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| Author | Zhang, L.-F.; Covaci, L.; Milošević, M.V.; Berdiyorov, G.R.; Peeters, F.M. | ||||
| Title | Vortex states in nanoscale superconducting squares : the influence of quantum confinement | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 88 | Issue | 14 | Pages | 144501 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Bogoliubov-de Gennes theory is used to investigate the effect of the size of a superconducting square on the vortex states in the quantum confinement regime. When the superconducting coherence length is comparable to the Fermi wavelength, the shape resonances of the superconducting order parameter have strong influence on the vortex configuration. Several unconventional vortex states, including asymmetric ones, giant-multivortex combinations, and states comprising giant antivortices, were found as ground states and their stability was found to be very sensitive on the value of k(F)xi(0), the size of the sample W, and the magnetic flux Phi. By increasing the temperature and/or enlarging the size of the sample, quantum confinement is suppressed and the conventional mesoscopic vortex states as predicted by the Ginzburg-Laudau (GL) theory are recovered. However, contrary to the GL results we found that the states containing symmetry-induced vortex-antivortex pairs are stable over the whole temperature range. It turns out that the inhomogeneous order parameter induced by quantum confinement favors vortex-antivortex molecules, as well as giant vortices with a rich structure in the vortex core-unattainable in the GL domain. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000325498300004 | Publication Date | 2013-10-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited  |
19 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and Methusalem Funding of the Flemish government. ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
| Call Number | UA @ lucian @ c:irua:111145 | Serial | 3891 | ||
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| Author | Chen, Y.; Doria, M.M.; Peeters, F.M. | ||||
| Title | Vortices in a mesoscopic cone: a superconducting tip in the presence of an applied field | Type | A1 Journal article | ||
| Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 77 | Issue | Pages | 054511,1-13 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000253764000095 | Publication Date | 2008-02-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
19 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
| Call Number | UA @ lucian @ c:irua:69628 | Serial | 3900 | ||
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| Author | Leenaerts, O.; Vercauteren, S.; Schoeters, B.; Partoens, B. | ||||
| Title | System-size dependent band alignment in lateral two-dimensional heterostructures | Type | A1 Journal article | ||
| Year | 2016 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
| Volume | 3 | Issue | 3 | Pages | 025012 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The electronic band alignment in semiconductor heterostructures is a key factor for their use in electronic applications. The alignment problem has been intensively studied for bulk systems but is less well understood for low-dimensional heterostructures. In this work we investigate the alignment in two-dimensional lateral heterostructures. First-principles calculations are used to show that the electronic band offset depends crucially on the width and thickness of the heterostructure slab. The particular heterostructures under study consist of thin hydrogenated and fluorinated diamond slabs which are laterally joined together. Two different limits for the band offset are observed. For infinitely wide heterostructures the vacuum potential above the two materials is aligned leading to a large step potential within the heterostructure. For infinitely thick heterostructure slabs, on the other hand, there is no potential step in the heterostructure bulk, but a large potential step in the vacuum region above the heterojunction is observed. The band alignment in finite systems depends on the particular dimensions of the system. These observations are shown to result from an interface dipole at the heterojunction that tends to align the band structures. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000378571400032 | Publication Date | 2016-04-13 | |
| 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 | 6.937 | Times cited |
19 | Open Access | |
| Notes | This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government— department EWI. | Approved | Most recent IF: 6.937 | ||
| Call Number | c:irua:132792 c:irua:132792 | Serial | 4055 | ||
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| Author | Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 1945-1952 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000394426400027 | Publication Date | 2016-12-12 | |
| 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 |
19 | Open Access | OpenAccess |
| Notes | We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @ c:irua:140835 | Serial | 4421 | ||
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| Author | Bekaert, J.; Vercauteren, S.; Aperis, A.; Komendová, L.; Prozorov, R.; Partoens, B.; Milošević, M.V. | ||||
| Title | Anisotropic type-I superconductivity and anomalous superfluid density in OsB2 | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 94 | Issue | 94 | Pages | 144506 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present a microscopic study of superconductivity in OsB2 , and discuss the origin and characteristic length scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations to reveal that OsB2 is a distinctly type-I superconductor with a very low Ginzburg-Landau parameter κ—a rare property among compound materials. We show that the found coherence length and penetration depth corroborate the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed solely to a two-gap nature of superconductivity. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000385622500009 | Publication Date | 2016-10-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
19 | Open Access | |
| Notes | Fonds Wetenschappelijk Onderzoek; European Cooperation in Science and Technology, MP1201 ; Vetenskapsrådet; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:139020 | Serial | 4338 | ||
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| Author | de Sousa, G.O.; da Costa, D.R.; Chaves, A.; Farias, G.A.; Peeters, F.M. | ||||
| Title | Unusual quantum confined Stark effect and Aharonov-Bohm oscillations in semiconductor quantum rings with anisotropic effective masses | Type | A1 Journal article | ||
| Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 205414 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The effects of external electric and magnetic fields on the energy spectrum of quantum rings made out of a bidimensional semiconductor material with anisotropic band structures are investigated within the effective-mass model. The interplay between the effective-mass anisotropy and the radial confinement leads to wave functions that are strongly localized at two diametrically opposite regions where the kinetic energy is lowest due to the highest effective mass. We show that this quantum phenomenon has clear consequences on the behavior of the energy states in the presence of applied in-plane electric fields and out-of-plane magnetic fields. In the former, the quantum confined Stark effect is observed with either linear or quadratic shifts, depending on the direction of the applied field. As for the latter, the usual Aharonov-Bohm oscillations are not observed for a circularly symmetric confining potential, however they can be reinstated if an elliptic ring with an appropriate aspect ratio is chosen. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000401230600007 | Publication Date | 2017-05-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
19 | Open Access | |
| Notes | ; This work was financially supported by CNPq under the PRONEX/FUNCAP grants, CAPES Foundation, the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:143746 | Serial | 4610 | ||
| Permanent link to this record | |||||
| Author | Chen, Q.; Wang, W.; Peeters, F.M. | ||||
| Title | Magneto-polarons in monolayer transition-metal dichalcogenides | Type | A1 Journal article | ||
| Year | 2018 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 123 | Issue | 21 | Pages | 214303 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Landau levels (LLs) are modified by the Frohlich interaction which we investigate within the improved Wigner-Brillouin theory for energies both below and above the longitudinal-optical-continuum in monolayer MoS2.., WS2, MoSe2, and WSe2. Polaron corrections to the LLs are enhanced in monolayer MoS2 as compared to WS2. A series of levels are found at h omega(LO) + lh omega(c), and in addition, the Frohlich interaction lifts the degeneracy between the levels nh omega(c) and h omega(LO) + lh omega(c) resulting in an anticrossing. The screening effect due to the environment plays an important role in the polaron energy corrections, which are also affected by the effective thickness r(eff) parameter. The polaron anticrossing energy gap E-gap decreases with increasing effective thickness r(eff). Published by AIP Publishing. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000434775500014 | Publication Date | 2018-06-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited |
19 | Open Access | |
| Notes | ; Q. Chen and W. Wang acknowledge the financial support from the China Scholarship Council (CSC). This work was also supported by Hunan Provincial Natural Science Foundation of China (Grant No. 2015JJ2040), by the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 15A042), and by the National Natural Science Foundation of China (Grant No. 11404214). ; | Approved | Most recent IF: 2.068 | ||
| Call Number | UA @ lucian @ c:irua:151985UA @ admin @ c:irua:151985 | Serial | 5031 | ||
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| Author | Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. | ||||
| Title | Dirac nodal line in bilayer borophene : tight-binding model and low-energy effective Hamiltonian | Type | A1 Journal article | ||
| Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 98 | Issue | 11 | Pages | 115413 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Bilayer hexagonal borophene, which is bound together through pillars, is a novel topological semimetal. Using density functional theory, we investigate its electronic band structure and show that it is a Dirac material which exhibits a nodal line. A tight-binding model was constructed based on the Slater-Koster approach, which accurately models the electronic spectrum. We constructed an effective four-band model Hamiltonian to describe the spectrum near the nodal line. This Hamiltonian can be used as a new platform to study the new properties of nodal line semimetals. We found that the nodal line is created by edge states and is very robust against perturbations and impurities. Breaking symmetries can split the nodal line, but cannot open a gap. | ||||
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| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000443916200007 | Publication Date | 2018-09-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
19 | Open Access | |
| Notes | ; This work was supported by the Methusalem program of the Flemish government and the graphene FLAG-ERA project TRANS-2D-TMD. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:153649UA @ admin @ c:irua:153649 | Serial | 5090 | ||
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| Author | Menezes, R.M.; Mulkers, J.; de Souza Silva, C.C.; Milošević, M.V. | ||||
| Title | Deflection of ferromagnetic and antiferromagnetic skyrmions at heterochiral interfaces | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 99 | Issue | 10 | Pages | 104409 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Devising magnetic nanostructures with spatially heterogeneous Dzyaloshinskii-Moriya interaction (DMI) is a promising pathway toward advanced confinement and control of magnetic skyrmions in potential devices. Here we discuss theoretically how a skyrmion interacts with a heterochiral interface using micromagnetic simulations and analytic arguments. We show that a heterochiral interface deflects the trajectory of ferromagnetic (FM) skyrmions, and that the extent of such deflection is tuned by the applied spin-polarized current and the difference in DMI across the interface. Further, we show that this deflection is characteristic of the FM skyrmion, and it is completely absent in the antiferromagnetic (AFM) case. In turn, we reveal that the AFM skyrmion achieves much higher velocities than its FM counterpart, yet experiences far stronger confinement in nanoengineered heterochiral tracks, which reinforces AFM skyrmions as a favorable choice for skyrmion-based devices. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000460720600005 | Publication Date | 2019-03-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
19 | Open Access | |
| Notes | ; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and Brazilian Agencies FACEPE under Grant No. APQ-0198-1.05/14, CAPES and CNPq. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:158557 | Serial | 5203 | ||
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| Author | Li, L.L.; Partoens, B.; Xu, W.; Peeters, F.M. | ||||
| Title | Electric-field modulation of linear dichroism and Faraday rotation in few-layer phosphorene | Type | A1 Journal article | ||
| Year | 2019 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
| Volume | 6 | Issue | 1 | Pages | 015032 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers. | ||||
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| Language | Wos | 000454321100002 | Publication Date | 2018-11-28 | |
| 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 | 6.937 | Times cited |
19 | Open Access | |
| Notes | ; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA project TRANS-2D-TMD. ; | Approved | Most recent IF: 6.937 | ||
| Call Number | UA @ admin @ c:irua:156776 | Serial | 5207 | ||
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| Author | Bafekry, A.; Stampfl, C.; Ghergherehchi, M. | ||||
| Title | Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3, /C3N and / C3N4 van der Waals heterostructures | Type | A1 Journal article | ||
| Year | 2020 | Publication | Nanotechnology (Bristol. Print) | Abbreviated Journal | |
| Volume | Issue | Pages | 295202 pp | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | In this paper, the effect of BC3, C3N and C3N4BC(3) and MoS2/C(3)N4 heterostructures are direct semiconductors with band gaps of 0.4 and 1.74 eV, respectively, while MoS2/C3N is a metal. Furthermore, the influence of strain and electric field on the electronic structure of these van der Waals heterostructures is investigated. The MoS2/BC3 heterostructure, for strains larger than -4%, transforms it into a metal where the metallic character is maintained for strains larger than -6%. The band gap decreases with increasing strain to 0.35 eV (at +2%), while for strain (>+6%) a direct-indirect band gap transition is predicted to occur. For the MoS2/C3N heterostructure, the metallic character persists for all strains considered. On applying an electric field, the electronic properties of MoS2/C3N4 are modified and its band gap decreases as the electric field increases. Interestingly, the band gap reaches 30 meV at +0.8 V/angstrom, and with increase above +0.8 V/angstrom, a semiconductor-to-metal transition occurs. Furthermore, we investigated effects of semi- and full-hydrogenation of MoS2/C3N and we found that it leads to a metallic and semiconducting character, respectively. | ||||
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| Language | Wos | 000532366000001 | Publication Date | 2020-04-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | 0957-4484 | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited |
19 | Open Access | ||
| Notes | ; This work has supported by the National Research Foundation of Korea(NRF) grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:169523 | Serial | 6444 | ||
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| Author | Joao, S.M.; Andelkovic, M.; Covaci, L.; Rappoport, T.G.; Lopes, J.M.V.P.; Ferreira, A. | ||||
| Title | KITE : high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures | Type | A1 Journal article | ||
| Year | 2020 | Publication | Royal Society Open Science | Abbreviated Journal | Roy Soc Open Sci |
| Volume | 7 | Issue | 2 | Pages | 191809-191832 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N similar to 10(10)). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimized for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centres, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. | ||||
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| Language | Wos | 000518020200001 | Publication Date | 2020-02-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2054-5703 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.5 | Times cited |
19 | Open Access | OpenAccess |
| Notes | ; T.G.R. and A.F. acknowledge support from the Newton Fund and the Royal Society through the Newton Advanced Fellowship scheme (ref. no. NA150043). M.A. and L.C. acknowledge support from the Trans2DTMD FlagEra project and the VSC (Flemish Supercomputer Center). A.F. acknowledges support from the Royal Society through a University Research Fellowship (ref. nos. UF130385 and URF-R-191021) and an Enhancement Award (ref. no. RGF-EA-180276). T.G.R. acknowledges the support from the Brazilian agencies CNPq and FAPERJ and COMPETE2020, PORTUGAL2020, FEDER and the Portuguese Foundation for Science and Technology (FCT) through project POCI-01-0145-FEDER-028114. S.M.J. is supported by Fundacao para a Ciencia e Tecnologia (FCT) under the grant no. PD/BD/142798/ 2018. S.M.J. and J.M.V.P.L. acknowledge financial support from the FCT, COMPETE 2020 programme in FEDER component (European Union), through projects POCI-01-0145-FEDER028887 and UID/FIS/04650/2013. S.M.J. and J.M.V.P.L. further acknowledge financial support from FCT through national funds, co-financed by COMPETE-FEDER (grant no. M-ERANET2/0002/2016 -UltraGraf) under the Partnership Agreement PT2020. ; | Approved | Most recent IF: 3.5; 2020 IF: 2.243 | ||
| Call Number | UA @ admin @ c:irua:167751 | Serial | 6556 | ||
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| Author | Chang, K.; Peeters, F.M. | ||||
| Title | Asymmetric stark shifts in InGaAs/GaAs near-surface quantum wells: the image charge effect | Type | A1 Journal article | ||
| Year | 2000 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 88 | Issue | Pages | 5246-5251 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
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| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000089813800048 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited |
20 | Open Access | |
| Notes | Approved | Most recent IF: 2.068; 2000 IF: 2.180 | |||
| Call Number | UA @ lucian @ c:irua:34355 | Serial | 159 | ||
| Permanent link to this record | |||||
| Author | Baumgartner, A.; Ihn, T.; Ensslin, K.; Papp, G.; Peeters, F.; Maranowski, K.; Gossard, A.C.; | ||||
| Title | Classical hall effect in scanning gate experiments | Type | A1 Journal article | ||
| Year | 2006 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 74 | Issue | 16 | Pages | 7 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000241723700112 | Publication Date | 2006-10-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
20 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2006 IF: 3.107 | |||
| Call Number | UA @ lucian @ c:irua:61360 | Serial | 366 | ||
| Permanent link to this record | |||||
| Author | Cole, B.E.; Peeters, F.M.; Ardavan, A.; Hill, S.O.; Singleton, J.; Batty, W.; Chamberlain, J.M.; Polisskii, A.; Henini, M.; Cheng, T. | ||||
| Title | Collective cyclotron modes in high mobility two-dimensional hole systems in GaAs-(Ga,Al)As heterojunctions: 1: experiments at low magnetic fields and theory | Type | A1 Journal article | ||
| Year | 1997 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 9 | Issue | Pages | 3163-3179 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | A1997WV06600009 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited |
20 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 1997 IF: 1.479 | |||
| Call Number | UA @ lucian @ c:irua:19293 | Serial | 384 | ||
| Permanent link to this record | |||||
| Author | Silhanek, A.V.; van de Vondel, J.; Moshchalkov, V.V.; Metlushko, V.; Ilic, B.; Misko, V.R.; Peeters, F.M. | ||||
| Title | Comment on “Transverse rectification in superconducting thin films with arrays of asymmetric defects” | Type | Editorial | ||
| Year | 2008 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 92 | Issue | 17 | Pages | |
| Keywords | Editorial; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Amer inst physics | Place of Publication | Melville | Editor | |
| Language | Wos | 000255524000100 | Publication Date | 2008-05-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.411 | Times cited |
20 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2008 IF: 3.726 | |||
| Call Number | UA @ lucian @ c:irua:68867 | Serial | 412 | ||
| Permanent link to this record | |||||
| Author | Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. | ||||
| Title | Hydrogen adsorption on nitrogen and boron doped graphene | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 27 | Issue | 27 | Pages | 425502 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000362573500008 | Publication Date | 2015-10-06 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited |
20 | Open Access | |
| Notes | This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. | Approved | Most recent IF: 2.649; 2015 IF: 2.346 | ||
| Call Number | c:irua:128759 | Serial | 3971 | ||
| Permanent link to this record | |||||
| Author | Sorée, B.; Magnus, W.; Vandenberghe, W. | ||||
| Title | Low-field mobility in ultrathin silicon nanowire junctionless transistors | Type | A1 Journal article | ||
| Year | 2011 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 99 | Issue | 23 | Pages | 233509-233509,3 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We theoretically investigate the phonon, surface roughness and ionized impurity limited low-field mobility of ultrathin silicon n-type nanowire junctionless transistors in the long channel approximation with wire radii ranging from 2 to 5 nm, as function of gate voltage. We show that surface roughness scattering is negligible as long as the wire radius is not too small and ionized impurity scattering is the dominant scattering mechanism. We also show that there exists an optimal radius where the ionized impurity limited mobility exhibits a maximum. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000298006100095 | Publication Date | 2011-12-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.411 | Times cited |
20 | Open Access | |
| Notes | ; This work is supported by the EU project SQWIRE (FP7-ICT-STREP nr. 257111). William Vandenberghe gratefully acknowledges the Ph.D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). ; | Approved | Most recent IF: 3.411; 2011 IF: 3.844 | ||
| Call Number | UA @ lucian @ c:irua:92865 | Serial | 1850 | ||
| Permanent link to this record | |||||
| Author | Xu, W.; Vasilopoulos, P.; Das, M.P.; Peeters, F.M. | ||||
| Title | The low-temperature self-consistent g factor for heterostructures in strong magnetic fields | Type | A1 Journal article | ||
| Year | 1995 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 7 | Issue | Pages | 4419-4432 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | A1995RC23600011 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.346 | Times cited |
20 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12196 | Serial | 1853 | ||
| Permanent link to this record | |||||
| Author | Callebaut, A.K.; Michel, K.H. | ||||
| Title | Microscopic theory of orientational disorder and lattice instability in solid C70 | Type | A1 Journal article | ||
| Year | 1995 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 52 | Issue | 21 | Pages | 15279-15290 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | A1995TK97900042 | Publication Date | 2002-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0163-1829;1095-3795; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.736 | Times cited |
20 | Open Access | |
| Notes | Approved | PHYSICS, APPLIED 28/145 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:104421 | Serial | 2031 | ||
| Permanent link to this record | |||||
| Author | Michel, K.H. | ||||
| Title | Molecular structure and orientational ordering in solid C60 | Type | A1 Journal article | ||
| Year | 1992 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 97 | Issue | 7 | Pages | 5155-5162 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1992JR33800062 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.952 | Times cited |
20 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:2973 | Serial | 2185 | ||
| Permanent link to this record | |||||
| Author | Lukyanchuk, I.; Vinokur, V.M.; Rydh, A.; Xie, R.; Milošević, M.V.; Welp, U.; Zach, M.; Xiao, Z.L.; Crabtree, G.W.; Bending, S.J.; Peeters, F.M.; Kwok, W.K. | ||||
| Title | Rayleigh instability of confined vortex droplets in critical superconductors | Type | A1 Journal article | ||
| Year | 2015 | Publication | Nature physics | Abbreviated Journal | Nat Phys |
| Volume | 11 | Issue | 11 | Pages | 21-25 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Depending on the Ginzburg-Landau parameter kappa, superconductors can either be fully diamagnetic if kappa < 1/root 2 (type I superconductors) or allow magnetic flux to penetrate through Abrikosov vortices if kappa > 1/root 2 (type II superconductors; refs 1,2). At the Bogomolny critical point, kappa = kappa(c) = 1/root 2, a state that is infinitely degenerate with respect to vortex spatial configurations arises(3,4). Despite in-depth investigations of conventional type I and type II superconductors, a thorough understanding of the magnetic behaviour in the near-Bogomolny critical regime at kappa similar to kappa(c) remains lacking. Here we report that in confined systems the critical regime expands over a finite interval of kappa forming a critical superconducting state. We show that in this state, in a sample with dimensions comparable to the vortex core size, vortices merge into a multi-quanta droplet, which undergoes Rayleigh instability(5) on increasing kappa and decays by emitting single vortices. Superconducting vortices realize Nielsen-Olesen singular solutions of the Abelian Higgs model, which is pervasive in phenomena ranging from quantum electrodynamics to cosmology(6-9). Our study of the transient dynamics of Abrikosov-Nielsen-Olesen vortices in systems with boundaries promises access to non-trivial effects in quantum field theory by means of bench-top laboratory experiments. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000346831100018 | Publication Date | 2014-11-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1745-2473;1745-2481; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 22.806 | Times cited |
20 | Open Access | |
| Notes | ; We would like to thank N. Nekrasov for illuminating discussions. The work was supported by the US Department of Energy, Office of Science Materials Sciences and Engineering Division (V.M.V., W.K.K., U.W., R.X., M.Z., Z.L.X., G.W.C. and partially I.L. through the Materials Theory Institute), by FP7-IRSES-SIMTECH and ITN-NOTEDEV programs (I.L.), and by the Flemish Science Foundation (FWO-Vlaanderen) (M.V.M. and F.M.P.). ; | Approved | Most recent IF: 22.806; 2015 IF: 20.147 | ||
| Call Number | c:irua:122791 c:irua:122791 | Serial | 2815 | ||
| Permanent link to this record | |||||
| Author | Scuracchio, P.; Costamagna; Peeters, F.M.; Dobry, A. | ||||
| Title | Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 90 | Issue | 3 | Pages | 035429 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Quantum thermal transport in armchair and zigzag graphene nanoribbons is investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and energy dispersions as given by a fifth-nearest-neighbor force-constant model (5NNFCM) and by elasticity theory of continuum membranes (ETCM). For free-edge ribbons, we discuss the behavior of an additional acoustic edge-localized flexural mode, known as fourth acoustic branch (4ZA), which has a small gap when it is obtained by the 5NNFCM. Then, we show that ribbons with supported edges have a sample-size dependent energy gap in the phonon spectrum which is particularly large for in-plane modes. Irrespective to the calculation method and the boundary condition, the dependence of the energy gap for the low-energy optical phonon modes against the ribbon width W is found to be proportional to 1/W for in-plane, and 1/W-2 for out-of-plane phonon modes. Using the 5NNFCM, the ballistic thermal conductance and its contributions from every single phonon mode are then obtained by the nonequilibrium Green's function technique. We found that, while edge and central localized single atomic vacancies do not affect the low-energy transmission function of in-plane phonon modes, they reduce considerably the contributions of the flexural modes. On the other hand, in-plane modes contributions are strongly dependent on the boundary conditions and at low temperatures can be highly reduced in supported-edge samples. These findings could open a route to engineer graphene based devices where it is possible to discriminate the relative contribution of polarized phonons and to tune the thermal transport on the nanoscale. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000339443800009 | Publication Date | 2014-07-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
20 | Open Access | |
| Notes | ; Discussions with S. D. Dalosto and K. H. Michel are gratefully acknowledged. This work was partially supported by PIP 11220090100392 of CONICET (Argentina) and the Flemish Science Foundation (FWO-VI). We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. ; | Approved | Most recent IF: 3.836; 2014 IF: 3.736 | ||
| Call Number | UA @ lucian @ c:irua:118698 | Serial | 2911 | ||
| Permanent link to this record | |||||
| Author | Barbier, M.; Papp, G.; Peeters, F.M. | ||||
| Title | Snake states and Klein tunneling in a graphene Hall bar with a pn-junction | Type | A1 Journal article | ||
| Year | 2012 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 100 | Issue | 16 | Pages | 163121-163121,3 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The Hall (R-H) and bend (R-B) resistances of a graphene Hall bar structure containing a pn-junction are calculated when in the ballistic regime. The simulations are done using the billiard model. Introducing a pn-junction-dividing the Hall bar geometry in two regions-leads to two distinct regimes exhibiting very different physics: (1) both regions are of n-type and (2) one region is n-type and the other p-type. In regime (1), a “Hall plateau”-an enhancement of the resistance-appears for R-H. On the other hand, in regime (2), we found a negative R-H, which approaches zero for large B. The bend resistance is highly asymmetric in regime (2) and the resistance increases with increasing magnetic field B in one direction while it reduces to zero in the other direction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704667] | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000303128500064 | Publication Date | 2012-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.411 | Times cited |
20 | Open Access | |
| Notes | ; This work was supported by IMEC, the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF-EuroGRAPHENE project CONGRAN. ; | Approved | Most recent IF: 3.411; 2012 IF: 3.794 | ||
| Call Number | UA @ lucian @ c:irua:99129 | Serial | 3047 | ||
| Permanent link to this record | |||||
| Author | Ferreira, W.P.; Carvalho, J.C.N.; Oliveira, P.W.S.; Farias, G.A.; Peeters, F.M. | ||||
| Title | Structural and dynamical properties of a quasi-one-dimensional classical binary system | Type | A1 Journal article | ||
| Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 77 | Issue | 1 | Pages | 014112,1-11 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000252862200028 | Publication Date | 2008-01-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
20 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
| Call Number | UA @ lucian @ c:irua:67816 | Serial | 3194 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | The role of the VZn-NO-H complex in the p-type conductivity in ZnO | Type | A1 Journal article | ||
| Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 17 | Issue | 17 | Pages | 5485-5489 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000349616400080 | Publication Date | 2015-01-20 | |
| 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 | 4.123 | Times cited |
20 | Open Access | |
| Notes | FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
| Call Number | c:irua:123218 | Serial | 3592 | ||
| Permanent link to this record | |||||
| Author | Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. | ||||
| Title | Electronic and magnetic properties of 1T-TiSe2 nanoribbons | Type | A1 Journal article | ||
| Year | 2015 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
| Volume | 2 | Issue | 2 | Pages | 044002 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | IOP Publishing | Place of Publication | Bristol | Editor | |
| Language | Wos | 000368936600005 | Publication Date | 2015-10-13 | |
| 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 | 6.937 | Times cited |
20 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus Short Marie Curie Fellowship. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; | Approved | Most recent IF: 6.937; 2015 IF: NA | ||
| Call Number | UA @ lucian @ c:irua:131602 | Serial | 4169 | ||
| Permanent link to this record | |||||
| Author | Xiao, Y.M.; Xu, W.; Van Duppen, B.; Peeters, F.M. | ||||
| Title | Infrared to terahertz optical conductivity of n-type and p-type monolayer MoS2 in the presence of Rashba spin-orbit coupling | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 94 | Issue | 94 | Pages | 155432 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the effect of Rashba spin-orbit coupling (SOC) on the optoelectronic properties of n- and p-type monolayer MoS2. The optical conductivity is calculated within the Kubo formalism. We find that the spin-flip transitions enabled by the Rashba SOC result in a wide absorption window in the optical spectrum. Furthermore, we evaluate the effects of the polarization direction of the radiation, temperature, carrier density, and the strength of the Rashba spin-orbit parameter on the optical conductivity. We find that the position, width, and shape of the absorption peak or absorption window can be tuned by varying these parameters. This study shows that monolayer MoS2 can be a promising tunable optical and optoelectronic material that is active in the infrared to terahertz spectral range. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000386097800003 | Publication Date | 2016-10-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950;2469-9969; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited |
20 | Open Access | |
| Notes | ; Y.M.X. acknowledges financial support from the China Scholarship Council (CSC). This work was also supported by the National Natural Science Foundation of China (Grant No. 11574319), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. B.V.D. is supported by a Ph.D. fellowship from the Flemish Science Foundation. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:138175 | Serial | 4355 | ||
| Permanent link to this record | |||||
| Author | Chirayath, V.A.; Callewaert, V.; Fairchild, A.J.; Chrysler, M.D.; Gladen, R.W.; Mcdonald, A.D.; Imam, S.K.; Shastry, K.; Koymen, A.R.; Saniz, R.; Barbiellini, B.; Rajeshwar, K.; Partoens, B.; Weiss, A.H. | ||||
| Title | Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation | Type | A1 Journal article | ||
| Year | 2017 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
| Volume | 8 | Issue | 8 | Pages | 16116 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition. | ||||
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| Language | Wos | 000405398200001 | Publication Date | 2017-07-13 | |
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| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.124 | Times cited |
20 | Open Access | |
| Notes | The experiments in this work were supported by the grant NSF DMR 1508719. A.H.W and A.R.K. gratefully acknowledge support for the building of advanced positron beam through the grant NSF DMR MRI 1338130. V.C. and R.S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. The computational resources and services used in this work were in part 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 (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. | Approved | Most recent IF: 12.124 | ||
| Call Number | CMT @ cmt @ c:irua:144625 | Serial | 4627 | ||
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| Author | Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P. | ||||
| Title | Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 121 | Pages | 26275-26286 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA) | ||||
| Abstract | Anatase nanosheets with exposed {001} facets have gained increasing interest for photocatalytic applications. To fully understand the structure-to-activity relation, combined experimental and computational methods have been exploited. Anatase nanosheets were prepared under hydrothermal conditions in the presence of fluorine ions. High resolution scanning transmission electron microscopy was used to fully characterize the synthesized material, confirming the TiO2 nanosheet morphology. Moreover, the surface structure and composition of a single nanosheet could be determined by annular bright-field scanning transmission electron microscopy (ABF-STEM) and STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed {001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+ species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species. Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the {001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms near the surface, show only a low photocatalytic activity. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000417228500017 | Publication Date | 2017-11-30 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited |
20 | Open Access | OpenAccess |
| Notes | The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; | Approved | Most recent IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 | Serial | 4771 | ||
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