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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 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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000518820200003 Publication Date 2020-03-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.6 Times cited Open Access
Notes Approved Most recent IF: 4.6; 2020 IF: 4.808
Call Number UA @ admin @ c:irua:193766 Serial 7508
Permanent link to this record
 
 
Author Foltyn, M.; Norowski, K.; Wyszynski, M.J.; De Arruda, A.S.; Milošević, M.V.; Zgirski, M.
Title Probing confined vortices with a superconducting nanobridge Type A1 Journal article
Year 2023 Publication Physical review applied Abbreviated Journal
Volume 19 Issue 4 Pages 044073-12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We realize a superconducting nanodevice in which vortex traps in the form of an aluminum square are integrated with a Dayem nanobridge. We perform field cooling of the traps arriving to different vortex configurations, dependent on the applied magnetic field, to demonstrate that the switching current of the bridge is highly sensitive to the presence and location of vortices in the trap. Our measurements exhibit unprecedented precision and ability to detect the first and successive vortex entries into all fabricated traps, from few hundred nm to 2 mu m in size. The experimental results are corroborated by Ginzburg-Landau simulations, which reveal the subtle yet crucial changes in the density of the superconducting condensate in the vicinity of the bridge with every additional vortex entry and relocation inside the trap. An ease of integration and simplicity make our design a convenient platform for studying dynamics of vortices in strongly confining geometries, involving a promise to manipulate vortex states electronically with simultaneous in situ control and monitoring.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000980861100007 Publication Date 2023-04-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 4.6 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.6; 2023 IF: 4.808
Call Number UA @ admin @ c:irua:197356 Serial 8918
Permanent link to this record
 
 
Author Luo, Y.; He, Y.; Ding, Y.; Zuo, L.; Zhong, C.; Ma, Y.; Sun, M.
Title Defective biphenylene as high-efficiency hydrogen evolution catalysts Type A1 Journal article
Year 2023 Publication Inorganic chemistry Abbreviated Journal
Volume 63 Issue 2 Pages 1136-1141
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Electrocatalysts play a pivotal role in advancing the application of water splitting for hydrogen production. This research unveils the potential of defective biphenylenes as high-efficiency catalysts for the hydrogen evolution reaction. Using first-principles simulations, we systematically investigated the structure, stability, and catalytic performance of defective biphenylenes. Our findings unveil that defect engineering significantly enhances the electrocatalytic activity for hydrogen evolution. Specifically, biphenylene with a double-vacancy defect exhibits an outstanding Gibbs free energy of -0.08 eV, surpassing that of Pt, accompanied by a remarkable exchange current density of -3.08 A cm(-2), also surpassing that of Pt. Furthermore, we find the preference for the Volmer-Heyrovsky mechanism in the hydrogen evolution reaction, with a low energy barrier of 0.80 eV. This research provides a promising avenue for developing novel metal-free electrocatalysts for water splitting with earth-abundant carbon elements, making a significant step toward sustainable hydrogen production.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001143581300001 Publication Date 2023-12-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 4.6 Times cited Open Access
Notes Approved Most recent IF: 4.6; 2023 IF: 4.857
Call Number UA @ admin @ c:irua:202780 Serial 9018
Permanent link to this record
 
 
Author Akande, S.O.; Samanta, B.; Sevik, C.; Cakir, D.
Title First-principles investigation of mechanical and thermal properties of M Al B (M = Mo, W), Cr₂ AlB₂, and Ti₂ In B₂ Type A1 Journal article
Year 2023 Publication Physical review applied Abbreviated Journal
Volume 20 Issue 4 Pages 044064-17
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The atomically laminated layered ternary transition-metal borides (the MAB phases) have demonstrated outstanding properties and have been applied in various fields. Understanding their thermal and mechanical properties is critical to determining their applicability in various fields such as high-temperature applications. To achieve this, we conducted first-principles calculations based on density-functional theory and the quasiharmonic approximation to determine the thermal expansion coefficients, Gruneisen parameters, bulk moduli, hardness, thermal conductivity, electron-phonon coupling parameters, and the structural and vibrational properties of MoAlB, WAlB, Cr2AlB2, and Ti2InB2. We found varying degrees of anisotropy in the thermal expansion and mechanical properties in spite of similarities in their crystal structures. MoAlB has a mild degree of anisotropy in its thermal expansion coefficient (TEC), while Cr2AlB2 and WAlB display the highest level of TEC anisotropy. We assessed various empirical models to calculate hardness and thermal conductivity, and correlated the calculated values with the material properties such as elastic moduli, Gruneisen parameter, Debye temperature, and type of bonding. Owing to their higher Gruneisen parameters, implying a greater degree of anharmonicity in lattice vibrations and lower phonon group velocities, MoAlB and WAlB have significantly lower lattice thermal conductivity values than those of Cr2AlB2 and Ti2InB2. The hardness and lattice thermal conductivity of MAB phases can be predicted with high accuracy if one utilizes an appropriate model.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001106456600003 Publication Date 2023-10-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 4.6 Times cited Open Access
Notes Approved Most recent IF: 4.6; 2023 IF: 4.808
Call Number UA @ admin @ c:irua:202078 Serial 9037
Permanent link to this record
 
 
Author Berdiyorov, G.R.; Madjet, M.E.; El-Mellouhi, F.; Peeters, F.M.
Title Effect of crystal structure on the electronic transport properties of the organometallic perovskite CH3NH3PbI3 Type A1 Journal article
Year 2016 Publication Solar energy materials and solar cells T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO Abbreviated Journal Sol Energ Mat Sol C
Volume 148 Issue 148 Pages 60-66
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (< 160 K) and high (> 330 K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra. (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Elsevier science bv Place of Publication Amsterdam Editor
Language Wos 000371944500011 Publication Date 2015-11-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0248 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.784 Times cited 16 Open Access
Notes ; ; Approved Most recent IF: 4.784
Call Number UA @ lucian @ c:irua:133151 Serial 4163
Permanent link to this record
 
 
Author Berdiyorov, G.R.; El-Mellouhi, F.; Madjet, M.E.; Alharbi, F.H.; Peeters, F.M.; Kais, S.
Title Effect of halide-mixing on the electronic transport properties of organometallic perovskites Type A1 Journal article
Year 2016 Publication Solar energy materials and solar cells T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO Abbreviated Journal Sol Energ Mat Sol C
Volume 148 Issue 148 Pages 2-10
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples. (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Elsevier science bv Place of Publication Amsterdam Editor
Language Wos 000371944500002 Publication Date 2015-12-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0248 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.784 Times cited 23 Open Access
Notes ; ; Approved Most recent IF: 4.784
Call Number UA @ lucian @ c:irua:133150 Serial 4165
Permanent link to this record
 
 
Author Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A.
Title DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces Type A1 Journal article
Year 2016 Publication ChemCatChem Abbreviated Journal Chemcatchem
Volume 8 Issue 8 Pages 1208-1217
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000373074900026 Publication Date 2016-02-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1867-3880 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.803 Times cited 8 Open Access
Notes ; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; Approved Most recent IF: 4.803
Call Number c:irua:133236 Serial 4070
Permanent link to this record
 
 
Author Yin, L.; Juneja, R.; Lindsay, L.; Pandey, T.; Parker, D.S.
Title Semihard iron-based permanent-magnet materials Type A1 Journal article
Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl
Volume 15 Issue 2 Pages 024012
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Permanent magnets generally require a favorable, but difficult-to-achieve combination of high magnetization, Curie point, and magnetic anisotropy. Thus there have been few, if any, viable permanent magnets developed since the 1982 discovery of Nd2Fe14B [M. Sagawa, S. Fujimura, H. Yamamoto, Y. Matsuura, and S. Hirosawa, J. Appl. Phys. 57, 4094 (1985)]. Here we point out, both by direct first-principles calculations on the iron carbides and silicides Fe5C2, Fe5SiC, and Fe7C3 as well as a discussion of recent experimental findings, that there are numerous rare-earth-free iron-rich potential permanent-magnet materials with sufficient intrinsic magnetic properties to reasonably achieve room-temperature energy products of 20-25 MG Oe. This is substantially better than the performance of the best available rare-earth-free magnets based on ferrite, as well as shape-anisotropy-employing alnico. These magnets could plausibly fill, at low cost, the present performance “gap” [J. M. D. Coey, Scr. Mater. 67, 524 (2012)] between the best rare-earth-free magnets and rare-earth magnets such as Nd2Fe14B and Sm-Co.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000614707800002 Publication Date 2021-02-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.808 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.808
Call Number UA @ admin @ c:irua:176624 Serial 6734
Permanent link to this record
 
 
Author Sethu, K.K.V.; Ghosh, S.; Couet, S.; Swerts, J.; Sorée, B.; De Boeck, J.; Kar, G.S.; Garello, K.
Title Optimization of tungsten beta-phase window for spin-orbit-torque magnetic random-access memory Type A1 Journal article
Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl
Volume 16 Issue 6 Pages 064009
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Switching induced by spin-orbit torque (SOT) is being vigorously explored, as it allows the control of magnetization using an in-plane current, which enables a three-terminal magnetic-tunnel-junction geometry with isolated read and write paths. This significantly improves the device endurance and the read stability, and allows reliable subnanosecond switching. Tungsten in the beta phase, beta-W, has the largest reported antidamping SOT charge-to-spin conversion ratio (theta(AD) approximate to -60%) for heavy metals. However, beta-W has a limitation when one is aiming for reliable technology integration: the beta phase is limited to a thickness of a few nanometers and enters the alpha phase above 4 nm in our samples when industry-relevant deposition tools are used. Here, we report our approach to extending the range of beta-W, while simultaneously improving the SOT efficiency by introducing N and O doping of W. Resistivity and XRD measurements confirm the extension of the beta phase from 4 nm to more than 10 nm, and transport characterization shows an effective SOT efficiency larger than -44.4% (reaching approximately -60% for the bulk contribution). In addition, we demonstrate the possibility of controlling and enhancing the perpendicular magnetic anisotropy of a storage layer (Co-Fe-B). Further, we integrate the optimized W(O, N) into SOT magnetic random-access memory (SOT-MRAM) devices and project that, for the same thickness of SOT material, the switching current decreases by 25% in optimized W(O, N) compared with our standard W. Our results open the path to using and further optimizing W for integration of SOT-MRAM technology.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000729005800002 Publication Date 2021-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.808 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.808
Call Number UA @ admin @ c:irua:184832 Serial 7007
Permanent link to this record
 
 
Author Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B.
Title Tailoring dirac plasmons via anisotropic dielectric environment by design Type A1 Journal article
Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl
Volume 16 Issue 5 Pages 054030
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000720372500002 Publication Date 2021-11-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 4.808 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.808
Call Number UA @ admin @ c:irua:184063 Serial 7028
Permanent link to this record
 
 
Author Çakir, D.; Sevik, C.; Peeters, F.M.
Title Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers Type A1 Journal article
Year 2014 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 2 Issue 46 Pages 9842-9849
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000344998700007 Publication Date 2014-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526;2050-7534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.256 Times cited 22 Open Access
Notes ; Part of this work is 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). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; Approved Most recent IF: 5.256; 2014 IF: 4.696
Call Number UA @ lucian @ c:irua:122157 Serial 1046
Permanent link to this record
 
 
Author Iyikanat, F.; Yagmurcukardes, M.; Senger, R.T.; Sahin, H.
Title Tuning electronic and magnetic properties of monolayer \alpha-RuCl3 by in-plane strain Type A1 Journal article
Year 2018 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
Volume 6 Issue 8 Pages 2019-2025
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer -RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 (B) and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer -RuCl3 is a promising material in nanoscale device applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000426483800015 Publication Date 2018-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.256 Times cited 16 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. acknowledges financial support from TUBITAK under project number 116C073. H. S. also acknowledges support from Bilim Akademisi-The Science Academy, Turkey, under the BAGEP program. ; Approved Most recent IF: 5.256
Call Number UA @ lucian @ c:irua:149900UA @ admin @ c:irua:149900 Serial 4952
Permanent link to this record
 
 
Author McNaughton, B.; Pinto, N.; Perali, A.; Milošević, M.V.
Title Causes and consequences of ordering and dynamic phases of confined vortex rows in superconducting nanostripes Type A1 Journal article
Year 2022 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume 12 Issue 22 Pages 4043-18
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Understanding the behaviour of vortices under nanoscale confinement in superconducting circuits is important for the development of superconducting electronics and quantum technologies. Using numerical simulations based on the Ginzburg-Landau theory for non-homogeneous superconductivity in the presence of magnetic fields, we detail how lateral confinement organises vortices in a long superconducting nanostripe, presenting a phase diagram of vortex configurations as a function of the stripe width and magnetic field. We discuss why the average vortex density is reduced and reveal that confinement influences vortex dynamics in the dissipative regime under sourced electrical current, mapping out transitions between asynchronous and synchronous vortex rows crossing the nanostripe as the current is varied. Synchronous crossings are of particular interest, since they cause single-mode modulations in the voltage drop along the stripe in a high (typically GHz to THz) frequency range.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000887683200001 Publication Date 2022-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.3 Times cited 2 Open Access OpenAccess
Notes Approved Most recent IF: 5.3
Call Number UA @ admin @ c:irua:192731 Serial 7286
Permanent link to this record
 
 
Author Abdulov, N.A.; Bacchetta, A.; Baranov, S.; Martinez, A.B.; Bertone, V.; Bissolotti, C.; Candelise, V.; Banos, L.I.E.; Bury, M.; Connor, P.L.S.; Favart, L.; Guzman, F.; Hautmann, F.; Hentschinski, M.; Jung, H.; Keersmaekers, L.; Kotikov, A.; Kusina, A.; Kutak, K.; Lelek, A.; Lidrych, J.; Lipatov, A.; Lykasov, G.; Malyshev, M.; Mendizabal, M.; Prestel, S.; Barzani, S.S.; Sapeta, S.; Schmitz, M.; Signori, A.; Sorrentino, G.; Monfared, S.T.; van Hameren, A.; van Kampen, A.M.; Vanden Bemden, M.; Vladimirov, A.; Wang, Q.; Yang, H.
Title TMDlib2 and TMDplotter : a platform for 3D hadron structure studies Type A1 Journal article
Year 2021 Publication European Physical Journal C Abbreviated Journal Eur Phys J C
Volume 81 Issue 8 Pages 752
Keywords A1 Journal article; Particle Physics Group; Condensed Matter Theory (CMT)
Abstract A common library, TMDlib2, for Transverse-Momentum-Dependent distributions (TMDs) and unintegrated parton distributions (uPDFs) is described, which allows for easy access of commonly used TMDs and uPDFs, providing a three-dimensional (3D) picture of the partonic structure of hadrons. The tool TMDplotter allows for web-based plotting of distributions implemented in TMDlib2, together with collinear pdfs as available in LHAPDF.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000687163700004 Publication Date 2021-08-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6044; 1434-6052 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.331 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.331
Call Number UA @ admin @ c:irua:181762 Serial 7032
Permanent link to this record
 
 
Author Bacaksiz, C.; Yagmurcukardes, M.; Peeters, F.M.; Milošević, M.V.
Title Hematite at its thinnest limit Type A1 Journal article
Year 2020 Publication 2d Materials Abbreviated Journal 2D Mater
Volume 7 Issue 2 Pages 025029
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the recent synthesis of two-dimensional alpha-Fe2O3 (Balan et al 2018 Nat. Nanotechnol. 13 602), we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer alpha-Fe2O3 compared to bulk, by ab initio and Monte-Carlo simulations. We reveal how monolayer alpha-Fe2O3 (hematene) can be distinguished from the few-layer structures, and how they all differ from bulk through observable Raman spectra. The optical spectra exhibit gradual shift of the prominent peak to higher energy, as well as additional features at lower energy when alpha-Fe2O3 is thinned down to a monolayer. Both optical and electronic properties have strong spin asymmetry, meaning that lower-energy optical and electronic activities are allowed for the single-spin state. Finally, our considerations of magnetic properties reveal that 2D hematite has anti-ferromagnetic ground state for all thicknesses, but the critical temperature for Morin transition increases with decreasing sample thickness. On all accounts, the link to available experimental data is made, and further measurements are prompted.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000537341000002 Publication Date 2020-01-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.5 Times cited 11 Open Access
Notes ; This work was supported by Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by Flemish Supercomputer Center(VSC), and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Part of this work was also supported by FLAG-ERA project TRANS-2D-TMD and TOPBOF-UAntwerp. MY was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 5.5; 2020 IF: 6.937
Call Number UA @ admin @ c:irua:170301 Serial 6533
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Author Pandey, T.; Peeters, F.M.; Milošević, M.V.
Title Pivotal role of magnetic ordering and strain in lattice thermal conductivity of chromium-trihalide monolayers Type A1 Journal article
Year 2022 Publication 2D materials Abbreviated Journal 2D Mater
Volume 9 Issue 1 Pages 015034
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Understanding the coupling between spin and phonons is critical for controlling the lattice thermal conductivity (kappa ( l )) in magnetic materials, as we demonstrate here for CrX3 (X = Br and I) monolayers. We show that these compounds exhibit large spin-phonon coupling (SPC), dominated by out-of-plane vibrations of Cr atoms, resulting in significantly different phonon dispersions in ferromagnetic (FM) and paramagnetic (PM) phases. Lattice thermal conductivity calculations provide additional evidence for strong SPC, where particularly large kappa ( l ) is found for the FM phase. Most strikingly, PM and FM phases exhibit radically different behavior with tensile strain, where kappa ( l ) increases with strain for the PM phase, and strongly decreases for the FM phase-as we explain through analysis of phonon lifetimes and scattering rates. Taken all together, we uncover the high significance of SPC on the phonon transport in CrX3 monolayers, a result extendable to other 2D magnetic materials, that will be useful in further design of thermal spin devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000735170300001 Publication Date 2021-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.5 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 5.5
Call Number UA @ admin @ c:irua:184642 Serial 7010
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Author Chaves, A.; Covaci, L.; Peeters, F.M.; Milošević, M.V.
Title Topologically protected moiré exciton at a twist-boundary in a van der Waals heterostructure Type A1 Journal article
Year 2022 Publication 2D materials Abbreviated Journal 2D Mater
Volume 9 Issue 2 Pages 025012
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000760518100001 Publication Date 2022-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.5 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek; Conselho Nacional de Desenvolvimento Científico e Tecnológico, PQ ; Approved Most recent IF: 5.5
Call Number CMT @ cmt @c:irua:187124 Serial 7046
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Author Menezes, R.M.; Šabani, D.; Bacaksiz, C.; de Souza Silva, C.C.; Milošević, M.V.
Title Tailoring high-frequency magnonics in monolayer chromium trihalides Type A1 Journal article
Year 2022 Publication 2D materials Abbreviated Journal 2D Mater
Volume 9 Issue 2 Pages 025021
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr<sub>3</sub>and CrI<sub>3</sub>, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000771735500001 Publication Date 2022-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.5 Times cited Open Access OpenAccess
Notes Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco; Special Research Funds of the University of Antwerp; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fonds Wetenschappelijk Onderzoek; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Approved Most recent IF: 5.5
Call Number CMT @ cmt @c:irua:187125 Serial 7048
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Author Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
Title Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume 11 Issue 17 Pages 7363-7370
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000569375400061 Publication Date 2020-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 5.7 Times cited 24 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number UA @ admin @ c:irua:171996 Serial 6546
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Author Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M.
Title Clogging and unclogging of hydrocarbon-contaminated nanochannels Type A1 Journal article
Year 2022 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 13 Issue 49 Pages 11454-11463
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000893147700001 Publication Date 2022-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 5.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.7
Call Number UA @ admin @ c:irua:192815 Serial 7263
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Author Mazzola, F.; Hassani, H.; Amoroso, D.; Chaluvadi, S.K.; Fujii, J.; Polewczyk, V.; Rajak, P.; Koegler, M.; Ciancio, R.; Partoens, B.; Rossi, G.; Vobornik, I.; Ghosez, P.; Orgiani, P.
Title Unveiling the electronic structure of pseudotetragonal WO₃ thin films Type A1 Journal article
Year 2023 Publication The journal of physical chemistry letters Abbreviated Journal
Volume 14 Issue 32 Pages 7208-7214
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001044522400001 Publication Date 2023-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 5.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.7; 2023 IF: 9.353
Call Number UA @ admin @ c:irua:198391 Serial 8951
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Author Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
Title Comment on “Misinterpretation of the Shuttleworth equation” Type A1 Journal ArticleUA
Year 2024 Publication Scripta Materialia Abbreviated Journal Scripta Materialia
Volume 250 Issue Pages 116186
Keywords A1 Journal Article; CMT
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6462 ISBN Additional Links
Impact Factor (up) 6 Times cited Open Access
Notes Research Foundation Flanders; Approved Most recent IF: 6; 2024 IF: 3.747
Call Number UA @ lucian @ CMT Serial 9116
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Author Khalilov, U.; Yusupov, M.; Eshonqulov, Gb.; Neyts, Ec.; Berdiyorov, Gr.
Title Atomic level mechanisms of graphene healing by methane-based plasma radicals Type A1 Journal article
Year 2023 Publication FlatChem Abbreviated Journal FlatChem
Volume 39 Issue Pages 100506
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000990342500001 Publication Date 2023-04-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2452-2627 ISBN Additional Links UA library record; WoS full record
Impact Factor (up) 6.2 Times cited Open Access OpenAccess
Notes U.K., M.Y. and G.B.E. acknowledge the support of the Agency for Innovative Development of the Republic of Uzbekistan (Grant numbers F-FA-2021-512 and FZ-2020092435). The computational resources and services used in this work were partially 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: 6.2; 2023 IF: NA
Call Number PLASMANT @ plasmant @c:irua:197442 Serial 8813
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Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
Title Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian Type A1 Journal article
Year 2020 Publication Computer Physics Communications Abbreviated Journal Comput Phys Commun
Volume 254 Issue Pages 107379-10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000541251200030 Publication Date 2020-05-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4655 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 6.3 Times cited 14 Open Access
Notes ; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; Approved Most recent IF: 6.3; 2020 IF: 3.936
Call Number UA @ admin @ c:irua:170149 Serial 6630
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Author Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K.
Title Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings Type A1 Journal article
Year 2017 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 89 Issue 89 Pages 3326-3334
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000397478300015 Publication Date 2017-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 6.32 Times cited 7 Open Access OpenAccess
Notes ; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; Approved Most recent IF: 6.32
Call Number UA @ lucian @ c:irua:140886 Serial 4451
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Author da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M.
Title Analytical study of the energy levels in bilayer graphene quantum dots Type A1 Journal article
Year 2014 Publication Carbon Abbreviated Journal Carbon
Volume 78 Issue Pages 392-400
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000341463900042 Publication Date 2014-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 6.337 Times cited 35 Open Access
Notes ; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; Approved Most recent IF: 6.337; 2014 IF: 6.196
Call Number UA @ lucian @ c:irua:119280 Serial 109
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Author Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P.
Title A Monte Carlo study of C70 molecular motion in C70@SWCNT peapods Type A1 Journal article
Year 2011 Publication Carbon Abbreviated Journal Carbon
Volume 49 Issue 6 Pages 2007-2021
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000288689900025 Publication Date 2011-01-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 6.337 Times cited 10 Open Access
Notes ; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ; Approved Most recent IF: 6.337; 2011 IF: 5.378
Call Number UA @ lucian @ c:irua:89660 Serial 2201
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Author Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.;
Title Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC Type A1 Journal article
Year 2014 Publication Carbon Abbreviated Journal Carbon
Volume 80 Issue Pages 75-81
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000344132400009 Publication Date 2014-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 6.337 Times cited 14 Open Access
Notes ; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; Approved Most recent IF: 6.337; 2014 IF: 6.196
Call Number UA @ lucian @ c:irua:121194 Serial 2221
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Author Dzhurakhalov, A.A.; Peeters, F.M.
Title Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane Type A1 Journal article
Year 2011 Publication Carbon Abbreviated Journal Carbon
Volume 49 Issue 10 Pages 3258-3266
Keywords A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES)
Abstract Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000291959300014 Publication Date 2011-04-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 6.337 Times cited 46 Open Access
Notes ; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ; Approved Most recent IF: 6.337; 2011 IF: 5.378
Call Number UA @ lucian @ c:irua:90877 Serial 3275
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Author Launois, P.; Chorro, M.; Verberck, B.; Albouy, P.-A.; Rouzière, S.; Colson, D.; Forget, A.; Noé, L.; Kataura, H.; Monthioux, M.; Cambedouzou, J.
Title Transformation of C70 peapods into double walled carbon nanotubes Type A1 Journal article
Year 2010 Publication Carbon Abbreviated Journal Carbon
Volume 48 Issue 1 Pages 89-98
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract X-ray diffraction studies comparing the transformation of C(60) and C(70) peapods into double walled carbon nanotubes are presented. The structures of the as-formed DWCNTs are strikingly similar, showing that they are not dependent on the nature of the fullerene precursor. High temperature X-ray diffraction measurements of C(70) peapods below the coalescence temperature show that confined C(70) molecules in large tubes undergo an orientational. transition to free rotations. Fast re-orientations of C(70) molecules allow cyclo-addition between adjacent fullerenes to form, in good agreement with the mechanism of coalescence proposed in the literature for C(60) molecules. (C) 2009 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000272018800012 Publication Date 2009-08-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor (up) 6.337 Times cited 27 Open Access
Notes ; ; Approved Most recent IF: 6.337; 2010 IF: 4.896
Call Number UA @ lucian @ c:irua:94389 Serial 3696
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