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Author | Milošević, M.V.; Peeters, F.M. | ||||
Title | Vortex-antivortex molecules induced by a magnetic disk on top of a superconducting film: influence of the magnet geometry | Type | A1 Journal article | ||
Year | 2004 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 404 | Issue | Pages | 281-284 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000221211500051 | Publication Date | 2004-03-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 1.404; 2004 IF: 1.072 | |||
Call Number | UA @ lucian @ c:irua:44980 | Serial | 3857 | ||
Permanent link to this record | |||||
Author | Milošević, M.V.; Peeters, F.M. | ||||
Title | Vortex-antivortex nucleation in superconducting films with arrays of in-plane dipoles | Type | A1 Journal article | ||
Year | 2006 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 437/438 | Issue | Pages | 208-212 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000238395700050 | Publication Date | 2006-02-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 16 | Open Access | |
Notes | Approved | Most recent IF: 1.404; 2006 IF: 0.792 | |||
Call Number | UA @ lucian @ c:irua:58359 | Serial | 3860 | ||
Permanent link to this record | |||||
Author | Zhao, H.J.; Misko, V.R.; Peeters, F.M. | ||||
Title | Vortex configurations with non-monotonic interaction | Type | A1 Journal article | ||
Year | 2012 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 479 | Issue | Pages | 130-133 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The pattern formation of the vortex states with non-monotonic inter-vortex interaction is investigated. Our applied model has a short-range repulsive (r < r(c)) and long-range attractive (r > r(c)) potential. We numerically calculate the stable states using molecular-dynamics simulations. The obtained vortex patterns are comparable with the vortices states in low kappa type-II superconductors and recently discovered "type-1.5'' superconductors. We also analyze the nearest neighbor distribution of the obtained patterns. (C) 2012 Published by Elsevier B.V. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000308580600030 | Publication Date | 2012-01-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 9 | Open Access | |
Notes | ; We acknowledge fruitful discussions with Ernst Helmut Brandt. This work was supported by the "Odysseus'' Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl), the IAP and FWO-Vl. ; | Approved | Most recent IF: 1.404; 2012 IF: 0.718 | ||
Call Number | UA @ lucian @ c:irua:101872 | Serial | 3864 | ||
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Author | Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M. | ||||
Title | Vortex lattice in effective type-I superconducting films with periodic arrays of submicron holes | Type | A1 Journal article | ||
Year | 2006 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 437/438 | Issue | Pages | 25-28 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000238395700008 | Publication Date | 2006-01-31 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 8 | Open Access | |
Notes | Approved | Most recent IF: 1.404; 2006 IF: 0.792 | |||
Call Number | UA @ lucian @ c:irua:58358 | Serial | 3867 | ||
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Author | Peeters, F.M.; Schweigert, V.A.; Baelus, B.J.; Deo, P.S. | ||||
Title | Vortex matter in mesoscopic superconducting disks and rings | Type | A1 Journal article | ||
Year | 2000 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 144 | Issue | Pages | 255-262 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000087245200045 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 1.404; 2000 IF: 1.489 | |||
Call Number | UA @ lucian @ c:irua:28522 | Serial | 3871 | ||
Permanent link to this record | |||||
Author | Romaguera, A.R. de C.; Doria, M.M.; Peeters, F.M. | ||||
Title | Vortex pattern in a nanoscopic cylinder | Type | A1 Journal article | ||
Year | 2007 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 460 | Issue | 2 | Pages | 1234-1235 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000249870600244 | Publication Date | 2007-04-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 1 | Open Access | |
Notes | Approved | Most recent IF: 1.404; 2007 IF: 1.079 | |||
Call Number | UA @ lucian @ c:irua:65698 | Serial | 3876 | ||
Permanent link to this record | |||||
Author | Romaguera, A.R. de C.; Doria, M.M.; Peeters, F.M. | ||||
Title | Vortex patterns in a superconducting-ferromagnetic rod | Type | A1 Journal article | ||
Year | 2010 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 470 | Issue | 19 | Pages | 871-873 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | A superconducting rod with a magnetic moment on top develops vortices obtained here through 3D calculations of the GinzburgLandau theory. The inhomogeneity of the applied field brings new properties to the vortex patterns that vary according to the rod thickness. We find that for thin rods (disks) the vortex patterns are similar to those obtained in presence of a homogeneous magnetic field instead because they consist of giant vortex states. For thick rods novel patterns are obtained as vortices are curve lines in space that exit through the lateral surface. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000282454400039 | Publication Date | 2010-03-04 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 1 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 1.404; 2010 IF: 1.415 | ||
Call Number | UA @ lucian @ c:irua:85035 | Serial | 3878 | ||
Permanent link to this record | |||||
Author | Fernández Becerra, V.; Milošević, M.V. | ||||
Title | Dynamics of skyrmions and edge states in the resistive regime of mesoscopic p-wave superconductors | Type | A1 Journal article | ||
Year | 2017 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 533 | Issue | 533 | Pages | 91-95 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In a mesoscopic sample of a chiral p-wave superconductor, novel states comprising skyrmions and edge states have been stabilized in out-of-plane applied magnetic field. Using the time-dependent Ginzburg-Landau equations we shed light on the dynamic response of such states to an external applied current. Three different regimes are obtained, namely, the superconducting (stationary), resistive (non-stationary) and normal regime, similarly to conventional s-wave superconductors. However, in the resistive regime and depending on the external current, we found that moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortex, thereby providing new fingerprints for identification of p-wave superconductivity. (C) 2016 Elsevier B.V. All rights reserved. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000395954100014 | Publication Date | 2016-07-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.404 | |||
Call Number | UA @ lucian @ c:irua:142534 | Serial | 4592 | ||
Permanent link to this record | |||||
Author | Vodolazov, D.Y.; Berdiyorov, G.; Peeters, F.M. | ||||
Title | Negative magnetoresistance in thin superconducting films with parallel orientation of current and magnetic field | Type | A1 Journal article | ||
Year | 2018 | Publication ![]() |
Physica: C : superconductivity | Abbreviated Journal | Physica C |
Volume | 552 | Issue | 552 | Pages | 64-66 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Thin superconducting films can exhibit negative magnetoresistance when an in-plane external magnetic field is aligned parallel with the transport current. We explain this effect as due to appearance of parallel vortices in the plain of the film at the first critical magnetic field H-c1 which leads to an enhancement of the superconducting properties and impedes the motion of the current induced perpendicular vortices. Our theoretical results are based on a numerical solution of the time-dependent and stationary 3D Ginzburg-Landau equations. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000440786600012 | Publication Date | 2018-07-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.404 | Times cited | 6 | Open Access | |
Notes | ; The work is supported by the Russian Science Foundation Project No. 17-72-30036 and the Malthusian programme of the Flemish government. ; | Approved | Most recent IF: 1.404 | ||
Call Number | UA @ lucian @ c:irua:153067UA @ admin @ c:irua:153067 | Serial | 5117 | ||
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Author | Van Tendeloo, G.; De Meulenaere, P.; Schryvers, D. | ||||
Title | Landscape roughness at an atomic scale | Type | A1 Journal article | ||
Year | 1997 | Publication ![]() |
Physica: D : nonlinear phenomena | Abbreviated Journal | Physica D |
Volume | 107 | Issue | Pages | 401-410 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | A large number of materials have a highly degenerate ground state and therefore a complex microstructure. Because of this degenerate state, phase transitions between the different phases play an important role. High resolution techniques in electron microscopy and nano-scale chemical analysis allow to study not only the microstructure but also the interfaces down to an atomic scale. We focus particularly on the ambiguity of alloys oil approaching the phase transition. The short range order (SRO) in ''1 1/20'' type alloys and the microstructure of ''tweed'' and needle formation in martensite like alloys with composition Ni5Al3 are considered in more detail. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | A1997YC73400034 | Publication Date | 2003-05-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0167-2789; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.514 | Times cited | 2 | Open Access | |
Notes | Approved | Most recent IF: 1.514; 1997 IF: 1.508 | |||
Call Number | UA @ lucian @ c:irua:21347 | Serial | 1775 | ||
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Author | Peeters, F.M.; Partoens, B.; Schweigert, V.A.; Goldoni, G. | ||||
Title | Classical molecules in two dimensions | Type | A1 Journal article | ||
Year | 1997 | Publication ![]() |
Physica: E | Abbreviated Journal | Physica E |
Volume | 1 | Issue | Pages | 219-225 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000074364500047 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.221 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 1997 IF: NA | |||
Call Number | UA @ lucian @ c:irua:19300 | Serial | 368 | ||
Permanent link to this record | |||||
Author | Deo, P.S.; Schweigert, V.A.; Peeters, F.M.; Geim, A.K. | ||||
Title | Type of phase transitions in a mesoscopic superconducting disc | Type | A1 Journal article | ||
Year | 1997 | Publication ![]() |
Physica: E | Abbreviated Journal | Physica E |
Volume | 1 | Issue | Pages | 297-300 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000074364500064 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | 2.221 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 2.221; 1997 IF: NA | |||
Call Number | UA @ lucian @ c:irua:19299 | Serial | 3791 | ||
Permanent link to this record | |||||
Author | Razzokov, J.; Naderi, S.; van der Schoot, P. | ||||
Title | Nanoscale insight into silk-like protein self-assembly: effect of design and number of repeat units | Type | A1 Journal article | ||
Year | 2018 | Publication ![]() |
Physical biology | Abbreviated Journal | Phys. Biol. |
Volume | 15 | Issue | 6 | Pages | 066010 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | By means of replica exchange molecular dynamics simulations we investigate how the length of a silk-like, alternating diblock oligopeptide influences its secondary and quaternary structure. We carry out simulations for two protein sizes consisting of three and five blocks, and study the stability of a single protein, a dimer, a trimer and a tetramer. Initial configurations of our simulations are β-roll and β-sheet structures. We find that for the triblock the secondary and quaternary structures upto and including the tetramer are unstable: the proteins melt into random coil structures and the aggregates disassemble either completely or partially. We attribute this to the competition between conformational entropy of the proteins and the formation of hydrogen bonds and hydrophobic interactions between proteins. This is confirmed by our simulations on the pentablock proteins, where we find that, as the number of monomers in the aggregate increases, individual monomers form more hydrogen bonds whereas their solvent accessible surface area decreases. For the pentablock β-sheet protein, the monomer and the dimer melt as well, although for the β-roll protein only the monomer melts. For both trimers and tetramers remain stable. Apparently, for these the entropy loss of forming β-rolls and β-sheets is compensated for in the free-energy gain due to the hydrogen-bonding and hydrophobic interactions. We also find that the middle monomers in the trimers and tetramers are conformationally much more stable than the ones on the top and the bottom. Interestingly, the latter are more stable on the tetramer than on the trimer, suggesting that as the number of monomers increases protein-protein interactions cooperatively stabilize the assembly. According to our simulations, the β-roll and β-sheet aggregates must be approximately equally stable. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000444467000001 | Publication Date | 2018-09-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1478-3975 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 1 | Open Access | OpenAccess | |
Notes | The work of J Razzokov is supported by Jepa-Limmat Foundation. We thank Sarah Harris (University of Leeds) and Alexey Lyulin (Eindhoven University of Technology), for useful discussions and advice on the simulations. Eindhoven University of Technology is thanked by J Razzokov for their hospitality. We are grateful for computer time provided by the Dutch National Computing Facilities at the LISA facility at SURFsara. The work of S Naderi forms part of the research program of the Dutch Polymer Institute (DPI, Project No. 698). This work was supported by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputer facilities, with financial support (Netherlands Organization for Scientific Research, NWO). | Approved | Most recent IF: NA | ||
Call Number | PLASMANT @ plasmant @c:irua:153803c:irua:153596 | Serial | 5050 | ||
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Author | Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. | ||||
Title | Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms | Type | A1 Journal article | ||
Year | 2020 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 22 | Issue | 4 | Pages | 2249-2261 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000510729400042 | Publication Date | 2019-12-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.3 | Times cited | 18 | Open Access | |
Notes | ; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; | Approved | Most recent IF: 3.3; 2020 IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:166553 | Serial | 6476 | ||
Permanent link to this record | |||||
Author | Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. | ||||
Title | Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties | Type | A1 Journal article | ||
Year | 2020 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 22 | Issue | 11 | Pages | 6418-6433 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000523409400037 | Publication Date | 2020-02-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.3 | Times cited | 17 | Open Access | |
Notes | ; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; | Approved | Most recent IF: 3.3; 2020 IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:168617 | Serial | 6504 | ||
Permanent link to this record | |||||
Author | Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. | ||||
Title | First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate | Type | A1 Journal article | ||
Year | 2020 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 22 | Issue | 27 | Pages | 15354-15364 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000549894000018 | Publication Date | 2020-06-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.3 | Times cited | 18 | Open Access | |
Notes | ; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; | Approved | Most recent IF: 3.3; 2020 IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:171235 | Serial | 6522 | ||
Permanent link to this record | |||||
Author | Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. | ||||
Title | Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 7 | Pages | 4205-4216 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000621595300016 | Publication Date | 2021-01-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:176672 | Serial | 6742 | ||
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Author | Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M. | ||||
Title | Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 8 | Pages | 4865-4873 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000625306100038 | Publication Date | 2021-02-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:177659 | Serial | 6986 | ||
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Author | Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. | ||||
Title | First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 21 | Pages | 12471-12478 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000653851100001 | Publication Date | 2021-04-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:179007 | Serial | 6992 | ||
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Author | Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A. | ||||
Title | Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 34 | Pages | 18752-18759 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000686236800001 | Publication Date | 2021-08-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:181712 | Serial | 7005 | ||
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Author | Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C. | ||||
Title | Stability of adsorption of Mg and Na on sulfur-functionalized MXenes | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 44 | Pages | 25424-25433 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000716024400001 | Publication Date | 2021-10-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 7 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:184075 | Serial | 7020 | ||
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Author | Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M. | ||||
Title | Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 30 | Pages | 16417-16422 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000677722700001 | Publication Date | 2021-07-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 4.123 | Times cited | 4 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:180385 | Serial | 7022 | ||
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Author | Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D. | ||||
Title | Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 28 | Pages | 15319-15328 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000672406800001 | Publication Date | 2021-06-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:179809 | Serial | 7027 | ||
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Author | Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D. | ||||
Title | Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 21 | Pages | 12226-12232 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000651904600001 | Publication Date | 2021-04-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:178378 | Serial | 7041 | ||
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Author | Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M. | ||||
Title | Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 28 | Pages | 15216-15223 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000670553900001 | Publication Date | 2021-06-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:179827 | Serial | 7042 | ||
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Author | Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H. | ||||
Title | Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 17 | Pages | 10218-10224 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000641719700001 | Publication Date | 2021-04-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 1 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:178252 | Serial | 7043 | ||
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Author | Sozen, Y.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 37 | Pages | 21307-21315 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000697364300001 | Publication Date | 2021-09-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:181571 | Serial | 7044 | ||
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Author | Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W. | ||||
Title | Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism | Type | A1 Journal article | ||
Year | 2021 | Publication ![]() |
Physical Chemistry Chemical Physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 23 | Issue | 35 | Pages | 19781-19789 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec) | ||||
Abstract | The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000691366500001 | Publication Date | 2021-08-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:180290 | Serial | 7951 | ||
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Author | Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. | ||||
Title | An electric field tunable energy band gap at silicene/(0001) ZnS interfaces | Type | A1 Journal article | ||
Year | 2013 | Publication ![]() |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 15 | Issue | 11 | Pages | 3702-3705 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000315165100002 | Publication Date | 2013-01-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 74 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2013 IF: 4.198 | |||
Call Number | UA @ lucian @ c:irua:107702 | Serial | 94 | ||
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Author | Çakir, D.; Sahin, H.; Peeters, F.M. | ||||
Title | Doping of rhenium disulfide monolayers : a systematic first principles study | Type | A1 Journal article | ||
Year | 2014 | Publication ![]() |
Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 16 | Issue | 31 | Pages | 16771-16779 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000340075700048 | Publication Date | 2014-07-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 58 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:118742 | Serial | 752 | ||
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