Records |
Author |
Verheyen, C.; Silva, T.; Guerra, V.; Bogaerts, A. |
Title |
The effect of H2O on the vibrational populations of CO2in a CO2/H2O microwave plasma: a kinetic modelling investigation |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
29 |
Issue |
9 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
095009 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes. |
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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 |
000570601300001 |
Publication Date |
2020-09-16 |
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 |
|
ISSN |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
|
Notes |
Fonds Wetenschappelijk Onderzoek, 1184820N ; Fundação para a Ciência e a Tecnologia, under projects UIDB/50010/2020 and ; This research was supported by FWO–PhD fellowshipaspirant, Grant 1184820N. VG and TS were partially supported by the Portuguese FCT, under projects UIDB/50010/2020 and UIDP/50010/2020 |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
Call Number |
PLASMANT @ plasmant @c:irua:172011 |
Serial |
6433 |
Permanent link to this record |
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Author |
Vargas Paredes, A.A.; Shanenko, A.A.; Vagov, A.; Milošević, M.V.; Perali, A. |
Title |
Crossband versus intraband pairing in superconductors: signatures and consequences of the interplay |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
9 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
094516-94517 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We analyze the paradigmatic competition between intraband and crossband Cooper-pair formation in twoband superconductors, neglected in most works to date. We derive the phase-sensitive gap equations and describe the crossover between the intraband-dominated and the crossband-dominated regimes, delimited by a “gapless” state. Experimental signatures of crosspairing comprise notable gap splitting in the excitation spectrum, non-BCS behavior of gaps versus temperature, as well as changes in the pairing symmetry as a function of temperature. The consequences of these findings are illustrated on the examples of MgB2 and Ba0.6K0.4Fe2As2. |
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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 |
000522074900002 |
Publication Date |
2020-03-27 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
14 |
Open Access |
|
Notes |
; This collaborative work was fostered within the international Multi Super network on Multi-condensate Superconductivity and Superfluidity [70]. The authors thank Andrea Guidini for his help during the initial stage of this work and Laura Fanfarillo for useful discussions. This work was partially supported by the Italian MIUR through the PRIN 2015 program (Contract No. 2015C5SEJJ001) and the Research Foundation -Flanders (FWO). A.A.V.-P. acknowledges support by the joint doctoral program and by the Erasmus+ exchange between the University of Antwerp and the University of Camerino. M.V.M. gratefully acknowledges support from a Visiting Professorship at the University of Camerino. A.S. and A.V. acknowledge support from the CAPES/Print Grant, Process No. 88887.333666/ 2019-00 (Brazil) and the Russian Science Foundation Project No. 18-12-00429, respectively. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:168605 |
Serial |
6479 |
Permanent link to this record |
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Author |
Reijniers, J.; Partoens, B.; Steckel, J.; Peremans, H. |
Title |
HRTF measurement by means of unsupervised head movements with respect to a single fixed speaker |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Ieee Access |
Abbreviated Journal |
Ieee Access |
Volume |
8 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
92287-92300 |
Keywords |
A1 Journal article; Mass communications; Engineering Management (ENM); Condensed Matter Theory (CMT); Co-Design of Cyber-Physical Systems (Cosys-Lab) |
Abstract |
In a standard state-of-the-art measurement the head-related transfer function (HRTF) is obtained in an anechoic room with an elaborate setup involving multiple calibrated loudspeakers. In search for a simplified method that would open up the possibility for an HRTF measurement in a home environment, it has been suggested that this setup could be replaced with one with a single, fixed loudspeaker. In such a setup, the subject samples different directions by moving the head with respect to this loudspeaker, while the head movements are tracked in some way. In this paper, the feasibility of such an approach is studied. To this end, the HRTF is measured in an unmodified (non-anechoic) room by means of a single external speaker and a high resolution head tracking system. The differences between the dynamically obtained HRTF and the standard static HRTF are investigated, and are shown to be mostly due to variable torso reflections. |
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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 |
000539041600001 |
Publication Date |
2020-05-15 |
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 |
2169-3536 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
4 |
Open Access |
|
Notes |
; This work was supported in part by the Research Foundation Flanders (FWO) under Grant G023619N, and in part by the Agency for Innovation and Entrepreneurship (VLAIO). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.244 |
Call Number |
UA @ admin @ c:irua:170318 |
Serial |
6539 |
Permanent link to this record |
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Author |
Bafekry, A.; Neek-Amal, M. |
Title |
Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
8 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
085417-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)]. |
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 |
000515659700007 |
Publication Date |
2020-02-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
24 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:167760 |
Serial |
6640 |
Permanent link to this record |
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Author |
Nguyen, H.T.T.; Obeid, M.M.; Bafekry, A.; Idrees, M.; Vu, T.V.; Phuc, H., V; Hieu, N.N.; Le Hoa, T.; Amin, B.; Nguyen, C., V |
Title |
Interfacial characteristics, Schottky contact, and optical performance of a graphene/Ga2SSe van der Waals heterostructure: Strain engineering and electric field tunability |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
7 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
075414-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional graphene-based van der Waals heterostructures have received considerable interest because of their intriguing characteristics compared with the constituent single-layer two-dimensional materials. Here, we investigate the interfacial characteristics, Schottky contact, and optical performance of graphene/Ga2SSe van der Waals (vdW) heterostructure using first-principles calculations. The effects of stacking patterns, electric gating, and interlayer coupling on the interfacial properties of graphene/Ga2SSe heterostructures are also examined. Our results demonstrate that the Dirac cone of graphene is well preserved at the F point in all stacking patterns due to the weak vdW interactions, which keep the heterostructures feasible such that they can be obtained in further experiments. Moreover, depending on the stacking patterns, a small band gap of about 13-17 meV opens in graphene and has a high carrier mobility, indicating that the graphene/Ga2SSe heterostructures are potential candidates for future high-speed nanoelectronic applications. In the ground state, the graphene/Ga2SSe heterostructures form an n-type Schottky contact. The transformation from an n-type to a p-type Schottky contact or to an Ohmic contact can be forced by electric gating or by varying the interlayer coupling. Our findings could provide physical guidance for designing controllable Schottky nanodevices with high electronic and optical performances. |
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 |
000557294500006 |
Publication Date |
2020-08-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
12 |
Open Access |
|
Notes |
; This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant No. 103.01-2019.05. The authors declare that there are no conflicts of interest regarding the publication of this paper. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:171163 |
Serial |
6549 |
Permanent link to this record |
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Author |
Mirzakhani, M.; Peeters, F.M.; Zarenia, M. |
Title |
Circular quantum dots in twisted bilayer graphene |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
7 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
075413 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Within a tight-binding approach, we investigate the effect of twisting angle on the energy levels of circular bilayer graphene (BLG) quantum dots (QDs) in both the absence and presence of a perpendicular magnetic field. The QDs are defined by an infinite-mass potential, so that the specific edge effects are not present. In the absence of magnetic field (or when the magnetic length is larger than the moire length), we show that the low-energy states in twisted BLG QDs are completely affected by the formation of moire patterns, with a strong localization at AA-stacked regions. When magnetic field increases, the energy gap of an untwisted BLG QD closes with the edge states, localized at the boundaries between the AA- and AB-stacked spots in a twisted BLG QD. Our observation of the spatial localization of the electrons in twisted BLG QDs can be experimentally probed by low-bias scanning tunneling microscopy measurements. |
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 |
000512772200004 |
Publication Date |
2020-02-13 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
19 |
Open Access |
|
Notes |
; We gratefully acknowledge discussions with I. Snyman. M.Z. acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG0205ER46203. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:166493 |
Serial |
6470 |
Permanent link to this record |
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Author |
Zhang, L.; Zhang, Y.-Y.; Zha, G.-Q.; Milošević, M.V.; Zhou, S.-P. |
Title |
Skyrmionic chains and lattices in s plus id superconductors |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
064501 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report characteristic vortex configurations in s + id superconductors with time-reversal symmetry breaking, exposed to magnetic field. A vortex in the s + id state tends to have an opposite phase winding between s- and d-wave condensates. We find that this peculiar feature together with the competition between s- and d-wave symmetry results in three distinct classes of vortical configurations. When either s or d condensate absolutely dominates, vortices form a conventional lattice. However, when one condensate is relatively dominant, vortices organize in chains that exhibit skyrmionic character, separating the chiral components of the s +/- id order parameter into domains within and outside the chain. Such skyrmionic chains are found stable even at high magnetic field. When s and d condensates have comparable strength, vortices split cores in two chiral components to form full-fledged skyrmions, i.e., coreless topological structures with an integer topological charge, organized in a lattice. We provide characteristic magnetic field distributions of all states, enabling their identification in, e.g., scanning Hall probe and scanning SQUID experiments. These unique vortex states are relevant for high-T-c cuprate and iron-based superconductors, where the relative strength of competing pairing symmetries is expected to be tuned by temperature and/or doping level, and can help distinguish s + is and s + id superconducting phases. |
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 |
000510745600005 |
Publication Date |
2020-02-03 |
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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
7 |
Open Access |
|
Notes |
; The authors acknowledge useful discussions with Yong-Ping Zhang. This research was supported by the National Natural Science Foundation of China under Grants No. 61571277 and No. 61771298. L.-F.Z. and M.V.M. acknowledge support from Research Foundation-Flanders (FWO-Vlaanderen). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:166507 |
Serial |
6605 |
Permanent link to this record |
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Author |
Topalovic, D.B.; Arsoski, V.V.; Tadic, M.Z.; Peeters, F.M. |
Title |
Asymmetric versus symmetric HgTe/CdxHg1-x Te double quantum wells: Bandgap tuning without electric field |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
064301-64308 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the electron states in double asymmetric HgTe / Cd x Hg 1 – x Te quantum wells grown along the [ 001 ] direction. The subbands are computed by means of the envelope function approximation applied to the eight-band Kane k . mml:mspace width=“.1em”mml:mspace p model. The asymmetry of the confining potential of the double quantum wells results in a gap opening, which is absent in the symmetric system where it can only be induced by an applied electric field. The bandgap and the subbands are affected by spin-orbit coupling, which is a consequence of the asymmetry of the confining potential. The electron-like and hole-like states are mainly confined in different quantum wells, and the enhanced hybridization between them opens a spin-dependent hybridization gap at a finite in-plane wavevector. We show that both the ratio of the widths of the two quantum wells and the mole fraction of the C d x H g 1 – x Te barrier control both the energy gap between the hole-like states and the hybridization gap. The energy subbands are shown to exhibit inverted ordering, and therefore, a nontrivial topological phase could emerge in the system. |
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 |
000561339300001 |
Publication Date |
2020-08-10 |
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 |
Impact Factor |
3.2 |
Times cited |
4 |
Open Access |
|
Notes |
; This research was funded by the Ministry of Education, Science and Technological Development of the Republic of Serbia and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:171146 |
Serial |
6453 |
Permanent link to this record |
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Author |
Wang, J.; Andelkovic, M.; Wang, G.; Peeters, F.M. |
Title |
Molecular collapse in graphene: Sublattice symmetry effect |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
064108-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Atomic collapse can be observed in graphene because of its large “effective” fine structure constant, which enables this phenomenon to occur for an impurity charge as low as Z(c) similar to 1-2. Here we investigate the effect of the sublattice symmetry on molecular collapse in two spatially separated charge tunable vacancies, which are located on the same (A-A type) or different (A-B type) sublattices. We find that the broken sublattice symmetry: (1) does not affect the location of the main bonding and antibonding molecular collapse peaks, (2) but shifts the position of the satellite peaks, because they are a consequence of the breaking of the local sublattice symmetry, and (3) there are vacancy characteristic collapse peaks that only occur for A-B type vacancies, which can be employed to distinguish them experimentally from the A-A type. As the charge, energy, and separation distance increase, the additional collapse features merge with the main molecular collapse peaks. We show that the spatial distribution around the vacancy site of the collapse states allows us to differentiate the molecular from the frustrated collapse. |
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 |
000562320700002 |
Publication Date |
2020-08-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
3 |
Open Access |
|
Notes |
; This work was supported by the National Natural Science Foundation of China (Grants No. 61874038 and No. 61704040), National Key R&D Program Grant 2018YFE0120000, the scholarship from China Scholarship Council (CSC: 201908330548), and TRANS2DTMD FlagEra project. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:172065 |
Serial |
6562 |
Permanent link to this record |
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Author |
Torsello, D.; Ummarino, G.A.; Bekaert, J.; Gozzelino, L.; Gerbaldo, R.; Tanatar, M.A.; Canfield, P.C.; Prozorov, R.; Ghigo, G. |
Title |
Tuning the intrinsic anisotropy with disorder in the CaKFE₄As₄ superconductor |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
Volume |
13 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
064046-64049 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report on the anisotropy of the London penetration depth of CaKFe4As4, discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe4As4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T-c approximate to 35 K. The London penetration depth lambda(L) is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions lambda(L,ab) and lambda(L,c) and obtain the anisotropy parameter gamma(lambda) = lambda(L,c)/lambda(L,ab). The gamma(lambda) (T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of gamma(lambda) (T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as gamma(lambda) on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe4As4 in the production of wires. |
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 |
000540915800003 |
Publication Date |
2020-06-19 |
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 |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.6 |
Times cited |
4 |
Open Access |
|
Notes |
; This work was partially supported by the Italian Ministry of Education, University and Research (Project PRIN “HIBiSCUS,” Grant No. 201785KWLE). J.B. acknowledges the support of a postdoctoral fellowship of the Research Foundation-Flanders (FWO). The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Work done at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. G.A.U. acknowledges support from the MEPhI Academic Excellence Project (Contract No. 702.a03.21.0005). ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
Call Number |
UA @ admin @ c:irua:170178 |
Serial |
6641 |
Permanent link to this record |
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Author |
Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. |
Title |
Three-dimensional electron-hole superfluidity in a superlattice close to room temperature |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
060503 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers. |
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 |
000562320700001 |
Publication Date |
2020-08-25 |
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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:172064 |
Serial |
6628 |
Permanent link to this record |
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Author |
Lebedev, N.; Stehno, M.; Rana, A.; Gauquelin, N.; Verbeeck, J.; Brinkman, A.; Aarts, J. |
Title |
Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃ interfaces |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
5 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
055001 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity. |
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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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Language |
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Wos |
000588209300001 |
Publication Date |
2020-10-14 |
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 |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
; NL and JA gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). The authors thank J Jobst, S Smink, K Lahabi and G Koster for useful discussion. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:173679 |
Serial |
6545 |
Permanent link to this record |
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Author |
McNaughton, B.; Milošević, M.V.; Perali, A.; Pilati, S. |
Title |
Boosting Monte Carlo simulations of spin glasses using autoregressive neural networks |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
Volume |
101 |
Issue |
5 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
053312 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after they have learned a probability distribution from a dataset, they allow exact and efficient sampling of typical system configurations. Here we employ a neural autoregressive distribution estimator (NADE) to boost Markov chain Monte Carlo (MCMC) simulations of a paradigmatic classical model of spin-glass theory, namely, the two-dimensional Edwards-Anderson Hamiltonian. We show that a NADE can be trained to accurately mimic the Boltzmann distribution using unsupervised learning from system configurations generated using standard MCMC algorithms. The trained NADE is then employed as smart proposal distribution for the Metropolis-Hastings algorithm. This allows us to perform efficient MCMC simulations, which provide unbiased results even if the expectation value corresponding to the probability distribution learned by the NADE is not exact. Notably, we implement a sequential tempering procedure, whereby a NADE trained at a higher temperature is iteratively employed as proposal distribution in a MCMC simulation run at a slightly lower temperature. This allows one to efficiently simulate the spin-glass model even in the low-temperature regime, avoiding the divergent correlation times that plague MCMC simulations driven by local-update algorithms. Furthermore, we show that the NADE-driven simulations quickly sample ground-state configurations, paving the way to their future utilization to tackle binary optimization problems. |
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 |
000535862000014 |
Publication Date |
2020-05-28 |
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 |
1539-3755; 1550-2376 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.366 |
Times cited |
15 |
Open Access |
|
Notes |
; The authors thank I. Murray, G. Carleo, and F. RicciTersenghi for useful discussions. Financial support from the FAR2018 project titled “Supervised machine learning for quantum matter and computational docking” of the University of Camerino and from the Italian MIUR under Project No. PRIN2017 CEnTraL 20172H2SC4 is gratefully acknowledged. S.P. also acknowledges the CINECA award under the ISCRA initiative, for the availability of high performance computing resources and support. M.V.M. gratefully acknowledges the Visiting Professorship program at the University of Camerino that facilitated the collaboration in this work. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:170244 |
Serial |
6463 |
Permanent link to this record |
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Author |
Vanherck, J.; Bacaksiz, C.; Sorée, B.; Milošević, M.V.; Magnus, W. |
Title |
2D ferromagnetism at finite temperatures under quantum scrutiny |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
117 |
Issue |
5 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
052401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials. |
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 |
000559330100001 |
Publication Date |
2020-08-03 |
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 |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO) and the special research funds of the University of Antwerp (BOF-UA). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:171176 |
Serial |
6445 |
Permanent link to this record |
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Author |
van ‘t Veer, K.; Reniers, F.; Bogaerts, A. |
Title |
Zero-dimensional modeling of unpacked and packed bed dielectric barrier discharges: the role of vibrational kinetics in ammonia synthesis |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
29 |
Issue |
4 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
045020 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present a zero-dimensional plasma kinetics model, including both surface and gas phase kinetics, to determine the role of vibrationally excited states in plasma-catalytic ammonia synthesis. We defined a new method to systematically capture the conditions of dielectric barrier discharges (DBDs), including those found in packed bed DBDs. We included the spatial and temporal nature of such discharges by special consideration of the number of micro-discharges in the model. We introduce a parameter that assigns only a part of the plasma power to the microdischarges, to scale the model conditions from filamentary to uniform plasma. Because of the spatial and temporal behaviour of the micro-discharges, not all micro-discharges occurring in the plasma reactor during a certain gas residence time are affecting the molecules. The fraction of power considered in the model ranges from 0.005 %, for filamentary plasma, to 100 %, for uniform plasma. If vibrational excitation is included in the plasma chemistry, these different conditions, however, yield an ammonia density that is only varying within one order of magnitude. At only 0.05 % of the power put into the uniform plasma component, a model neglecting vibrational excitation clearly does not result in adequate amounts of ammonia. Thus, our new model, which accounts for the concept in which not all the power is deposited by the micro-discharges, but some part may also be distributed in between them, suggests that vibrational kinetic processes are really important in (packed bed) DBDs. Indeed, vibrational excitation takes place in both the uniform plasma between the micro-discharges and in the strong micro-discharges, and is responsible for an increased N2 dissociation rate. This is shown here for plasma-catalytic ammonia synthesis, but might also be valid for other gas conversion applications. |
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 |
000570241500001 |
Publication Date |
2020-04-09 |
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 |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
|
Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Dr. Fatme Jardali for the discussions on plasma kinetic modelling and Dr. Jungmi Hong and Dr. Anthony B. Murphy for their aid in the calculation of the diffusion coefficients. |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
Call Number |
PLASMANT @ plasmant @c:irua:168097 |
Serial |
6359 |
Permanent link to this record |
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Author |
Zhang, H.; Zhang, H.; Trenchev, G.; Li, X.; Wu, Y.; Bogaerts, A. |
Title |
Multi-dimensional modelling of a magnetically stabilized gliding arc plasma in argon and CO2 |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
29 |
Issue |
4 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
045019 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
This study focuses on a magnetically stabilized gliding arc (MGA) plasma. Two fully coupled flow-plasma models (in 3D and 2D) are presented. The 3D model is applied to compare the arc dynamics of the MGA with a traditional gas-driven gliding arc. The 2D model is used for a detailed parametric study on the effect of the external magnetic field. The results show that the relative velocity between the plasma and feed gas is generated due to the Lorentz force, which can increase the plasma-treated gas fraction. The magnetic field also helps to decrease the gas temperature by enhancing heat transfer and to increase the electron number density. This work shows the potential of an external magnetic field to control the gliding arc behavior, for enhanced gas conversion at low gas flow rates. |
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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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Wos |
000570241800001 |
Publication Date |
2020-04-09 |
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 |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, G.0383.16N ; National Natural Science Foundation of China, 51706204 51707144 ; State Key Laboratory of Electrical Insulation and Power Equipment, EIPE19302 ; The authors acknowledge financial support from the Fund for Scientific Research—Flanders (FWO; Grant G.0383.16 N), National Natural Science Foundation of China under Grant Nos. 51706204, 51707144, and State Key Laboratory of Electrical Insulation and Power Equipment (EIPE19302). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and Universiteit Antwerpen. Finally, Hantian Zhang acknowledges financial support from the China Scholarship Council. |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
Call Number |
PLASMANT @ plasmant @c:irua:169218 |
Serial |
6360 |
Permanent link to this record |
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Author |
Celentano, G.; Rizzo, F.; Augieri, A.; Mancini, A.; Pinto, V.; Rufoloni, A.; Vannozzi, A.; MacManus-Driscoll, J.L.; Feighan, J.; Kursumovic, A.; Meledin, A.; Mayer, J.; Van Tendeloo, G. |
Title |
YBa2Cu3O7−xfilms with Ba2Y(Nb,Ta)O6nanoinclusions for high-field applications |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Superconductor Science & Technology |
Abbreviated Journal |
Supercond Sci Tech |
Volume |
33 |
Issue |
4 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
044010 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The structural and transport properties of YBa2Cu3O7−x films grown by pulsed laser deposition with mixed 2.5 mol% Ba2YTaO6 (BYTO) and 2.5 mol% Ba2YNbO6 (BYNO) double-perovskite secondary phases are investigated in an extended film growth rate, R = 0.02–1.8 nm s−1. The effect of R on the film microstructure analyzed by TEM techniques shows an evolution from sparse and straight to denser, thinner and splayed continuous columns, with mixed BYNO + BYTO (BYNTO) composition, as R increases from 0.02 nm s−1 to 1.2 nm s−1. This microstructure results in very efficient flux pinning at 77 K, leading to a remarkable improvement in the critical current density (J c) behaviour, with the maximum pinning force density F p(Max) = 13.5 GN m−3 and the irreversibility field in excess of 11 T. In this range, the magnetic field values at which the F p is maximized varies from 1 T to 5 T, being related to the BYNTO columnar density. The film deposited when R = 0.3 nm s−1 exhibits the best performances over the whole temperature and magnetic field ranges, achieving F p(Max) = 900 GN m−3 at 10 K and 12 T. At higher rates, R > 1.2 nm s−1, BYNTO columns show a meandering nature and are prone to form short nanorods. In addition, in the YBCO film matrix a more disordered structure with a high density of short stacking faults is observed. From the analysis of the F p(H, T) curves it emerges that in films deposited at the high R limit, the vortex pinning is no longer dominated by BYNTO columnar defects, but by a new mechanism showing the typical temperature scaling law. Even though this microstructure produces a limited improvement at 77 K, it exhibits a strong J c improvement at lower temperature with F p = 700 GN m−3 at 10 K, 12 T and 900 GN m−3 at 4.2 K, 18 T. |
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Place of Publication |
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Wos |
000525650500001 |
Publication Date |
2020-04-01 |
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 |
0953-2048 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.6 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
This work was partially financially supported by EUROTAPES, a collaborative project funded by the European Commission’s Seventh Framework Program (FP7/2007–2013) under Grant Agreement No. 280432. This work has been partially carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom programme 2014-2018 and 2019-2020 under grant agreement N° 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3 (Nano-engineered YBCO Superconducting Tapes for High Field Applications, NESTApp). G. C. acknowledges the support of Michele De Angelis for XRD measurements and calculations. |
Approved |
Most recent IF: 3.6; 2020 IF: 2.878 |
Call Number |
UA @ lucian @c:irua:168582 |
Serial |
6394 |
Permanent link to this record |
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Author |
Vohra, A.; Makkonen, I.; Pourtois, G.; Slotte, J.; Porret, C.; Rosseel, E.; Khanam, A.; Tirrito, M.; Douhard, B.; Loo, R.; Vandervorst, W. |
Title |
Source/drain materials for Ge nMOS devices: phosphorus activation in epitaxial Si, Ge, Ge1-xSnx and SiyGe1-x-ySnx |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Ecs Journal Of Solid State Science And Technology |
Abbreviated Journal |
Ecs J Solid State Sc |
Volume |
9 |
Issue |
4 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
044010-44012 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
This paper benchmarks various epitaxial growth schemes based on n-type group-IV materials as viable source/drain candidates for Ge nMOS devices. Si:P grown at low temperature on Ge, gives an active carrier concentration as high as 3.5 x 10(20) cm(-3) and a contact resistivity down to 7.5 x 10(-9) Omega.cm(2). However, Si:P growth is highly defective due to large lattice mismatch between Si and Ge. Within the material stacks assessed, one option for Ge nMOS source/drain stressors would be to stack Si:P, deposited at contact level, on top of a selectively grown n-SiyGe1-x-ySnx at source/drain level, in line with the concept of Si passivation of n-Ge surfaces to achieve low contact resistivities as reported in literature (Martens et al. 2011 Appl. Phys. Lett., 98, 013 504). The saturation in active carrier concentration with increasing P (or As)-doping is the major bottleneck in achieving low contact resistivities for as-grown Ge or SiyGe1-x-ySnx. We focus on understanding various dopant deactivation mechanisms in P-doped Ge and Ge1-xSnx alloys. First principles simulation results suggest that P deactivation in Ge and Ge1-xSnx can be explained both by P-clustering and donor-vacancy complexes. Positron annihilation spectroscopy analysis, suggests that dopant deactivation in P-doped Ge and Ge1-xSnx is primarily due to the formation of P-n-V and SnmPn-V clusters. (C) 2020 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. |
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Place of Publication |
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Wos |
000531473500002 |
Publication Date |
2020-04-27 |
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 |
2162-8769; 2162-8777 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.2 |
Times cited |
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Open Access |
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Notes |
; The imec core CMOS program members, European Commission, the TAKEMI5 ECSEL project, local authorities and the imec pilot line are acknowledged for their support. Air Liquide Advanced Materials is acknowledged for providing advanced precursor gases. A. V. acknowledges his long stay abroad grant and a grant for participation in congress abroad from the Research Foundation-Flanders (Application No. V410518N and K159219N). I. M. acknowledges financial support from Academy of Finland (Project Nos. 285 809, 293 932 and 319 178). CSC-IT Center for Science, Finland is acknowledged for providing the computational resources. ; |
Approved |
Most recent IF: 2.2; 2020 IF: 1.787 |
Call Number |
UA @ admin @ c:irua:169502 |
Serial |
6607 |
Permanent link to this record |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Surmenev, R.A.; Neyts, E.C. |
Title |
Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
Year |
2020 |
Publication |
RSC advances |
Abbreviated Journal |
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Volume |
10 |
Issue |
62 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
37800-37805 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Hydroxyapatite (HAP) is frequently used as biocompatible coating on Ti-based implants. In this context, the HAP-Ti adhesion is of crucial importance. Here, we report ab initio calculations to investigate the influence of Si incorporation into the amorphous calcium-phosphate (a-HAP) structure on the interfacial bonding mechanism between the a-HAP coating and an amorphous titanium dioxide (a-TiO2) substrate, contrasting two different density functionals: PBE-GGA, and DFT-D3, which are capable of describing the influence of the van der Waals (vdW) interactions. In particular, we discuss the effect of dispersion on the work of adhesion (W-ad), equilibrium geometries, and charge density difference (CDD). We find that replacement of P by Si in a-HAP (a-Si-HAP) with the creation of OH vacancies as charge compensation results in a significant increase in the bond strength between the coating and substrate in the case of using the PBE-GGA functional. However, including the vdW interactions shows that these forces considerably contribute to the W-ad. We show that the difference (W-ad – W-ad(vdW)) is on average more than 1.1 J m(-2) and 0.5 J m(-2) for a-HAP/a-TiO2 and a-Si-HAP/a-TiO2, respectively. These results reveal that including vdW interactions is essential for accurately describing the chemical bonding at the a-HAP/a-TiO2 interface. |
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Wos |
000583523300025 |
Publication Date |
2020-10-14 |
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; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
; The authors gratefully acknowledge financial support from the Russian president's grant MK-330.2020.8 and BOF Fellowships for International Joint PhD students funded by University of Antwerp (UAntwerp, project number 32545). The work was carried out at Tomsk Polytechnic University within the framework of Tomsk Polytechnic University Competitiveness Enhancement Program grant and in part using the Turing HPC infrastructure of the CalcUA core facility of the UAntwerp, a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerp, Belgium. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:173603 |
Serial |
6499 |
Permanent link to this record |
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Author |
Li, J.; Zhu, W.; Dong, H.; Yang, Z.; Zhang, P.; Qiang, Z. |
Title |
Impact of carrier on ammonia and organics removal from zero-discharge marine recirculating aquaculture system with sequencing batch biofilm reactor (SBBR) |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Environmental Science And Pollution Research |
Abbreviated Journal |
Environ Sci Pollut R |
Volume |
27 |
Issue |
28 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
34614-34623 |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Marine recirculating aquaculture system (MRAS) is an effective technology that provides sustainable farming of food fish globally. However, dissolved organics material (chemical oxygen demand, COD) and especially ammonia are produced from uneaten feed and metabolic wastes of fish. To purify the MRAS water, this study adopted a sequencing biofilm batch reactor (SBBR) and comparatively investigated the performances of four different carriers on ammonia and COD removal. Results indicated that the NH4+-N removal rates were 0.045 +/- 0.05, 0.065 +/- 0.008, 0.089 +/- 0.005, and 0.093 +/- 0.003 kg/(m(3)center dot d), and the COD removal rates were 0.019 +/- 0.010, 0.213 +/- 0.010, 0.255 +/- 0.015, and 0.322 +/- 0.010 kg/(m(3)center dot d) in the SBBRs packed with porous plastic, bamboo ring, maifan stone, and ceramsite carriers, respectively. Among the four carriers, ceramsite exhibited the best performance for both NH4+-N (80%) and COD (33%) removal after the SBBR reached the steady-state operation conditions. For all carriers studied, the NH4+-N removal kinetics could be well simulated by the first-order model, and the NH4+-N and COD removal rates were logarithmically correlated with the carrier's specific surface area. Due to its high ammonia removal, stable performance and easy operation, the ceramsite-packed SBBR is feasible for MRAS water treatment. |
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 |
000565020300005 |
Publication Date |
2019-04-02 |
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 |
0944-1344; 1614-7499 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.8 |
Times cited |
1 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 5.8; 2020 IF: 2.741 |
Call Number |
UA @ admin @ c:irua:171932 |
Serial |
6542 |
Permanent link to this record |
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Author |
Karaaslan, Y.; Yapicioglu, H.; Sevik, C. |
Title |
Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
Volume |
13 |
Issue |
3 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
034027 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this study, by means of classical molecular dynamics simulations, we investigate the thermal-transport properties of hexagonal single-layer, zinc-blend, and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generate fully transferable Tersoff-type empirical interatomic potential parameter sets by utilizing an optimization procedure based on particle-swarm optimization. The predicted thermal properties as well as the structural, mechanical, and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between approximately 10 and 50% reduction in phonon thermal transport with random isotope distribution is observed in BN and GaN crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides. |
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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 |
000518820200003 |
Publication Date |
2020-03-10 |
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 |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.6 |
Times cited |
|
Open Access |
|
Notes |
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Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
Call Number |
UA @ admin @ c:irua:193766 |
Serial |
7508 |
Permanent link to this record |
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Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
|
Volume |
2 |
Issue |
3 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
032006 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
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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 |
000569868600001 |
Publication Date |
2020-07-16 |
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 |
|
ISSN |
2515-7655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.9 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.9; 2020 IF: NA |
Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
Permanent link to this record |
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Author |
Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. |
Title |
Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
53 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
31894-31900 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices. |
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 |
000565206400027 |
Publication Date |
2020-09-02 |
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 |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172045 |
Serial |
6644 |
Permanent link to this record |
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Author |
Jovanović, Z.; Gauquelin, N.; Koster, G.; Rubio-Zuazo, J.; Ghosez, P.; Verbeeck, J.; Suvorov, D.; Spreitzer, M. |
Title |
Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
52 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
31261-31270 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface<italic>i.e.</italic>formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer. Epitaxial ordering of SrO, occurring simultaneously with silicon deoxidation, was observed. RHEED analysis has identified that SrO is epitaxially aligned with the (001) Si substrate both with SrO (001) and SrO (111) out-of-plane directions. This observation was discussed from the point of view of SrO desorption, SrO-induced deoxidation of the Si (001) surface and other interfacial reactions as well as structural ordering of deposited SrO. Results of the study present an important milestone in understanding subsequent epitaxial integration of functional oxides with silicon using SrO. |
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 |
000566579400025 |
Publication Date |
2020-08-24 |
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 |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
Vlaamse regering, Hercules Fund ; Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja, III 45006 ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; Ministerio de Ciencia, Innovación y Universidades; Universiteit Antwerpen, GOA project Solarpaint ; F.R.S.-FNRS, PDR project PROMOSPAN ; Consejo Superior de Investigaciones Cientificas; University of Liège, ARC project AIMED ; Ministry of Education, Science and Sport, M.ERA-NET project SIOX ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
EMAT @ emat @c:irua:172059 |
Serial |
6416 |
Permanent link to this record |
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Author |
Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. |
Title |
The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
51 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
30398-30405 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators. |
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 |
000561344000009 |
Publication Date |
2020-08-17 |
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 |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
2 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172074 |
Serial |
6624 |
Permanent link to this record |
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Author |
Ben Dkhil, S.; Perkhun, P.; Luo, C.; Mueller, D.; Alkarsifi, R.; Barulina, E.; Quiroz, Y.A.A.; Margeat, O.; Dubas, S.T.; Koganezawa, T.; Kuzuhara, D.; Yoshimoto, N.; Caddeo, C.; Mattoni, A.; Zimmermann, B.; Wuerfel, U.; Pfannmöller, M.; Bals, S.; Ackermann, J.; Videlot-Ackermann, C. |
Title |
Direct correlation of nanoscale morphology and device performance to study photocurrent generation in donor-enriched phases of polymer solar cells |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Acs Applied Materials & Interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
Volume |
12 |
Issue |
25 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
28404-28415 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The nanoscale morphology of polymer blends is a key parameter to reach high efficiency in bulk heterojunction solar cells. Thereby, research typically focusing on optimal blend morphologies while studying nonoptimized blends may give insight into blend designs that can prove more robust against morphology defects. Here, we focus on the direct correlation of morphology and device performance of thieno[3,4-b]-thiophene-alt-benzodithiophene (PTB7):[6,6]phenyl C-71 butyric acid methyl ester (PC71BM) bulk heterojunction (BHJ) blends processed without additives in different donor/acceptor weight ratios. We show that while blends of a 1:1.5 ratio are composed of large donor-enriched and fullerene domains beyond the exciton diffusion length, reducing the ratio below 1:0.5 leads to blends composed purely of polymer-enriched domains. Importantly, the photocurrent density in such blends can reach values between 45 and 60% of those reached for fully optimized blends using additives. We provide here direct visual evidence that fullerenes in the donor-enriched domains are not distributed homogeneously but fluctuate locally. To this end, we performed compositional nanoscale morphology analysis of the blend using spectroscopic imaging of low-energy-loss electrons using a transmission electron microscope. Charge transport measurement in combination with molecular dynamics simulations shows that the fullerene substructures inside the polymer phase generate efficient electron transport in the polymer-enriched phase. Furthermore, we show that the formation of densely packed regions of fullerene inside the polymer phase is driven by the PTB7:PC71BM enthalpy of mixing. The occurrence of such a nanoscale network of fullerene clusters leads to a reduction of electron trap states and thus efficient extraction of photocurrent inside the polymer domain. Suitable tuning of the polymer-acceptor interaction can thus introduce acceptor subnetworks in polymer-enriched phases, improving the tolerance for high-efficiency BHJ toward morphological defects such as donor-enriched domains exceeding the exciton diffusion length. |
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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 |
000543780900058 |
Publication Date |
2020-06-01 |
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 |
1944-8244 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.5 |
Times cited |
7 |
Open Access |
OpenAccess |
Notes |
; J.A., O.M., and C.V.-A. acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (Grant Number: F1110019V/ 201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, Grant Number: 287594). J.A., C.V.-A., and E.B. acknowledge the Association Nationale de la Recherche et de la Technologie (ANRT) and the Ministere de l'Enseignement Superieur, de la Recherche et de l'Innovation, awarded through the company Dracula Technologies (Valence, France), for framework of a CIFRE Ph.D. grant 2017/0529. J.A. and P.P. received funding from the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant agreement no. 713750. They further acknowledge support of the Regional Council of Provence-Alpes-Cote d'Azur, A*MIDEX (no. ANR-11-IDEX-0001-02), and the Investissements d'Avenir project funded by the French Government, managed by the French National Research Agency (ANR). J.A. and Y.A.A.Q. acknowledge the French Research Agency for funding through the project NFA-15 (ANR-17-CE05-0020-01). N.Y. acknowledges that the synchrotron radiation experiments were performed at BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (proposal nos. 2017B1629 and 2018B1791). S.B. acknowledges financial support from the European Research Council (ERC Consolidator Grant 815128-REALNANO) and from FWO (G.0381.16N). M.P. gratefully acknowledges funding by the Ministerium fur Wissenschaft, Forschung und Kunst Baden-Wurttemberg through the HEiKA materials research centre FunTECH-3D (MWK, 33-753-30-20/3/3) and the Large-Scale-Data-Facility (LSDF) sds@hd through grant INST 35/1314-1 FUGG. A.M. acknowledges Italian MIUR for funding through the project PON04a2 00490 M2M Netergit, PRACE, for awarding access to Marconi KNL at CINECA, Italy, through projects DECONVOLVES (2018184466) and PROVING-IL (2019204911). C.C. acknowledges the CINECA award under the ISCRA initiative for the availability of high-performance computing resources and support (project MITOMASC). ; sygma |
Approved |
Most recent IF: 9.5; 2020 IF: 7.504 |
Call Number |
UA @ admin @ c:irua:170703 |
Serial |
6484 |
Permanent link to this record |
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Author |
Christiansen, T.; Cotte, M.; de Nolf, W.; Mouro, E.; Reyes-Herrera, J.; De Meyer, S.; Vanmeert, F.; Salvado, N.; Gonzalez, V.; Lindelof, P.E.; Mortensen, K.; Ryholt, K.; Janssens, K.; Larsen, S. |
Title |
Insights into the composition of ancient Egyptian red and black inks on papyri achieved by synchrotron-based microanalyses |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Proceedings Of The National Academy Of Sciences Of The United States Of America |
Abbreviated Journal |
P Natl Acad Sci Usa |
Volume |
117 |
Issue |
45 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
27825-27835 |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
A hitherto unknown composition is highlighted in the red and black inks preserved on ancient Egyptian papyri from the Roman period (circa 100 to 200 CE). Synchrotron-based macro-X-ray fluo-rescence (XRF) mapping brings to light the presence of iron (Fe) and lead (Pb) compounds in the majority of the red inks inscribed on 12 papyrus fragments from the Tebtunis temple library. The iron-based compounds in the inks can be assigned to ocher, notably due to the colocalization of Fe with aluminum, and the detection of hematite (Fe2O3) by micro-X-ray diffraction. Using the same techniques together with micro-Fourier transform infrared spectroscopy, Pb is shown to be associated with fatty acid phosphate, sulfate, chloride, and carboxylate ions. Moreover, microXRF maps reveal a peculiar distribution and colocalization of Pb, phosphorus (P), and sulfur (S), which are present at the micrometric scale resembling diffused “coffee rings” surrounding the ocher particles imbedded in the red letters, and at the submicrometric scale concentrated in the papyrus cell walls. A similar Pb, P, and S composition was found in three black inks, suggesting that the same lead components were employed in the manufacture of carbon-based inks. Bearing in mind that pigments such as red lead (Pb3O4) and lead white (hydrocerussite [Pb-3(CO3)(2)(OH)(2)] and/or cerussite [PbCO3]) were not detected, the results presented here suggest that the lead compound in the ink was used as a drier rather than as a pigment. Accordingly, the study calls for a reassessment of the composition of lead-based components in ancient Mediterranean pigments. |
Address |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000590753400016 |
Publication Date |
2020-10-27 |
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 |
0027-8424; 1091-6490 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11.1 |
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: 11.1; 2020 IF: 9.661 |
Call Number |
UA @ admin @ c:irua:174323 |
Serial |
8107 |
Permanent link to this record |
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Author |
Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. |
Title |
Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
Volume |
10 |
Issue |
46 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
27743-27751 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers. |
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 |
000553911800053 |
Publication Date |
2020-07-24 |
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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.9 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
Call Number |
UA @ admin @ c:irua:172111 |
Serial |
6553 |
Permanent link to this record |
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Author |
Araizi-Kanoutas, G.; Geessinck, J.; Gauquelin, N.; Smit, S.; Verbeek, X.H.; Mishra, S.K.; Bencok, P.; Schlueter, C.; Lee, T.-L.; Krishnan, D.; Fatermans, J.; Verbeeck, J.; Rijnders, G.; Koster, G.; Golden, M.S. |
Title |
Co valence transformation in isopolar LaCoO3/LaTiO3 perovskite heterostructures via interfacial engineering |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical review materials |
Abbreviated Journal |
Phys. Rev. Materials |
Volume |
4 |
Issue |
2 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
026001 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We report charge transfer up to a single electron per interfacial unit cell across nonpolar heterointerfaces from the Mott insulator LaTiO3 to the charge transfer insulator LaCoO3. In high-quality bi- and trilayer systems grown using pulsed laser deposition, soft x-ray absorption, dichroism, and scanning transmission electron microscopy-electron energy loss spectroscopy are used to probe the cobalt-3d electron count and provide an element-specific investigation of the magnetic properties. The experiments show the cobalt valence conversion is active within 3 unit cells of the heterointerface, and able to generate full conversion to 3d7 divalent Co, which displays a paramagnetic ground state. The number of LaTiO3/LaCoO3 interfaces, the thickness of an additional, electronically insulating “break” layer between the LaTiO3 and LaCoO3, and the LaCoO3 film thickness itself in trilayers provide a trio of control knobs for average charge of the cobalt ions in LaCoO3, illustrating the efficacy of O−2p band alignment as a guiding principle for property design in complex oxide heterointerfaces. |
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 |
000513551200007 |
Publication Date |
2020-02-10 |
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 |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.4 |
Times cited |
13 |
Open Access |
OpenAccess |
Notes |
Nederlandse Organisatie voor Wetenschappelijk Onderzoek; Universiteit Antwerpen; Horizon 2020, 730872 ; Department of Science and Technology, Ministry of Science and Technology, SR/NM/Z-07/2015 ; Jawaharlal Nehru Centre for Advanced Scientific Research; |
Approved |
Most recent IF: 3.4; 2020 IF: NA |
Call Number |
EMAT @ emat @c:irua:167787 |
Serial |
6376 |
Permanent link to this record |
|
|
|
Author |
Michiels, R.; Engelmann, Y.; Bogaerts, A. |
Title |
Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
124 |
Issue |
47 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
25859-25872 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
Abstract |
We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized. |
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 |
000595545800023 |
Publication Date |
2020-11-25 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 15.07.2021 |
Notes |
Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
Call Number |
PLASMANT @ plasmant @c:irua:173864 |
Serial |
6443 |
Permanent link to this record |