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Records |
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Author |
Neek-Amal, M; Peeters, F.M. |
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Title |
Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
92 |
Issue |
92 |
Pages |
155430 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature. |
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Corporate Author |
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Thesis  |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000363294100005 |
Publication Date |
2015-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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 |
5 |
Open Access |
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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; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:129448 |
Serial |
4221 |
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Author |
Sevik, C.; Çakir, D.; Gulseren, O.; Peeters, F.M. |
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Title |
Peculiar piezoelectric properties of soft two-dimensional materials |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
120 |
Issue |
120 |
Pages |
13948-13953 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first principles calculations based on density functional theory to unveil the piezoelectric properties (i.e., piezoelectric stress (e(11)) and piezoelectric strain (d(11)) coefficients) of these monolayer materials with chemical formula MX (where M = Be, Mg, Ca, Sr, Ba, Zr, Cd and X = S, Se, Te). We found that these two-dimensional materials have peculiar piezoelectric properties with d(11) coefficients 1 order of magnitude larger than those of commercially utilized bulk materials. A clear trend in their piezoelectric properties emerges, which |
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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 |
000379457000010 |
Publication Date |
2016-06-09 |
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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 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
39 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK between Flanders and Turkey. We acknowledge the support from the Scientific and Technological Research Council of Turkey (TUBITAK-115F024). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (Cal-cUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from the Scientific and Technological Research Council of Turkey (TUBITAK-113F333) and the support from Anadolu University (BAP-1407F335, -1505F200), and the Turkish Academy of Sciences (TUBA-GEBIP). ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ lucian @ c:irua:134948 |
Serial |
4222 |
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Author |
Yagmurcukardes, M.; Sahin, H.; Kang, J.; Torun, E.; Peeters, F.M.; Senger, R.T. |
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Title |
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
118 |
Issue |
118 |
Pages |
104303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations. |
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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 |
000361636900028 |
Publication Date |
2015-09-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
79 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge the support from TUBITAK through Project No. 114F397. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
UA @ lucian @ c:irua:128415 |
Serial |
4223 |
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Author |
Croitoru, M.D.; Shanenko, A.A.; Vagov, A.; Milošević, M.V.; Axt, V.M.; Peeters, F.M. |
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Title |
Phonon limited superconducting correlations in metallic nanograins |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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| |
Volume |
5 |
Issue |
5 |
Pages |
16515 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Conventional superconductivity is inevitably suppressed in ultra-small metallic grains for characteristic sizes smaller than the Anderson limit. Experiments have shown that above the Anderson limit the critical temperature may be either enhanced or reduced when decreasing the particle size, depending on the superconducting material. In addition, there is experimental evidence that whether an enhancement or a reduction is found depends on the strength of the electronphonon interaction in the bulk. We reveal how the strength of the e-ph interaction interplays with the quantum-size effect and theoretically obtain the critical temperature of the superconducting nanograins in excellent agreement with experimental data. We demonstrate that strong e-ph scattering smears the peak structure in the electronic density-of-states of a metallic grain and enhances the electron mass, and thereby limits the highest T-c achievable by quantum confinement. |
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Corporate Author |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000364647700001 |
Publication Date |
2015-11-13 |
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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 |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
9 |
Open Access |
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Notes |
; This work was supported by the Belgian Science Policy (BELSPO Back to Belgium Grant), the Research Foundation Flanders (FWO), the Methusalem Foundation of the Flemish Government, TOPBOF-UA, and the bilateral project CNPq-FWO. M.D.C. acknowledges fruitful discussions with V. Z. Kresin, S. N. Klimin and V. N. Gladilin. ; |
Approved |
Most recent IF: 4.259; 2015 IF: 5.578 |
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Call Number |
UA @ lucian @ c:irua:129543 |
Serial |
4224 |
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Author |
Oueslati, S.; Brammertz, G.; Buffiere, M.; ElAnzeery, H.; Touayar, O.; Koeble, C.; Bekaert, J.; Meuris, M.; Poortmans, J. |
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Title |
Physical and electrical characterization of high-performance Cu2ZnSnSe4 based thin film solar cells |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
582 |
Issue |
582 |
Pages |
224-228 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the electrical, optical and physical properties of Cu2ZnSnSe4 solar cells using an absorber layer fabricated by selenization of sputtered Cu, Zn and Cu10Sn90 multilayers. A maximum active-area conversion efficiency of 10.4% under AM1.5G was measured with a maximum short circuit current density of 39.7 mA/cm(2), an open circuit voltage of 394 mV and a fill factor of 66.4%. We perform electrical and optical characterization using photoluminescence spectroscopy, external quantum efficiency, current-voltage and admittance versus temperature measurements in order to derive information about possible causes for the low open circuit voltage values observed. The main defects derived from these measurements are strong potential fluctuations in the absorber layer as well as a potential barrier of the order of 133 meV at the back side contact. (C) 2014 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000352225900048 |
Publication Date |
2014-10-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0040-6090 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.879 |
Times cited |
49 |
Open Access |
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Notes |
; We would like to acknowledge Tom De Geyter, Greetje Godiers, and Guido Huyberechts from Flamac in Gent for sputtering of the metal layers. AGC is acknowledged for providing substrates. This research is partially funded by the Flemish government, Department Economy, Science and Innovation. ; |
Approved |
Most recent IF: 1.879; 2015 IF: 1.759 |
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Call Number |
UA @ lucian @ c:irua:132504 |
Serial |
4225 |
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Author |
Van Duppen, B. |
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Title |
Plasmonics in graphene and related materials |
Type |
Doctoral thesis |
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Year |
2016 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Antwerpen |
Editor |
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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 |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:133554 |
Serial |
4226 |
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Author |
Zhang, L.-F.; Covaci, L.; Peeters, F.M. |
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Title |
Position-dependent effect of non-magnetic impurities on superconducting properties of nanowires |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
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Volume |
109 |
Issue |
109 |
Pages |
17010 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Anderson's theorem states that non-magnetic impurities do not change the bulk properties of conventional superconductors. However, as the dimensionality is reduced, the effect of impurities becomes more significant. Here we investigate superconducting nanowires with diameter comparable to the Fermi wavelength $\lambda_F$ (which is less than the superconducting coherence length) by using a microscopic description based on the Bogoliubov-de Gennes method. We find that: 1) impurities strongly affect the superconducting properties, 2) the effect is impurity position dependent, and 3) it exhibits opposite behavior for resonant and off-resonant wire widths. We show that this is due to the interplay between the shape resonances of the order parameter and the subband energy spectrum induced by the lateral quantum confinement. These effects can be used to manipulate the Josephson current, filter electrons by subband and investigate the symmetries of the superconducting subband gaps. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Paris |
Editor |
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Language |
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Wos |
000348592100029 |
Publication Date |
2015-01-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0295-5075 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.957 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government. ; |
Approved |
Most recent IF: 1.957; 2015 IF: 2.095 |
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Call Number |
UA @ lucian @ c:irua:128424 |
Serial |
4227 |
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Author |
Huybrechts, W.; Mali, G.; Kuśtrowski, P.; Willhammar, T.; Mertens, M.; Bals, S.; Van Der Voort, P.; Cool, P. |
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Title |
Post-synthesis bromination of benzene bridged PMO as a way to create a high potential hybrid material |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
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Volume |
236 |
Issue |
236 |
Pages |
244-249 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
Periodic mesoporous organosilicas provide the best of two worlds: the strength and porosity of an inorganic framework combined with the infinite possibilities created by the organic bridging unit. In this work we focus on post-synthetical modification of benzene bridged PMO, in order to create bromobenzene PMO. In the past, this proved to be very challenging due to unwanted structural deterioration. However, now we have found a way to brominate this material whilst keeping the structure intact. In-depth structural analysis by solid state NMR and XPS shows both vast progress over previous attempts as well as potential for improvement. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000385899600028 |
Publication Date |
2016-09-10 |
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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 |
1387-1811 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.615 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
; The authors would like to thank financial support from the FWO-Flanders (project no G.0068.13). The authors further acknowledge financial support of the University of Antwerp through BOF GOA funding. S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). ; ecas_Sara |
Approved |
Most recent IF: 3.615 |
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Call Number |
UA @ lucian @ c:irua:135274 |
Serial |
4228 |
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Author |
Brammertz, G.; Buffiere, M.; Verbist, C.; Bekaert, J.; Batuk, M.; Hadermann, J.; et al. |
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Title |
Process variability in Cu2ZnSnSe4 solar cell devices: Electrical and structural investigations |
Type |
P1 Proceeding |
| |
Year |
2015 |
Publication |
The conference record of the IEEE Photovoltaic Specialists Conference
T2 – IEEE 42nd Photovoltaic Specialist Conference (PVSC), JUN 14-19, 2015, New Orleans, LA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We have fabricated 9.7% efficient Cu2ZnSnSe4/CdS/ZnO solar cells by H2Se selenization of sequentially sputtered metal layers. Despite the good efficiency obtained, process control appears to be difficult. In the present contribution we compare the electrical and physical properties of two devices with nominal same fabrication procedure, but 1% and 9.7% power conversion efficiency respectively. We identify the problem of the lower performing device to be the segregation of ZnSe phases at the backside of the sample. This ZnSe seems to be the reason for the strong bias dependent photocurrent observed in the lower performing devices, as it adds a potential barrier for carrier collection. The reason for the different behavior of the two nominally same devices is not fully understood, but speculated to be related to sputtering variability. |
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Corporate Author |
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Thesis |
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Publisher |
Ieee |
Place of Publication |
New york |
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 |
978-1-4799-7944-8 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:132335 |
Serial |
4229 |
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Author |
Gorle, C.; Garcia Sánchez, C.; Iaccarino, G. |
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Title |
Quantifying inflow and RANS turbulence model form uncertainties for wind engineering flows |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of wind engineering and industrial aerodynamics
T2 – 6th International Symposium on Computational Wind Engineering (CWE), JUN 08-12, 2014, Hamburg, GERMANY |
Abbreviated Journal |
J Wind Eng Ind Aerod |
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Volume |
144 |
Issue |
144 |
Pages |
202-212 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Reynolds-averaged Navier-Stokes (RANS) simulations are often used in the wind engineering practice for the analysis of turbulent bluff body flows. An approach that allows identifying the uncertainty related to the use of reduced-order turbulence models in RANS simulations would significantly increase the confidence in the use of simulation results as a basis for design decisions. In the present study we apply a strategy that enables quantifying these uncertainties by introducing perturbations in the Reynolds stress tensor to simulations of the flow in downtown Oklahoma City. The method is combined with a framework to quantify uncertainties in the inflow wind direction and intensity, and the final result of the UQ approach is compared to field measurement data for the velocity at 13 locations in the downtown area. (C) 2015 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
Elsevier science bv |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000360874900023 |
Publication Date |
2015-08-18 |
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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 |
0167-6105 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.049 |
Times cited |
22 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.049; 2015 IF: 1.414 |
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Call Number |
UA @ lucian @ c:irua:127843 |
Serial |
4230 |
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| Permanent link to this record |
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Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
19 |
Pages |
1945-1952 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000394426400027 |
Publication Date |
2016-12-12 |
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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 |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
19 |
Open Access |
OpenAccess |
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Notes |
We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. |
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
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| Permanent link to this record |
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Author |
Brito, B.G.A.; Candido, L.; Hai, G.-Q.; Peeters, F.M. |
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Title |
Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
195416 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated. |
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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 |
000368095400004 |
Publication Date |
2015-11-13 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
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Notes |
; This research was supported by the Brazilian agencies FAPESP, FAPEG, and CNPq, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:131144 |
Serial |
4232 |
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| Permanent link to this record |
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Author |
Tahir, M.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Quantum magnetotransport properties of a MoS2 monolayer |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
035406 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study transport properties of a MoS2 monolayer in the presence of a perpendicular magnetic field B. We derive and discuss its band structure and take into account spin and valley Zeeman effects. Compared to a conventional two-dimensional electron gas, these effects lead to new quantum Hall plateaus and new peaks in the longitudinal resistivity as functions of the magnetic field. The field B leads to a significant enhancement of the spin splitting in the conduction band, to a beating of the Shubnikov-de Haas (SdH) oscillations in the low-field regime, and to their splitting in the high-field regime. The Zeeman fields suppress significantly the beating of the SdH oscillations in the low-field regime and strongly enhance their splitting at high fields. The spin and valley polarizations show a similar beating pattern at low fields and are clearly separated at high fields in which they attain a value higher than 90%. |
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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 |
000367663500003 |
Publication Date |
2016-01-05 |
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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 |
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 |
42 |
Open Access |
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Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:131093 |
Serial |
4233 |
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| Permanent link to this record |
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Author |
de Sousa, A.A.; Chaves, A.; Pereira, T.A.S.; Farias, G.A.; Peeters, F.M. |
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Title |
Quantum tunneling between bent semiconductor nanowires |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
118 |
Issue |
118 |
Pages |
174301 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We theoretically investigate the electronic transport properties of two closely spaced L-shaped semiconductor quantum wires, for different configurations of the output channel widths as well as the distance between the wires. Within the effective-mass approximation, we solve the time-dependent Schrodinger equation using the split-operator technique that allows us to calculate the transmission probability, the total probability current, the conductance, and the wave function scattering between the energy subbands. We determine the maximum distance between the quantum wires below which a relevant non-zero transmission is still found. The transmission probability and the conductance show a strong dependence on the width of the output channel for small distances between the wires. (C) 2015 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 |
000364584200020 |
Publication Date |
2015-11-02 |
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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 |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
7 |
Open Access |
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Notes |
; A. A. Sousa was financially supported by CAPES, under the PDSE Contract No. BEX 7177/13-5. T. A. S. Pereira was financially supported by PRONEX/CNPq/FAPEMAT 850109/2009 and by CAPES under process BEX 3299/13-9. This work was financially supported by PRONEX/CNPq/FUNCAP, the Science Without Borders program and the bilateral project CNPq-FWO. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
UA @ lucian @ c:irua:129544 |
Serial |
4234 |
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Author |
Hannibal, S.; Kettmann, P.; Croitoru, M.D.; Vagov, A.; Axt, V.M.; Kuhn, T. |
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Title |
Quench dynamics of an ultracold Fermi gas in the BCS regime : spectral properties and confinement-induced breakdown of the Higgs mode |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
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Volume |
91 |
Issue |
91 |
Pages |
043630 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The Higgs amplitude mode of the order parameter of an ultracold confined Fermi gas in the BCS regime after a quench of the coupling constant is analyzed theoretically. A characteristic feature is a damped oscillation which at a certain transition time changes into a rather irregular dynamics. We compare the numerical solution of the full set of nonlinear equations of motion for the normal and anomalous Bogoliubov quasiparticle excitations with a linearized approximation. In doing so the transition time as well as the difference between resonant systems, i.e., systems where the Fermi energy is close to a sub-band minimum, and off-resonant systems can be well understood and traced back to the system and geometry parameters. |
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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 |
000353448500005 |
Publication Date |
2015-04-24 |
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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 |
1094-1622; 1050-2947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
10 |
Open Access |
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Notes |
; M.D.C. acknowledges support by the BELSPO Back to Belgium Grant. ; |
Approved |
Most recent IF: 2.925; 2015 IF: NA |
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Call Number |
UA @ lucian @ c:irua:132509 |
Serial |
4235 |
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Author |
Ercolani, G.; Gorle, C.; Garcia Sánchez, C.; Corbari, C.; Mancini, M. |
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Title |
RAMS and WRF sensitivity to grid spacing in large-eddy simulations of the dry convective boundary layer |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Computers and fluids |
Abbreviated Journal |
Comput Fluids |
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Volume |
123 |
Issue |
123 |
Pages |
54-71 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Large-eddy simulations (LESS) are frequently used to model the planetary boundary layer, and the choice of the grid cell size, numerical schemes and sub grid model can significantly influence the simulation results. In the present paper the impact of grid spacing on LES of an idealized atmospheric convective boundary layer (CBL), for which the statistics and flow structures are well understood, is assessed for two mesoscale models: the Regional Atmospheric Modeling System (RAMS) and the Weather Research and Forecasting model (WRF). Nine simulations are performed on a fixed computational domain (6 x 6 x 2 km), combining three different horizontal (120, 60, 30 m) and vertical (20, 10, 5 m) spacings. The impact of the cell size on the CBL is investigated by comparing turbulence statistics and velocity spectra. The results demonstrate that both WRF and RAMS can perform LES of the CBL under consideration without requiring extremely high computational loads, but they also indicate the importance of adopting a computational grid that is adequate for the numerical schemes and subgrid models used. In both RAMS and WRF a horizontal cell size of 30 m is required to obtain a suitable turbulence reproduction throughout the CBL height. Considering the vertical grid spacing, WRF produced similar results for all the three tested values, while in RAMS it should be ensured that the aspect ratio of the cells does not exceed a value of 3. The two models were found to behave differently in function of the grid resolution, and they have different shortcomings in their prediction of CBL turbulence. WRF exhibits enhanced damping at the smallest scales, while RAMS is prone to the appearance of spurious fluctuations in the flow when the grid aspect ratio is too high. (C) 2015 Elsevier Ltd. All rights reserved. |
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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 |
000365367500006 |
Publication Date |
2015-10-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0045-7930 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.313 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.313; 2015 IF: 1.619 |
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Call Number |
UA @ lucian @ c:irua:130200 |
Serial |
4236 |
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Author |
Ryabova, A.S.; Napolskiy, F.S.; Poux, T.; Istomin, S.Y.; Bonnefont, A.; Antipin, D.M.; Baranchikov, A.Y.; Levin, E.E.; Abakumov, A.M.; Kéranguéven, G.; Antipov, E.V.; Tsirlina, G.A.; Savinova, E.R.; |
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Title |
Rationalizing the influence of the Mn(IV)/Mn(III) red-Ox transition on the electrocatalytic activity of manganese oxides in the oxygen reduction reaction |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Electrochimica acta |
Abbreviated Journal |
Electrochim Acta |
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Volume |
187 |
Issue |
187 |
Pages |
161-172 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Knowledge on the mechanisms of oxygen reduction reaction (ORR) and descriptors linking the catalytic activity to the structural and electronic properties of transition metal oxides enable rational design of more efficient catalysts. In this work ORR electrocatalysis was studied on a set of single and complex Mn (III) oxides with a rotating disc electrode method and cyclic voltammetry. We discovered an exponential increase of the specific electrocatalytic activity with the potential of the surface Mn(IV)/Mn(III) red-ox couple, suggesting the latter as a new descriptor for the ORR electrocatalysis. The observed dependence is rationalized using a simple mean-field kinetic model considering availability of the Mn( III) centers and adsorbate-adsorbate interactions. We demonstrate an unprecedented activity of Mn2O3, ca. 40 times exceeding that of MnOOH and correlate the catalytic activity of Mn oxides to their crystal structure. (C) 2015 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 |
London |
Editor |
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Language |
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Wos |
000367235600019 |
Publication Date |
2015-11-10 |
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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 |
0013-4686 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.798 |
Times cited |
51 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.798 |
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Call Number |
UA @ lucian @ c:irua:131096 |
Serial |
4237 |
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Author |
Zhao, H.J.; Wu, W.; Zhou, W.; Shi, Z.X.; Misko, V.R.; Peeters, F.M. |
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Title |
Reentrant dynamics of driven pancake vortices in layered superconductors |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
94 |
Pages |
024514 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The dynamics of driven pancake vortices in layered superconductors is studied using molecular-dynamics simulations. We found that, with increasing driving force, for strong interlayer coupling, the preexisted vortex lines either directly depin or first transform to two-dimensional (2D) pinned states before they are depinned, depending on the pinning strength. In a narrow region of pinning strengths, we found an interesting repinning process, which results in a negative differential resistance. For weak interlayer coupling, individually pinned pancake vortices first form disordered 2D flow and then transform to ordered three-dimensional (3D) flow with increasing driving force. However, for extremely strong pinning, the random pinning-induced thermal-like Langevin forces melt 3D vortex lines, which results in a persistent 2D flow in the fast-sliding regime. In the intermediate regime, the peak effect is found: With increasing driving force, the moving pancake vortices first crystallize to moving 3D vortex lines, and then these 3D vortex lines are melted, leading to the appearance of a reentrant 2D flow state. Our results are summarized in a dynamical phase diagram. |
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Corporate Author |
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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 |
000380097800006 |
Publication Date |
2016-07-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
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 |
3 |
Open Access |
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Notes |
; We acknowledge useful discussions with C. Olson Reichhardt. This work was supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20150595), National Natural Science Foundation of China (Grants No. NSFC-U1432135 and No. 11611140101). V.R.M. acknowledges support from the “Odysseus” program of the Flemish Government and Flemish Science Foundation (FWO-Vl), the FWO-Vl, and the Research Fund of the University of Antwerp. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:134943 |
Serial |
4238 |
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Author |
Neyts, E.C. |
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Title |
The role of ions in plasma catalytic carbon nanotube growth : a review |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Frontiers of Chemical Science and Engineering |
Abbreviated Journal |
Front Chem Sci Eng |
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Volume |
9 |
Issue |
9 |
Pages |
154-162 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
While it is well-known that the plasma-enhanced catalytic chemical vapor deposition (PECVD) of carbon nanotubes (CNTs) offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma-enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth 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 |
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Editor |
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Language |
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Wos |
000360319600003 |
Publication Date |
2015-06-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2095-0179 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.712 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.712; 2015 IF: NA |
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Call Number |
UA @ lucian @ c:irua:127815 |
Serial |
4239 |
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Author |
Venturi, F.; Calizzi, M.; Bals, S.; Perkisas, T.; Pasquini, L. |
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Title |
Self-assembly of gas-phase synthesized magnesium nanoparticles on room temperature substrates |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Materials research express |
Abbreviated Journal |
Mater Res Express |
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Volume |
2 |
Issue |
2 |
Pages |
015007 |
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Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
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Abstract |
Magnesium nanoparticles (NPs) with initial size in the 10-50 nmrange were synthesized by inert gas condensation under helium flow and deposited on room temperature substrates. The morphology and crystal structure of the NPs ensemble were investigated as a function of the deposition time by complementary electron microscopy techniques, including high resolution imaging and chemical mapping. With increasing amount of material, strong coarsening phenomena were observed at room temperature: small NPs disappeared while large faceted NPs developed, leading to a 5-fold increase of the average NPs size within a few minutes. The extent of coarsening and the final morphology depended also on the nature of the substrate. Furthermore, large single-crystal NPs were seen to arise from the self-organization of primary NPs units, providing a mechanism for crystal growth. The dynamics of the self-assembly process involves the basic steps of NPs sticking, diffusion on substrate, coordinated rotation and attachment/coalescence. Key features are the surface energy anisotropy, reflected by the faceted shape of the NPs, and the low melting point of the material. The observed phenomena have strong implications in relation to the synthesis and stability of nanostructures based on Mg or other elements with similar features. |
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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 |
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Wos |
000369978500007 |
Publication Date |
2014-12-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2053-1591 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.068 |
Times cited |
14 |
Open Access |
Not_Open_Access |
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Notes |
; Financial support by COST Action MP1103 'Nanostructured Materials for Solid-State Hydrogen Storage' is gratefully acknowledged. ; |
Approved |
Most recent IF: 1.068; 2015 IF: NA |
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Call Number |
UA @ lucian @ c:irua:132275 |
Serial |
4240 |
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Author |
Sobrino Fernandez, M.; Misko, V.R.; Peeters, F.M. |
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Title |
Self-assembly of Janus particles into helices with tunable pitch |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
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| |
Volume |
92 |
Issue |
92 |
Pages |
042309 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Janus particles present an important class of building blocks for directional assembly. These are compartmentalized colloids with two different hemispheres. In this work we consider a three-dimensional model of Janus spheres that contain one hydrophobic and one charged hemisphere. Using molecular dynamics simulations, we study the morphology of these particles when confined in a channel-like environment. The interplay between the attractive and repulsive forces on each particle gives rise to a rich phase space where the relative orientation of each particle plays a dominant role in the formation of large-scale clusters. The interest in this system is primarily due to the fact that it could give a better understanding of the mechanisms of the formation of polar membranes. A variety of ordered membranelike morphologies is found consisting of single and multiple connected chain configurations. The helicity of these chains can be chosen by simply changing the salt concentration of the solution. Special attention is given to the formation of Bernal spirals. These helices are composed of regular tetrahedra and are known to exhibit nontrivial translational and rotational symmetry. |
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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 |
Melville, N.Y. |
Editor |
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| |
Language |
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Wos |
000362903700004 |
Publication Date |
2015-10-15 |
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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 |
1539-3755; 1550-2376 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.366 |
Times cited |
18 |
Open Access |
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| |
Notes |
; This work was supported by the Fund for Scientific Research Flanders (FWO) and by the “Odysseus” program of the Flemish government and FWO. ; |
Approved |
Most recent IF: 2.366; 2015 IF: 2.288 |
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| |
Call Number |
UA @ lucian @ c:irua:129416 |
Serial |
4241 |
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| Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Peeters, F.M. |
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| |
Title |
Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
92 |
Issue |
92 |
Pages |
165406 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the framework of density functional theory. We find that inclusion of many-body effects (i.e., electron-electron and electron-hole interactions) modifies strongly both the electronic and optical properties of black phosphorus. While trilayer black phosphorus with a particular stacking type is found to be a metal by using semilocal functionals, it is predicted to have an electronic band gap of 0.82 eV when many-body effects are taken into account within the G(0)W(0) scheme. Though different stacking types result in similar energetics, the size of the band gap and the optical response of bilayer and trilayer phosphorene are very sensitive to the number of layers and the stacking type. Regardless of the number of layers and the type of stacking, bilayer and trilayer black phosphorus are direct band gap semiconductors whose band gaps vary within a range of 0.3 eV. Stacking arrangements that are different from the ground state structure in both bilayer and trilayer black phosphorus exhibit significant modified valence bands along the zigzag direction and result in larger hole effective masses. The optical gap of bilayer (trilayer) black phosphorus varies by 0.4 (0.6) eV when changing the stacking type. The calculated binding energy of the bound exciton hardly changes with the type of stacking and is found to be 0.44 (0.30) eV for bilayer (trilayer) phosphorous. |
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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 |
000362435300005 |
Publication Date |
2015-10-08 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
127 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges support from Turkish Academy of Sciences (TUBA-GEBIP). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:128320 |
Serial |
4242 |
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| Permanent link to this record |
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Author |
Ali, S.; Myasnichenko, V.S.; Neyts, E.C. |
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Title |
Size-dependent strain and surface energies of gold nanoclusters |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
18 |
Issue |
18 |
Pages |
792-800 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000369480600017 |
Publication Date |
2015-11-18 |
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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 |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
37 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ lucian @ c:irua:131626 |
Serial |
4243 |
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| Permanent link to this record |
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Author |
Andrikopoulos, D.; Sorée, B.; De Boeck, J. |
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Title |
Skyrmion-induced bound states on the surface of three-dimensional topological insulators |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
119 |
Issue |
119 |
Pages |
193903 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The interaction between the surface of a 3D topological insulator and a skyrmion/anti-skyrmion structure is studied in order to investigate the possibility of electron confinement due to the skyrmion presence. Both hedgehog (Neel) and vortex (Bloch) skyrmions are considered. For the hedgehog skyrmion, the in-plane components cannot be disregarded and their interaction with the surface state of the topological insulator (TI) has to be taken into account. A semi-classical description of the skyrmion chiral angle is obtained using the variational principle. It is shown that both the hedgehog and the vortex skyrmion can induce bound states on the surface of the TI. However, the number and the properties of these states depend strongly on the skyrmion type and the skyrmion topological number N-Sk. The probability densities of the bound electrons are also derived where it is shown that they are localized within the skyrmion region. Published by AIP Publishing. |
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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 |
000377718100013 |
Publication Date |
2016-05-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.068 |
Times cited |
8 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ lucian @ c:irua:134607 |
Serial |
4244 |
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| Permanent link to this record |
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Author |
Bretos, I.; Schneller, T.; Falter, M.; Baecker, M.; Hollmann, E.; Woerdenweber, R.; Molina-Luna, L.; Van Tendeloo, G.; Eibl, O. |
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Title |
Solution-derived YBa2Cu3O7-\delta (YBCO) superconducting films with BaZrO3 (BZO) nanodots based on reverse micelle stabilized nanoparticles |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
3 |
Issue |
3 |
Pages |
3971-3979 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Superconducting YBa2Cu3O7-delta (YBCO) films with artificial BaZrO3 (BZO) nanodots were prepared using a chemical solution deposition method involving hybrid solutions composed of trifluoroacetate-based YBCO precursors and reverse micelle stabilized BZO nanoparticle dispersions. Microemulsion-mediated synthesis was used to obtain nano-sized (similar to 12 nm) and mono-dispersed BZO nanoparticles that preserve their features once introduced into the YBCO solution, as revealed by dynamic light scattering. Phase pure, epitaxial YBCO films with randomly oriented BZO nanodots distributed over their whole microstructure were grown from the hybrid solutions on (100) LaAlO3 substrates. The morphology of the YBCO-BZO nanocomposite films was strongly influenced by the amount of nanoparticles incorporated into the system, with contents ranging from 5 to 40 mol%. Scanning electron microscopy showed a high density of isolated second-phase defects consisting of BZO nanodots in the nanocomposite film with 10 mol% of BZO. Furthermore, a direct observation and quantitative analysis of lattice defects in the form of interfacial edge dislocations directly induced by the BZO nanodots was evidenced by transmission electron microscopy. The superconducting properties (77 K) of the YBCO films improved considerably by the presence of such nanodots, which seem to enhance the morphology of the sample and therefore the intergranular critical properties. The incorporation of preformed second-phase defects (here, BZO) during the growth of the superconducting phase is the main innovation of this novel approach for the all-solution based low-cost fabrication of long-length coated conductors. |
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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 |
000352870400018 |
Publication Date |
2015-03-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
19 |
Open Access |
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Notes |
This work was supported by the German Federal Ministry of Economics and Technology (BMWi) contract no. 0327433A (project ELSA). L. Molina-Luna and G. Van Tendeloo acknowledge funding from the European Research Council (ERC grant no. 24691-COUNTATOMS). The authors gratefully acknowledge J. Dornseiffer for the support with preparation of the microemulsions for the BZO nanoparticles; G. Wasse for the SEM images; and T. Po¨ssinger for the preparation of the artwork. Eurotape |
Approved |
Most recent IF: 5.256; 2015 IF: 4.696 |
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Call Number |
UA @ lucian @ c:irua:132575 |
Serial |
4245 |
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| Permanent link to this record |
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Author |
Missault, N.; Vasilopoulos, P.; Peeters, F.M.; Van Duppen, B. |
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Title |
Spin- and valley-dependent miniband structure and transport in silicene superlattices |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
125425 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate silicene superlattices in the presence of a tunable barrier potential U, an exchange field M, and a perpendicular electric field E-z. The resulting miniband structure depends on the spin and valley indices and on the fields M and E-z. These fields determine the minigaps and also affect the additional Dirac points brought about by the periodic potential U. In addition, we consider diffusive transport and assess its dependence on the spin and valley indices as well as on temperature. The corresponding spin and valley polarizations strongly depend on the potential U and can be made almost 100% at very low temperatures at particular values of the Fermi energy. |
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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 |
000372715800009 |
Publication Date |
2016-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
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 |
49 |
Open Access |
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Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.), and by the Flemish Science Foundation FWO-Vl) with the “Odysseus” Program (N. M.) and with a PhD research grant (B.V.D.). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:133194 |
Serial |
4246 |
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| Permanent link to this record |
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Author |
Missault, N.; Vasilopoulos, P.; Vargiamidis, V.; Peeters, F.M.; Van Duppen, B. |
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Title |
Spin- and valley-dependent transport through arrays of ferromagnetic silicene junctions |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
195423 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study ballistic transport of Dirac fermions in silicene through arrays of barriers, of width d, in the presence of an exchange field M and a tunable potential of height U or depth-U. The spin-and valley-resolved conductances as functions of U or M, exhibit resonances away from the Dirac point (DP) and close to it a pronounced dip that becomes a gap when a critical electric field E-z is applied. This gap widens by increasing the number of barriers and can be used to realize electric field-controlled switching of the current. The spin p(s) and valley p(v) polarizations of the current near the DP increase with Ez or M and can reach 100% for certain of their values. These field ranges widen significantly by increasing the number of barriers. Also, ps and pv oscillate nearly periodically with the separation between barriers or wells and can be inverted by reversing M. |
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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 |
000364998100006 |
Publication Date |
2015-11-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
54 |
Open Access |
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Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.) and by the Flemish Science Foundation (FWO-Vl) with a Ph.D. research grant (B.V.D.). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:130264 |
Serial |
4247 |
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Author |
Curran, P.J.; Desoky, W.M.; Milošević, M.V.; Chaves, A.; Laloe, J.-B.; Moodera, J.S.; Bending, S.J. |
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Title |
Spontaneous symmetry breaking in vortex systems with two repulsive lengthscales |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
5 |
Issue |
5 |
Pages |
15569 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Scanning Hall probe microscopy (SHPM) has been used to study vortex structures in thin epitaxial films of the superconductor MgB2. Unusual vortex patterns observed in MgB2 single crystals have previously been attributed to a competition between short-range repulsive and long-range attractive vortex-vortex interactions in this two band superconductor; the type 1.5 superconductivity scenario. Our films have much higher levels of disorder than bulk single crystals and therefore both superconducting condensates are expected to be pushed deep into the type 2 regime with purely repulsive vortex interactions. We observe broken symmetry vortex patterns at low fields in all samples after field-cooling from above T-c. These are consistent with those seen in systems with competing repulsions on disparate length scales, and remarkably similar structures are reproduced in dirty two band Ginzburg-Landau calculations, where the simulation parameters have been defined by experimental observations. This suggests that in our dirty MgB2 films, the symmetry of the vortex structures is broken by the presence of vortex repulsions with two different lengthscales, originating from the two distinct superconducting condensates. This represents an entirely new mechanism for spontaneous symmetry breaking in systems of superconducting vortices, with important implications for pinning phenomena and high current density applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000363306000002 |
Publication Date |
2015-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.259 |
Times cited |
12 |
Open Access |
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Notes |
; P.J.C. and S.J.B. acknowledge support from EPSRC in the UK under grant number EP/J010626/1 and the NanoSC COST Action MP-1201. M.V.M. thanks the Research Foundation-Flanders (FWO) and CAPES Brazil. A.C. acknowledges the financial support of CNPq, under the PRONEX/FUNCAP and PQ programs. J.-B.L. and J.S.M. acknowledge ONR Grant N00014-06-01-0235. ; |
Approved |
Most recent IF: 4.259; 2015 IF: 5.578 |
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Call Number |
UA @ lucian @ c:irua:129450 |
Serial |
4248 |
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| Permanent link to this record |
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Author |
Ben Dkhil, S.; Pfannmöller, M.; Bals, S.; Koganezawa, T.; Yoshimoto, N.; Hannani, D.; Gaceur, M.; Videlot-Ackermann, C.; Margeat, O.; Ackermann, J. |
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Title |
Square-centimeter-sized high-efficiency polymer solar cells : how the processing atmosphere and film quality influence performance at large scale |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Laser physics review |
Abbreviated Journal |
Adv Energy Mater |
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Volume |
6 |
Issue |
6 |
Pages |
1600290 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Organic solar cells based on two benzodithiophene-based polymers (PTB7 and PTB7-Th) processed at square centimeter-size under inert atmosphere and ambient air, respectively, are investigated. It is demonstrated that the performance of solar cells processed under inert atmosphere is not limited by the upscaling of photoactive layer and the interfacial layers. Thorough morphological and electrical characterizations of optimized layers and corresponding devices reveal that performance losses due to area enlargement are only caused by the sheet resistance of the transparent electrode reducing the effi ciency from 9.3% of 7.8% for PTB7-Th in the condition that both photoactive layer and the interfacial layers are of high layer quality. Air processing of photoactive layer and the interfacial layers into centimeter-sized solar cells lead to additional, but only slight, losses (< 10%) in all photovoltaic parameters, which can be addressed to changes in the electronic properties of both active layer and ZnO layers rather than changes in layer morphology. The demonstrated compatibility of polymer solar cells using solution-processed photoactive layer and interfacial layers with large area indicates that the introduction of a standard active area of 1 cm(2) for measuring effi ciency of organic record solar cells is feasible. However electric standards for indium tin oxides (ITO) or alternative transparent electrodes need to be developed so that performance of new photovoltaic materials can be compared at square centimeter-size. |
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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 |
Place of publication unknown |
Editor |
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Language |
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Wos |
000379314700010 |
Publication Date |
2016-05-04 |
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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 |
1614-6832 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
16.721 |
Times cited |
6 |
Open Access |
Not_Open_Access |
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Notes |
; The authors acknowledge financial support by the French Fond Unique Intermisteriel (FUI) under the project “SFUMATO” (Grant number: F1110019V/ 201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7-contract no. 287594). Generalitat Valenciana (ISIC/2012/008 Institute of Nanotechnologies for Clean Energies) is also acknowledged for providing financial support. The synchrotron radiation experiments were performed at BL46XU and BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (Proposal Nos. 2014B1916 and 2015A1984). The authors further acknowledge financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). ; |
Approved |
Most recent IF: 16.721 |
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| |
Call Number |
UA @ lucian @ c:irua:134951 |
Serial |
4249 |
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| Permanent link to this record |
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Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
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Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
18 |
Issue |
18 |
Pages |
14434-14441 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
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Cambridge |
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Wos |
000378102700036 |
Publication Date |
2016-05-05 |
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ISSN |
1463-9076 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
24 |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). 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 and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:134628 |
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4250 |
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