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Records |
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Author |
Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G. |
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Title |
Establishing uniform acceptance in force biased Monte Carlo simulations |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
|
Volume |
8 |
Issue |
6 |
Pages |
1865-1869 |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods. |
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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 |
000305092400002 |
Publication Date |
2012-05-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
1549-9618;1549-9626; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.245 |
Times cited |
20 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 5.245; 2012 IF: 5.389 |
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Call Number |
UA @ lucian @ c:irua:99090 |
Serial |
1082 |
Permanent link to this record |
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Author |
Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. |
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Title |
Hydrogen adsorption on nitrogen and boron doped graphene |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
27 |
Issue |
27 |
Pages |
425502 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. |
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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 |
English |
Wos |
000362573500008 |
Publication Date |
2015-10-06 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
20 |
Open Access |
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|
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
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Call Number |
c:irua:128759 |
Serial |
3971 |
Permanent link to this record |
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Author |
Dobbelaere, W.; de Boeck, J.; Heremans, P.; Mertens, R.; Borghs, G.; Luyten, W.; van Landuyt, J. |
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Title |
InAs p-n diodes grown on GaAs and GaAs-coated Si by molecular beam epitaxy |
Type |
A1 Journal article |
|
Year |
1992 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
60 |
Issue |
|
Pages |
868-870 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992HD74800027 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
20 |
Open Access |
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|
Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:4089 |
Serial |
1590 |
Permanent link to this record |
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Author |
Sorée, B.; Magnus, W.; Vandenberghe, W. |
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Title |
Low-field mobility in ultrathin silicon nanowire junctionless transistors |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
99 |
Issue |
23 |
Pages |
233509-233509,3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We theoretically investigate the phonon, surface roughness and ionized impurity limited low-field mobility of ultrathin silicon n-type nanowire junctionless transistors in the long channel approximation with wire radii ranging from 2 to 5 nm, as function of gate voltage. We show that surface roughness scattering is negligible as long as the wire radius is not too small and ionized impurity scattering is the dominant scattering mechanism. We also show that there exists an optimal radius where the ionized impurity limited mobility exhibits a maximum. |
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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 |
000298006100095 |
Publication Date |
2011-12-09 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
20 |
Open Access |
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Notes |
; This work is supported by the EU project SQWIRE (FP7-ICT-STREP nr. 257111). William Vandenberghe gratefully acknowledges the Ph.D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). ; |
Approved |
Most recent IF: 3.411; 2011 IF: 3.844 |
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Call Number |
UA @ lucian @ c:irua:92865 |
Serial |
1850 |
Permanent link to this record |
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Author |
Xu, W.; Vasilopoulos, P.; Das, M.P.; Peeters, F.M. |
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Title |
The low-temperature self-consistent g factor for heterostructures in strong magnetic fields |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
7 |
Issue |
|
Pages |
4419-4432 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
A1995RC23600011 |
Publication Date |
0000-00-00 |
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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 |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.346 |
Times cited |
20 |
Open Access |
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|
Notes |
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Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:12196 |
Serial |
1853 |
Permanent link to this record |
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Author |
Callebaut, A.K.; Michel, K.H. |
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Title |
Microscopic theory of orientational disorder and lattice instability in solid C70 |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
52 |
Issue |
21 |
Pages |
15279-15290 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted. |
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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 |
A1995TK97900042 |
Publication Date |
2002-07-27 |
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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 |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.736 |
Times cited |
20 |
Open Access |
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|
Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:104421 |
Serial |
2031 |
Permanent link to this record |
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Author |
de Bleecker, K.; Bogaerts, A.; Goedheer, W. |
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Title |
Modelling of nanoparticle coagulation and transport dynamics in dusty silane discharges |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
8 |
Issue |
|
Pages |
178,1-22 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000240503300002 |
Publication Date |
2006-09-06 |
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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 |
|
Edition |
|
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ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.786 |
Times cited |
20 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.786; 2006 IF: 3.754 |
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Call Number |
UA @ lucian @ c:irua:60269 |
Serial |
2153 |
Permanent link to this record |
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Author |
Michel, K.H. |
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Title |
Molecular structure and orientational ordering in solid C60 |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
Volume |
97 |
Issue |
7 |
Pages |
5155-5162 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1992JR33800062 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
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ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.952 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:2973 |
Serial |
2185 |
Permanent link to this record |
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Author |
Tirry, W.; Coghe, F.; Bouvier, S.; Gasperini, M.; Rabet, L.; Schryvers, D. |
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Title |
A multi-scale characterization of deformation twins in Ti6Al4V sheet material deformed by simple shear |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Materials science and engineering: part A: structural materials: properties, microstructure and processing |
Abbreviated Journal |
Mat Sci Eng A-Struct |
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Volume |
527 |
Issue |
16/17 |
Pages |
4136-4145 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
Ti6Al4V sheet material is subjected to simple shear deformation with strain ratio's of 10%, 30% and 50%. Optical microscopy, transmission electron microscopy and electron backscatter diffraction techniques are applied to study the presence and morphology of deformation twins. Only the View the MathML source type of twins seems to be present with a volume fraction below 1%. These View the MathML source twins show a high density of basal stacking faults of the ABABACAC type identified using atomic resolution transmission electron microscopy. A resolved shear stress analysis shows that twins most often occur on those planes with the highest resolved shear stresses, but that the starting texture is not beneficial for the occurrence of twins. It is further suggested that a transitory strain hardening regime observed around 530 MPa might be related with the onset of twinning. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000278766800068 |
Publication Date |
2010-03-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0921-5093; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.094 |
Times cited |
20 |
Open Access |
|
|
Notes |
Iap |
Approved |
Most recent IF: 3.094; 2010 IF: 2.101 |
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Call Number |
UA @ lucian @ c:irua:82291 |
Serial |
2212 |
Permanent link to this record |
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Author |
Mao, M.; Wang, Y.N.; Bogaerts, A. |
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Title |
Numerical study of the plasma chemistry in inductively coupled SF6 and SF6/AR plasmas used for deep silicon etching applications |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
Volume |
44 |
Issue |
43 |
Pages |
435202,1-435202,15 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
A hybrid model, called the hybrid plasma equipment model, was used to study inductively coupled SF6 plasmas used for Si etching applications. The plasma properties such as number densities of electrons, positive and negative ions, and neutrals are calculated under typical etching conditions. The electron kinetics is analysed by means of the electron energy probability function. The plasma chemistry taking place in pure SF6 and in an Ar/SF6 mixture is also discussed, and finally the effect of the argon fraction on the plasma properties is investigated. |
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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 |
000296591100004 |
Publication Date |
2011-10-13 |
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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 |
|
Series Issue |
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Edition |
|
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ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.588 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2011 IF: 2.544 |
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Call Number |
UA @ lucian @ c:irua:91754 |
Serial |
2409 |
Permanent link to this record |
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|
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Author |
De Meulenaere, P.; Van Tendeloo, G.; van Landuyt, J.; van Dyck, D. |
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Title |
On the interpretation of HREM images of partially ordered alloys |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
|
Volume |
60 |
Issue |
2 |
Pages |
265-282 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
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Abstract |
The ordering for 11/20 alloys has been studied by high-resolution electron microscopy (HREM). The distribution of the intensity maxima in the HREM image have been statistically examined, which provides a profound basis for the image interpretation. Processing of the HREM images allows ''dark-field'' images to be obtained, exhibiting a two-dimensional distribution of those columns which contain the most information in order to interpret the short-range order correlations. Pair correlations and higher cluster correlations between projected columns can be visualised, providing unique information about the ordering as retrieved from an experimental result without any other assumption. The method has been applied to Au4Cr and to Au4Mn to interpret the quenched short-range order state and the transition to long-range order. |
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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 |
A1995TZ14700008 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0304-3991; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.436 |
Times cited |
20 |
Open Access |
|
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Notes |
|
Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:13014 |
Serial |
2438 |
Permanent link to this record |
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Author |
Cheng, J.-P.; Zhang, X.B.; Ye, Y.; Tu, J.P.; Liu, F.; Tao, X.Y.; Geise, H.J.; Van Tendeloo, G. |
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Title |
Production of carbon nanotubes with marine manganese nodule as a versatile catalyst |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Microporous and mesoporous materials |
Abbreviated Journal |
Micropor Mesopor Mat |
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Volume |
81 |
Issue |
|
Pages |
73-78 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000229665200008 |
Publication Date |
2005-03-05 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
1387-1811; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.615 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.615; 2005 IF: 3.355 |
|
Call Number |
UA @ lucian @ c:irua:54791 |
Serial |
2722 |
Permanent link to this record |
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|
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Author |
Smeulders, G.; Meynen, V.; van Baelen, G.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.; Maes, B.U.W.; Cool, P. |
|
Title |
Rapid microwave-assisted synthesis of benzene bridged periodic mesoporous organosilicas |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
Volume |
19 |
Issue |
19 |
Pages |
3042-3048 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY) |
|
Abstract |
Following extended use in organic chemistry, microwave-assisted synthesis is gaining more importance in the field of inorganic chemistry, especially for the synthesis of nanoporous materials. It offers some major advantages such as a significant shortening of the synthesis time and an improved promotion of nucleation. In the research here reported, microwave technology is applied for the synthesis of benzene bridged PMOs (periodic mesoporous organosilicas). PMOs are one of the latest innovations in the field of hybrid ordered mesoporous materials and have attracted much attention because of their feasibility in electronics, catalysis, separation and sorption applications. The different synthesis steps (stirring, aging and extraction) of the classical PMO synthesis are replaced by microwave-assisted synthesis steps. The characteristics of the as-synthesized materials are evaluated by X-ray diffraction, N2-sorption, thermogravimetric analysis, scanning- and transmission electron microscopy. The microwave-assisted synthesis drastically reduces the synthesis time by more than 40 hours without any loss in structural properties, such as mesoscale and molecular ordering. The porosity of the PMO materials has even been improved by more than 25%. Moreover, the number of handling/transfer steps and amounts of chemicals and waste are drastically reduced. The study also shows that there is a clear time (1 to 3 hours) and temperature frame (373 K to 403 K) wherein synthesis of benzene bridged PMO is optimal. In conclusion, the microwave-assisted synthesis pathway allows an improved material to be obtained in a more economical way i.e. a much shorter time with fewer chemicals and less waste. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
|
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Language |
|
Wos |
000265919300024 |
Publication Date |
2009-03-17 |
|
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
|
Times cited |
20 |
Open Access |
|
|
Notes |
Fwo; Iwt |
Approved |
Most recent IF: NA |
|
Call Number |
UA @ lucian @ c:irua:76844 |
Serial |
2810 |
Permanent link to this record |
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|
|
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Author |
Lukyanchuk, I.; Vinokur, V.M.; Rydh, A.; Xie, R.; Milošević, M.V.; Welp, U.; Zach, M.; Xiao, Z.L.; Crabtree, G.W.; Bending, S.J.; Peeters, F.M.; Kwok, W.K. |
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Title |
Rayleigh instability of confined vortex droplets in critical superconductors |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Nature physics |
Abbreviated Journal |
Nat Phys |
|
Volume |
11 |
Issue |
11 |
Pages |
21-25 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Depending on the Ginzburg-Landau parameter kappa, superconductors can either be fully diamagnetic if kappa < 1/root 2 (type I superconductors) or allow magnetic flux to penetrate through Abrikosov vortices if kappa > 1/root 2 (type II superconductors; refs 1,2). At the Bogomolny critical point, kappa = kappa(c) = 1/root 2, a state that is infinitely degenerate with respect to vortex spatial configurations arises(3,4). Despite in-depth investigations of conventional type I and type II superconductors, a thorough understanding of the magnetic behaviour in the near-Bogomolny critical regime at kappa similar to kappa(c) remains lacking. Here we report that in confined systems the critical regime expands over a finite interval of kappa forming a critical superconducting state. We show that in this state, in a sample with dimensions comparable to the vortex core size, vortices merge into a multi-quanta droplet, which undergoes Rayleigh instability(5) on increasing kappa and decays by emitting single vortices. Superconducting vortices realize Nielsen-Olesen singular solutions of the Abelian Higgs model, which is pervasive in phenomena ranging from quantum electrodynamics to cosmology(6-9). Our study of the transient dynamics of Abrikosov-Nielsen-Olesen vortices in systems with boundaries promises access to non-trivial effects in quantum field theory by means of bench-top laboratory experiments. |
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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 |
000346831100018 |
Publication Date |
2014-11-06 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
1745-2473;1745-2481; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
22.806 |
Times cited |
20 |
Open Access |
|
|
Notes |
; We would like to thank N. Nekrasov for illuminating discussions. The work was supported by the US Department of Energy, Office of Science Materials Sciences and Engineering Division (V.M.V., W.K.K., U.W., R.X., M.Z., Z.L.X., G.W.C. and partially I.L. through the Materials Theory Institute), by FP7-IRSES-SIMTECH and ITN-NOTEDEV programs (I.L.), and by the Flemish Science Foundation (FWO-Vlaanderen) (M.V.M. and F.M.P.). ; |
Approved |
Most recent IF: 22.806; 2015 IF: 20.147 |
|
Call Number |
c:irua:122791 c:irua:122791 |
Serial |
2815 |
Permanent link to this record |
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Author |
Scuracchio, P.; Costamagna; Peeters, F.M.; Dobry, A. |
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Title |
Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
90 |
Issue |
3 |
Pages |
035429 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Quantum thermal transport in armchair and zigzag graphene nanoribbons is investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and energy dispersions as given by a fifth-nearest-neighbor force-constant model (5NNFCM) and by elasticity theory of continuum membranes (ETCM). For free-edge ribbons, we discuss the behavior of an additional acoustic edge-localized flexural mode, known as fourth acoustic branch (4ZA), which has a small gap when it is obtained by the 5NNFCM. Then, we show that ribbons with supported edges have a sample-size dependent energy gap in the phonon spectrum which is particularly large for in-plane modes. Irrespective to the calculation method and the boundary condition, the dependence of the energy gap for the low-energy optical phonon modes against the ribbon width W is found to be proportional to 1/W for in-plane, and 1/W-2 for out-of-plane phonon modes. Using the 5NNFCM, the ballistic thermal conductance and its contributions from every single phonon mode are then obtained by the nonequilibrium Green's function technique. We found that, while edge and central localized single atomic vacancies do not affect the low-energy transmission function of in-plane phonon modes, they reduce considerably the contributions of the flexural modes. On the other hand, in-plane modes contributions are strongly dependent on the boundary conditions and at low temperatures can be highly reduced in supported-edge samples. These findings could open a route to engineer graphene based devices where it is possible to discriminate the relative contribution of polarized phonons and to tune the thermal transport on the nanoscale. |
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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 |
000339443800009 |
Publication Date |
2014-07-21 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
20 |
Open Access |
|
|
Notes |
; Discussions with S. D. Dalosto and K. H. Michel are gratefully acknowledged. This work was partially supported by PIP 11220090100392 of CONICET (Argentina) and the Flemish Science Foundation (FWO-VI). We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
|
Call Number |
UA @ lucian @ c:irua:118698 |
Serial |
2911 |
Permanent link to this record |
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Author |
Marikutsa, A.V.; Rumyantseva, M.N.; Frolov, D.D.; Morozov, I.V.; Boltalin, A.I.; Fedorova, A.A.; Petukhov, I.A.; Yashina, L.V.; Konstantinova, E.A.; Sadovskaya, E.M.; Abakumov, A.M.; Zubavichus, Y.V.; Gaskov, A.M.; |
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Title |
Role of PdOx and RuOy clusters in oxygen exchange between nanocrystalline tin dioxide and the gas phase |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
Volume |
117 |
Issue |
45 |
Pages |
23858-23867 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
Abstract |
The effect of palladium- and ruthenium-based clusters on nanocrystalline tin dioxide interaction with oxygen was studied by temperature-programmed oxygen isotopic exchange with mass-spectrometry detection. The modification of aqueous sol-gel prepared SnO2 by palladium and, to a larger extent, by ruthenium, increases surface oxygen concentration on the materials. The revealed effects on oxygen exchange-lowering the threshold temperature, separation of surface oxygen contribution to the process, increase of heteroexchange rate and oxygen diffusion coefficient, decrease of activation energies of exchange and diffusion-were more intensive for Ru-modified SnO2 than in the case of SnO2/Pd. The superior promoting activity of ruthenium on tin dioxide interaction with oxygen was interpreted by favoring the dissociative O-2 adsorption and increasing the oxygen mobility, taking into account the structure and chemical composition of the modifier clusters. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000327110500046 |
Publication Date |
2013-10-04 |
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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 |
|
Series Issue |
|
Edition |
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
Call Number |
UA @ lucian @ c:irua:112706 |
Serial |
2924 |
Permanent link to this record |
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Author |
Zhang, Q.-Z.; Zhao, S.-X.; Jiang, W.; Wang, Y.-N. |
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Title |
Separate control between geometrical and electrical asymmetry effects in capacitively coupled plasmas |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
45 |
Issue |
30 |
Pages |
305203 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Both geometrical and electrical asymmetry effects in capacitive argon discharges are investigated using a two-dimensional particle-in-cell coupled with Monte Carlo collision model. When changing the ratio of the top and bottom electrode surface areas and the phase shift between the two applied harmonics, the induced self-bias was found to develop separately. By adjusting the ratio between the high and low harmonic amplitudes, the electrical asymmetry effect at a fixed phase shift can be substantially optimized. However, the self-bias caused by the geometrical asymmetry hardly changed. Moreover, the separate control of these two asymmetry effects can also be demonstrated from their power absorption profiles. Both the axial and radial plasma density distributions can be modulated by the electrical asymmetry effect. |
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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 |
000306475200007 |
Publication Date |
2012-07-10 |
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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 |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.588 |
Times cited |
20 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 2.588; 2012 IF: 2.528 |
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Call Number |
UA @ lucian @ c:irua:100751 |
Serial |
2984 |
Permanent link to this record |
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Author |
Liu, Y.H.; Chen, Z.Y.; Huang, F.; Yu, M.Y.; Wang, L.; Bogaerts, A. |
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Title |
Simulation of disk- and band-like voids in dusty plasma systems |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physics of plasmas |
Abbreviated Journal |
Phys Plasmas |
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Volume |
13 |
Issue |
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Pages |
052110,1-6 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Woodbury, N.Y. |
Editor |
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Language |
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Wos |
000237943000011 |
Publication Date |
2006-05-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
ISSN |
1070-664X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.115 |
Times cited |
20 |
Open Access |
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|
Notes |
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Approved |
Most recent IF: 2.115; 2006 IF: 2.258 |
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Call Number |
UA @ lucian @ c:irua:57858 |
Serial |
3011 |
Permanent link to this record |
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Author |
Barbier, M.; Papp, G.; Peeters, F.M. |
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Title |
Snake states and Klein tunneling in a graphene Hall bar with a pn-junction |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
Volume |
100 |
Issue |
16 |
Pages |
163121-163121,3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
The Hall (R-H) and bend (R-B) resistances of a graphene Hall bar structure containing a pn-junction are calculated when in the ballistic regime. The simulations are done using the billiard model. Introducing a pn-junction-dividing the Hall bar geometry in two regions-leads to two distinct regimes exhibiting very different physics: (1) both regions are of n-type and (2) one region is n-type and the other p-type. In regime (1), a “Hall plateau”-an enhancement of the resistance-appears for R-H. On the other hand, in regime (2), we found a negative R-H, which approaches zero for large B. The bend resistance is highly asymmetric in regime (2) and the resistance increases with increasing magnetic field B in one direction while it reduces to zero in the other direction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704667] |
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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 |
000303128500064 |
Publication Date |
2012-04-20 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
20 |
Open Access |
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|
Notes |
; This work was supported by IMEC, the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF-EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
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Call Number |
UA @ lucian @ c:irua:99129 |
Serial |
3047 |
Permanent link to this record |
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Author |
Ferreira, W.P.; Carvalho, J.C.N.; Oliveira, P.W.S.; Farias, G.A.; Peeters, F.M. |
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Title |
Structural and dynamical properties of a quasi-one-dimensional classical binary system |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
77 |
Issue |
1 |
Pages |
014112,1-11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000252862200028 |
Publication Date |
2008-01-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:67816 |
Serial |
3194 |
Permanent link to this record |
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Author |
Van der Paal, J.; Verlackt, C.C.; Yusupov, M.; Neyts, E.C.; Bogaerts, A. |
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Title |
Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
48 |
Issue |
48 |
Pages |
155202 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function. |
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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 |
000351856600007 |
Publication Date |
2015-03-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.588 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2015 IF: 2.721 |
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Call Number |
c:irua:124230 |
Serial |
3242 |
Permanent link to this record |
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Author |
Slanina, Z.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
The structure, energetics, and harmonic vibrations of B3N |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
201 |
Issue |
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Pages |
54-58 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1993KF37900010 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.897 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:6145 |
Serial |
3302 |
Permanent link to this record |
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Author |
Janssen, W.; Turner, S.; Sakr, G.; Jomard, F.; Barjon, J.; Degutis, G.; Lu, Y.G.; D'Haen, J.; Hardy, A.; Bael, M.V.; Verbeeck, J.; Van Tendeloo, G.; Haenen, K. |
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Title |
Substitutional phosphorus incorporation in nanocrystalline CVD diamond thin films |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physica status solidi: rapid research letters |
Abbreviated Journal |
Phys Status Solidi-R |
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Volume |
8 |
Issue |
8 |
Pages |
705-709 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Nanocrystalline diamond (NCD) thin films were produced by chemical vapor deposition (CVD) and doped by the addition of phosphine to the gas mixture. The characterization of the films focused on probing the incorporation and distribution of the phosphorus (P) dopants. Electron microscopy evaluated the overall film morphology and revealed the interior structure of the nanosized grains. The homogeneous films with distinct diamond grains featured a notably low sp(2):sp(3)-ratio as confirmed by Raman spectroscopy. High resolution spectroscopy methods demonstrated a homogeneous P-incorporation, both in-depth and in-plane. The P concentration in the films was determined to be in the order of 10(19) cm(-3) with a significant fraction integrated at substitutional donor sites. (C) 2014 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim |
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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 |
Berlin |
Editor |
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Language |
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Wos |
000340484100007 |
Publication Date |
2014-06-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1862-6254; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.032 |
Times cited |
20 |
Open Access |
|
|
Notes |
Fwo G055510n; G056810n; G.045612; 246791 Countatoms; 312483 Esteem2; esteem2_jra3 |
Approved |
Most recent IF: 3.032; 2014 IF: 2.142 |
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Call Number |
UA @ lucian @ c:irua:119220 |
Serial |
3346 |
Permanent link to this record |
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Author |
Huang, W.; Zhang, X.-B.; Tu, J.; Kong, F.; Ning, Y.; Xu, J.; Van Tendeloo, G. |
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Title |
Synthesis and characterization of graphite nanofibers deposited on nickel foams |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
4 |
Issue |
21 |
Pages |
5325-5329 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Nickel foams were used as catalysts to dissociate acetylene and deposit carbon atoms. Graphite nanofibers with distinct structures were developed at 550degreesC with nickel foams pretreated with hydrogen. HREM observations showed that the graphite layers of the nanofibers were aligned at a certain angle to the fiber axis. It is suggested that hydrogen treatment and metal catalysts have a tremendous impact on the yields and microstructures of the graphite nanofibers. The growth mechanism of these fish-bone graphite nanofibers is also discussed. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000178635300016 |
Publication Date |
2002-10-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
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|
Notes |
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Approved |
Most recent IF: 4.123; 2002 IF: 1.838 |
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Call Number |
UA @ lucian @ c:irua:94938 |
Serial |
3411 |
Permanent link to this record |
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Author |
Sun, M.; Rousse, G.; Abakumov, A.M.; Saubanere, M.; Doublet, M.-L.; Rodriguez-Carvajal, J.; Van Tendeloo, G.; Tarascon, J.-M. |
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Title |
Li2Cu2O(SO4)2: a possible electrode for sustainable Li-based batteries showing a 4.7 V redox activity vs Li+/Li0 |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
27 |
Issue |
27 |
Pages |
3077-3087 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Li-ion batteries rely on the use of insertion positive electrodes with performances scaling with the redox potential of the 31) metals accompanying Liuptake/removal. Although not commonly studied, the Cu2+/Cu3+ redox potential has been predicted from theoretical calculations to possibly offer a high operating voltage redox couple. We herein report the synthesis and crystal structure of a hitherto-unknown oxysulfate phase, Li2Cu2O(SO4)(2), which contains infinite edgesharing CuO4 chains and presents attractive electrochemical redox activity with respect to Li+/Li, namely amphoteric characteristics. Li2Cu2O(SO4)(2) shows redox activity at 4.7 V vs Li+/Li corresponding to the oxidation of Cu2+ to Cu3+ enlisting ligand holes and associated with the reversible uptake-removal of 0.3 Li. Upon reduction, this compound reversibly uptakes similar to 2 Li at an average potential of about 2.5 V vs Li+/Li, associated with the Cu2+/Cu+ redox couple. The mechanism of the reactivity upon reduction is discussed in detail, with particular attention to the occasional appearance of an oscillation wave in the discharge profile. Our work demonstrates that Cu-based compounds can indeed be fertile scientific ground in the search for new high-energy-density electrodes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
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Wos |
000353865800043 |
Publication Date |
2015-03-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
ISSN |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
9.466 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 9.466; 2015 IF: 8.354 |
|
Call Number |
c:irua:126061 |
Serial |
3541 |
Permanent link to this record |
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Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
|
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Language |
|
Wos |
000349616400080 |
Publication Date |
2015-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
|
|
Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
|
Call Number |
c:irua:123218 |
Serial |
3592 |
Permanent link to this record |
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Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Ealet, B.; Pourtois, G.; Chiappe, D.; Cinquanta, E.; Grazianetti, C.; Fanciulli, M.; Molle, A.; Afanas’ev, V.V.; Stesmans, A.; |
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Title |
Theoretical aspects of graphene-like group IV semiconductors |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
|
Volume |
291 |
Issue |
|
Pages |
98-103 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000329327700022 |
Publication Date |
2013-09-18 |
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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 |
|
|
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.387 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.387; 2014 IF: 2.711 |
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Call Number |
UA @ lucian @ c:irua:113765 |
Serial |
3603 |
Permanent link to this record |
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Author |
Goris, B.; van Huis, M.A.; Bals, S.; Zandbergen, H.W.; Manna, L.; Van Tendeloo, G. |
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Title |
Thermally induced structural and morphological changes of CdSe/CdS octapods |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Small |
Abbreviated Journal |
Small |
|
Volume |
8 |
Issue |
6 |
Pages |
937-942 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Branched nanostructures are of great interest because of their promising optical and electronic properties. For successful and reliable integration in applications such as photovoltaic devices, the thermal stability of the nanostructures is of major importance. Here the different domains (CdSe cores, CdS pods) of the heterogeneous octapods are shown to have different thermal stabilities, and heating is shown to induce specific shape changes. The octapods are heated from room temperature to 700 °C, and investigated using (analytical and tomographic) transmission electron microscopy (TEM). At low annealing temperatures, pure Cd segregates in droplets at the outside of the octapods, indicating non-stochiometric composition of the octapods. Furthermore, the tips of the pods lose their faceting and become rounded. Further heating to temperatures just below the sublimation temperature induces growth of the zinc blende core at the expense of the wurtzite pods. At higher temperatures, (500700 °C), sublimation of the octapods is observed in real time in the TEM. Three-dimensional tomographic reconstructions reveal that the four pods pointing into the vacuum have a lower thermal stability than the four pods that are in contact with the support. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000301718800021 |
Publication Date |
2012-01-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
1613-6810; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
8.643 |
Times cited |
20 |
Open Access |
|
|
Notes |
Fwo; Esteem 026019 |
Approved |
Most recent IF: 8.643; 2012 IF: 7.823 |
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Call Number |
UA @ lucian @ c:irua:95040 |
Serial |
3633 |
Permanent link to this record |
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Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
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Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
Volume |
6 |
Issue |
|
Pages |
11981-11987 |
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Keywords |
A1 Journal article; PLASMANT |
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Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
|
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Language |
|
Wos |
000343000800049 |
Publication Date |
2014-07-24 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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Call Number |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
Permanent link to this record |
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Author |
Engelmann; Bogaerts, A.; Neyts, E.C. |
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Title |
Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
Volume |
6 |
Issue |
20 |
Pages |
11981-11987 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000343000800049 |
Publication Date |
2014-07-24 |
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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 |
|
Series Issue |
|
Edition |
|
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ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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Call Number |
UA @ lucian @ c:irua:121106 |
Serial |
3637 |
Permanent link to this record |