| |
Volume |
23 |
Issue |
15 |
Pages |
3583-3594 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The realization of metal nanoparticles (NPs) with bimetallic character and distinct composition for specific catalytic applications is an intensively studied field. Due to the synergy between metals, most bimetallic particles exhibit unique properties that are hardly provided by the individual monometallic counterparts. However, as small-sized NPs possess high surface energy, agglomeration during catalytic reactions is favored. Sufficient stabilization can be achieved by confinement of NPs in porous support materials. In this sense, metal-organic frameworks (MOFs) in particular have gained a lot of attention during the last years; however, encapsulation of bimetallic species remains challenging. Herein, the exclusive embedding of preformed core-shell PdPt and RuPt NPs into chemically robust Zr-based MOFs is presented. Microstructural characterization manifests partial retention of the core-shell systems after successful encapsulation without harming the crystallinity of the microporous support. The resulting chemically robust NP@UiO-66 materials exhibit enhanced catalytic activity towards the liquid-phase hydrogenation of nitrobenzene, competitive with commercially used Pt on activated carbon, but with superior size-selectivity for sterically varied substrates. |
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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 |
Weinheim |
Editor |
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| |
Language |
|
Wos |
000397502900010 |
Publication Date |
2016-12-06 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0947-6539 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.317 |
Times cited |
13 |
Open Access |
Not_Open_Access |
|
| |
Notes |
; This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft (DFG). ; |
Approved |
Most recent IF: 5.317 |
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| |
Call Number |
UA @ lucian @ c:irua:142485 |
Serial |
4653 |
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| Permanent link to this record |
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| |
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Author |
van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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| |
Title |
Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
|
| |
Volume |
3 |
Issue |
1 |
Pages |
015001 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. Weinvestigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green's functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp(2)/sp(3) buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by similar to 50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp(3) hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp(2) bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a similar to 75% decrease for C. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
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| |
Language |
|
Wos |
000373936300021 |
Publication Date |
2016-01-06 |
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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 |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.937 |
Times cited |
19 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 6.937 |
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| |
Call Number |
UA @ lucian @ c:irua:144746 |
Serial |
4658 |
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| Permanent link to this record |
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| |
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Author |
De Dobbelaere, C.; Lourdes Calzada, M.; Bretos, I.; Jimenez, R.; Ricote, J.; Hadermann, J.; Hardy, A.; Van Bael, M.K. |
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| |
Title |
Gaining new insight into low-temperature aqueous photochemical solution deposited ferroelectric PbTiO3 films |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
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| |
Volume |
174 |
Issue |
|
Pages |
28-40 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The nature of the low-temperature photochemical assisted formation process of ferroelectric lead titanate (PbTiO3) films is studied in the present work. Films are obtained by the deposition of an aqueous solution containing citric acid based (citrato) metal ion complexes with intrinsic UV activity. This UV activity is crucial for the aqueous photochemical solution deposition (aqueous PCSD) route being used. UV irradiation enhances the early decomposition of organics and results in improved electrical properties for the crystalline oxide film, even if the film is crystallized at low temperature. GATR-FTIR shows that UV irradiation promotes the decomposition of organic precursor components, resulting in homogeneous films if applied in the right temperature window during film processing. The organic content, morphology and crystallinity of the irradiated films, achieved at different processing atmospheres and temperatures, is studied and eventually correlated to the functional behavior of the obtained films. This is an important issue, as crystalline films obtained at low temperatures often lack ferroelectric responses. In this work, the film prepared in pure oxygen at the very low temperature of 400 degrees C and after an optimized UV treatment presents a significant remanent polarization value of P-r = 8.8 mu C cm(-2). This value is attributed to the better crystallinity, the larger grain size and the reduced porosity obtained thanks to the early film crystallization effectively achieved through the UV treatment in oxygen. (C) 2016 Elsevier B.V. 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 |
Lausanne |
Editor |
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| |
Language |
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Wos |
000373865700005 |
Publication Date |
2016-03-16 |
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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 |
|
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| |
ISSN |
0254-0584 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.084 |
Times cited |
4 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 2.084 |
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| |
Call Number |
UA @ lucian @ c:irua:144729 |
Serial |
4659 |
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| Permanent link to this record |
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Author |
Zhang, F.; Chevalier, J.; Olagnon, C.; Batuk, M.; Hadermann, J.; Van Meerbeek, B.; Vleugels, J. |
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| |
Title |
Grain-boundary engineering for aging and slow-crack-growth resistant zirconia |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of dental research |
Abbreviated Journal |
J Dent Res |
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| |
Volume |
96 |
Issue |
7 |
Pages |
774-779 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Ceramic materials are prone to slow crack growth, resulting in strength degradation over time. Although yttria-stabilized zirconia (Y-TZP) ceramics have higher crack resistance than other dental ceramics, their aging susceptibility threatens their long-term performance in aqueous environments such as the oral cavity. Unfortunately, increasing the aging resistance of Y-TZP ceramics normally reduces their crack resistance. Our recently conducted systematic study of doping 3Y-TZP with various trivalent cations revealed that lanthanum oxide (La2O3) and aluminum oxide (Al2O3) have the most potent effect to retard the aging kinetics of 3Y-TZP. In this study, the crack-propagation behavior of La2O3 and Al2O3 co-doped 3Y-TZP ceramics was investigated by double-torsion methods. The grain boundaries were examined using scanning transmission electron microscopy and energy-dispersive spectroscopy (STEM-EDS). Correlating these analytic data with hydrothermal aging studies using different doping systems, a strategy to strongly bind the segregated dopant cations with the oxygen vacancies at the zirconia-grain boundary was found to improve effectively the aging resistance of Y-TZP ceramics without affecting the resistance to crack propagation. |
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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 |
St. Louis, Mo. |
Editor |
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Language |
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Wos |
000403934500010 |
Publication Date |
2017-03-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0022-0345 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.755 |
Times cited |
3 |
Open Access |
Not_Open_Access |
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| |
Notes |
; This research was supported by the Research Fund of KU Leuven under project 0T/ 10/052 and the Research Foundation-Flanders (FWO-Vlaanderen) under grant G.0431.10N. We thank J.W. Seo for TEM and sample preparations. F. Zhang thanks the Research Fund of KU Leuven for her postdoctoral fellowship (PDM/15/153) and the JECS-Trust for the travel grant (No. 201599) to perform double-torsion testing in the MATEIS lab of INSA, Lyon, France. Jerome Chevalier would like to dedicate this paper to Maria Cattani Lorente, who recently passed away under tragic conditions. She was deeply involved in the study of dental zirconia and we will miss her. The authors declare no potential conflicts of interest with respect to the authorship and/or publication of this article. ; |
Approved |
Most recent IF: 4.755 |
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| |
Call Number |
UA @ lucian @ c:irua:144161 |
Serial |
4660 |
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| Permanent link to this record |
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| |
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Author |
Van Pottelberge, R.; Zarenia, M.; Vasilopoulos, P.; Peeters, F.M. |
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| |
Title |
Graphene quantum dot with a Coulomb impurity : subcritical and supercritical regime |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
95 |
Issue |
24 |
Pages |
245410 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We study the influence of confinement on the atomic collapse due to a Coulomb impurity placed at the center of a graphene quantum dot of radius R. We apply the zigzag or infinite-mass boundary condition and consider both a point-size and a finite-size impurity. As a function of the impurity strength Za, the energy spectra are discrete. In the case of the zigzag boundary condition, the degenerate (with respect to the angular momentum m) zero-energy levels are pulled down in energy as Z alpha increases, and they remain below epsilon = – Z alpha. Our results show that the energy levels exhibit a 1/R dependence in the subcritical regime [Z alpha < |km + 1/2|, k = 1 (-1) for the K (K') valley]. In the supercritical regime (Z alpha > |km + 1/2|) we find a qualitatively very different behavior where the levels decrease as a function of R in a nonmonotonic manner. While the valley symmetry is preserved in the presence of the impurity, we find that the impurity breaks electron-hole symmetry. We further study the energy spectrum of zigzag quantum dots in gapped graphene. Our results show that as the gap increases, the lowest electron states are pushed into the gap by the impurity. |
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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 |
New York, N.Y |
Editor |
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| |
Language |
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Wos |
000403072400005 |
Publication Date |
2017-06-13 |
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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 |
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 |
13 |
Open Access |
|
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| |
Notes |
; We thank Massoud Ramezani-Masir and Dean Moldovan for fruitful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem funding of the Flemish Government, and by the Canadian NSERC Grant No. OGP0121756 (P. V.). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:144197 |
Serial |
4661 |
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| Permanent link to this record |
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| |
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Author |
Sankaran, K.J.; Duc Quang Hoang; Korneychuk, S.; Kunuku, S.; Thomas, J.P.; Pobedinskas, P.; Drijkoningen, S.; Van Bael, M.K.; D'Haen, J.; Verbeeck, J.; Leou, K.-C.; Leung, K.T.; Lin, I.-N.; Haenen, K. |
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| |
Title |
Hierarchical hexagonal boron nitride nanowall-diamond nanorod heterostructures with enhanced optoelectronic performance |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
6 |
Issue |
93 |
Pages |
90338-90346 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A superior field electron emission (FEE) source made from a hierarchical heterostructure, where two-dimensional hexagonal boron nitride (hBN) nanowalls were coated on one-dimensional diamond nanorods (DNRs), is fabricated using a simple and scalable method. FEE characteristics of hBN-DNR display a low turn-on field of 6.0 V mu m(-1), a high field enhancement factor of 5870 and a high life-time stability of 435 min. Such an enhancement in the FEE properties of hBN-DNR derives from the distinctive material combination, i.e., high aspect ratio of the heterostructure, good electron transport from the DNR to the hBN nanowalls and efficient field emission of electrons from the hBN nanowalls. The prospective application of these heterostructures is further evidenced by enhanced microplasma devices using hBN-DNR as a cathode, in which the threshold voltage was lowered to 350 V, affirming the role of hBN-DNR in the improvement of electron emission. |
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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 |
000385451800044 |
Publication Date |
2016-09-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.108 |
Times cited |
8 |
Open Access |
|
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| |
Notes |
The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. KJ Sankaran, and P Pobedinskas are Postdoctoral Fellows of the Research Foundation-Flanders (FWO). |
Approved |
Most recent IF: 3.108 |
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| |
Call Number |
UA @ lucian @ c:irua:144757UA @ admin @ c:irua:144757 |
Serial |
4662 |
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| Permanent link to this record |
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Author |
Bogaerts, A.; Ameye, L.; Bijlholt, M.; Amuli, K.; Heynickx, D.; Devlieger, R. |
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Title |
INTER-ACT : prevention of pregnancy complications through an e-health driven interpregnancy lifestyle intervention: study protocol of a multicentre randomised controlled trial |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
BMC pregnancy and childbirth |
Abbreviated Journal |
Bmc Pregnancy Childb |
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Volume |
17 |
Issue |
|
Pages |
154 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Centre for Research and Innovation in Care (CRIC) |
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| |
Abstract |
Background Excessive maternal pre-pregnancy and gestational weight gain are related to pregnancy- and birth outcomes. The interpregnancy time window offers a unique opportunity to intervene in order to acquire a healthy lifestyle before the start of a new pregnancy. Methods INTER-ACT is an e-health driven multicentre randomised controlled intervention trial targeting women at high risk of pregnancy- and birth related complications. Eligible women are recruited for the study at day 2 or 3 postpartum. At week 6 postpartum, participants are randomised into the intervention or control arm of the study. The intervention focuses on weight, diet, physical activity and mental well-being, and comprises face-to-face coaching, in which behavioural change techniques are central, and use of a mobile application, which is Bluetooth-connected to a weighing scale and activity tracker. The intervention is rolled out postpartum (4 coaching sessions between week 6 and month 6) and in a new pregnancy (3 coaching sessions, one in each trimester of pregnancy); the mobile app is used throughout the two intervention phases. Data collection includes data from the medical record of the participants (pregnancy outcomes and medical history), anthropometric data (height, weight, waist- and hip circumferences, skinfold thickness and body composition by bio-electrical impedance analysis), data from the mobile app (physical activity and weight; intervention group only) and questionnaires (socio-demographics, breastfeeding, food intake, physical activity, lifestyle, psychosocial factors and process evaluation). Medical record data are collected at inclusion and at delivery of the subsequent pregnancy. All other data are collected at week 6 and month 6 postpartum and every subsequent 6 months until a new pregnancy, and in every trimester in the new pregnancy. Primary outcome is the composite endpoint score of pregnancy-induced hypertension, gestational diabetes mellitus, caesarean section, and large-for-gestational-age infant in the subsequent pregnancy. |
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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 |
London |
Editor |
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Language |
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Wos |
000402116300002 |
Publication Date |
2017-05-26 |
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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 |
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Edition |
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| |
ISSN |
1471-2393 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.263 |
Times cited |
4 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 2.263 |
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| |
Call Number |
UA @ lucian @ c:irua:143234 |
Serial |
4663 |
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| Permanent link to this record |
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Author |
Chin, C.-M.; Sena, R.P.; Hunter, E.C.; Hadermann, J.; Battle, P.D. |
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| |
Title |
Interplay of structural chemistry and magnetism in perovskites : a study of CaLn2Ni2WO9: Ln=La, Pr, Nd |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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| |
Volume |
251 |
Issue |
|
Pages |
224-232 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Polycrystalline samples of CaLn(2)Ni(2)WO(9) (Ln=La, Pr, Nd) have been synthesized and characterised by a combination of X-ray and neutron diffraction, electron microscopy and magnetometry. Each composition adopts a perovskite-like structure with a similar to 5.50, b similar to 5.56, c similar to 7.78 angstrom beta similar to 90.1 degrees in space group P2(1)/n. Of the two crystallographically distinct six-coordinate sites, one is occupied entirely (Ln=Pr) or predominantly (Ln=La, Nd) by Ni2+ and the other by Ni2+ and W6+ in a ratio of approximately 1:2. None of the compounds shows long-range magnetic order at 5 K. The magnetometry data show that the magnetic moments of the Ni2+ cations form a spin glass below 30 K in each case. The Pr3+ moments in CaPr2Ni2WO9 also freeze but the Nd3+ moments in CaNd2Ni2WO9 do not. This behaviour is contrasted with that observed in other (A,A')B2B'O-9 perovskites. |
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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 |
London |
Editor |
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| |
Language |
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Wos |
000402581200030 |
Publication Date |
2017-04-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.299 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
; We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and Oxford University for a graduate scholarship. We are grateful to Ivan da Silva who provided experimental assistance at ISIS and to Maria Batuk for help with the STEM-EDX analysis. ; |
Approved |
Most recent IF: 2.299 |
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| |
Call Number |
UA @ lucian @ c:irua:144179 |
Serial |
4664 |
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| Permanent link to this record |
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Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
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| |
Title |
Intrinsic magnetism in penta-hexa-graphene: A first-principles study |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
15 |
Pages |
155410 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently, several monolayer carbon allotropes have been proposed. The magnetic properties of these metal-free materials are investigated, and we explore a special type of all carbon system having an intrinsic magnetic ground state. The structure is composed of mixing pentagonal and hexagonal rings of carbon atoms, such that the unit cell consists of eleven atoms, where two C atoms each have an unpaired electron each with a local magnetic moment. The antiferromagnetic (AFM) state has a lower energy than the ferromagnetic (FM) one. However, a strain-driven transition to the FM ground state is possible. The application of strain not only lowers the energy of the FM state but it also induces an energy barrier of about 13 meV/(magnetic atom) to protect the FM state from excitation. Our findings based on first-principles calculations will motivate other works on similar metal-free magnetic monolayer materials and will have an impact on their possible applications in spintronic devices. |
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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 |
New York, N.Y |
Editor |
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Language |
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Wos |
000385623700006 |
Publication Date |
2016-10-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
3.836 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:144641 |
Serial |
4665 |
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| Permanent link to this record |
