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| Author | Sentosun, K.; Lobato, I.; Bladt, E.; Zhang, Y.; Palenstijn, W.J.; Batenburg, K.J.; Van Dyck, D.; Bals, S. | ||||
| Title | Artifact Reduction Based on Sinogram Interpolation for the 3D Reconstruction of Nanoparticles Using Electron Tomography | Type | A1 Journal article | ||
Year  |
2017 | Publication | Particle and particle systems characterization | Abbreviated Journal | Part. Part. Syst. Charact. |
| Volume | 34 | Issue | 34 | Pages | 1700287 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Vision lab | ||||
| Abstract | Electron tomography is a well-known technique providing a 3D characterization of the morphology and chemical composition of nanoparticles. However, several reasons hamper the acquisition of tilt series with a large number of projection images, which deteriorate the quality of the 3D reconstruction. Here, an inpainting method that is based on sinogram interpolation is proposed, which enables one to reduce artifacts in the reconstruction related to a limited tilt series of projection images. The advantages of the approach will be demonstrated for the 3D characterization of nanoparticles using phantoms and several case studies. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000418416100005 | Publication Date | 2017-10-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1521-4117 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 2 | Open Access | OpenAccess | |
| Notes | K.S. and S.B. acknowledge support from the Fund for Scientific ResearchFlanders (FWO) (G019014N and G021814N). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). Y.Z. acknowledges financial support from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 665501 through a FWO [PEGASUS]2 Marie Skłodowska-Curie fellowship (12U4917N). The authors would like to thank Prof. Luis Liz-Marzán for provision of the samples. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); saraecas; ECAS_Sara; | Approved | Most recent IF: NA | ||
| Call Number | EMAT @ emat @c:irua:147857UA @ admin @ c:irua:147857 | Serial | 4798 | ||
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| Author | de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P. | ||||
| Title | Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physica status solidi : A : applications and materials science | Abbreviated Journal | Phys Status Solidi A |
| Volume | 214 | Issue | 6 | Pages | 1600889 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000403339900012 | Publication Date | 2017-03-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1862-6300 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.775 | Times cited | 8 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 1.775 | |||
| Call Number | UA @ lucian @ c:irua:144219 | Serial | 4678 | ||
| Permanent link to this record | |||||
| Author | Vanherck, J.; Schulenborg, J.; Saptsov, R.B.; Splettstoesser, J.; Wegewijs, M.R. | ||||
| Title | Relaxation of quantum dots in a magnetic field at finite bias -Charge, spin, and heat currents | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physica status solidi: B: basic research | Abbreviated Journal | Phys Status Solidi B |
| Volume | 254 | Issue | 3 | Pages | Unsp 1600614 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | <script type='text/javascript'>document.write(unpmarked('We perform a detailed study of the effect of finite bias and magnetic field on the tunneling-induced decay of the state of a quantum dot by applying a recently discovered general duality [Phys. Rev. B 93, 81411 (2016)]. This duality provides deep physical insight into the decay dynamics of electronic open quantum systems with strong Coulomb interaction. It associates the amplitudes of decay eigenmodes of the actual system to the eigenmodes of a so-called dual system with attractive interaction. Thereby, it predicts many surprising features in the transient transport and its dependence on experimental control parameters: the attractive interaction of the dual model shows up as sharp features in the amplitudes of measurable time-dependent currents through the actual repulsive system. In particular, for interacting quantum dots, the time-dependent heat current exhibits a decay mode that dissipates the interaction energy and that is tied to the fermion parity of the system. We show that its decay amplitude has an unexpected gate-voltage dependence that is robust up to sizable bias voltages and then bifurcates, reflecting that the Coulomb blockade is lifted in the dual system. Furthermore, combining our duality relation with the known Iche-duality, we derive new symmetry properties of the decay rates as a function of magnetic field and gate voltage. Finally, we quantify charge- and spin-mode mixing due to the magnetic field using a single mixing parameter.')); | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | 000395441500011 | Publication Date | 2017-01-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0370-1972 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.674 | Times cited | 4 | Open Access | |
| Notes | ; We acknowledge the financial support of Erasmus Mundus (J. V.), DFG project SCHO 641/7-1 (R.B.S. and M.R.W), the Swedish VR (J.Sc., J.Sp.), and the Knut and Alice Wallenberg Foundation (J. Sp.). The authors thank F. Haupt and N. Dittmann for useful discussions on the topic. ; | Approved | Most recent IF: 1.674 | ||
| Call Number | UA @ lucian @ c:irua:142510 | Serial | 4894 | ||
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| Author | Magnus, W.; Lemmens, L.; Brosens, F. | ||||
| Title | Quantum canonical ensemble : a projection operator approach | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physica: A : theoretical and statistical physics | Abbreviated Journal | Physica A |
| Volume | 482 | Issue | Pages | 1-13 | |
| Keywords | A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) | ||||
| Abstract | Knowing the exact number of particles N, and taking this knowledge into account, the quantum canonical ensemble imposes a constraint on the occupation number operators. The constraint particularly hampers the systematic calculation of the partition function and any relevant thermodynamic expectation value for arbitrary but fixed N. On the other hand, fixing only the average number of particles, one may remove the above constraint and simply factorize the traces in Fock space into traces over single-particle states. As is well known, that would be the strategy of the grand-canonical ensemble which, however, comes with an additional Lagrange multiplier to impose the average number of particles. The appearance of this multiplier can be avoided by invoking a projection operator that enables a constraint-free computation of the partition function and its derived quantities in the canonical ensemble, at the price of an angular or contour integration. Introduced in the recent past to handle various issues related to particle-number projected statistics, the projection operator approach proves beneficial to a wide variety of problems in condensed matter physics for which the canonical ensemble offers a natural and appropriate environment. In this light, we present a systematic treatment of the canonical ensemble that embeds the projection operator into the formalism of second quantization while explicitly fixing N, the very number of particles rather than the average. Being applicable to both bosonic and fermionic systems in arbitrary dimensions, transparent integral representations are provided for the partition function Z(N) and the Helmholtz free energy F-N as well as for two- and four-point correlation functions. The chemical potential is not a Lagrange multiplier regulating the average particle number but can be extracted from FN+1 – F-N, as illustrated for a two-dimensional fermion gas. (C) 2017 Elsevier B.V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000405885500001 | Publication Date | 2017-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0378-4371 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.243 | Times cited | 1 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 2.243 | ||
| Call Number | UA @ lucian @ c:irua:145145 | Serial | 4722 | ||
| Permanent link to this record | |||||
| Author | Fernández Becerra, V.; Milošević, M.V. | ||||
| Title | Dynamics of skyrmions and edge states in the resistive regime of mesoscopic p-wave superconductors | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physica: C : superconductivity | Abbreviated Journal | Physica C |
| Volume | 533 | Issue | 533 | Pages | 91-95 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In a mesoscopic sample of a chiral p-wave superconductor, novel states comprising skyrmions and edge states have been stabilized in out-of-plane applied magnetic field. Using the time-dependent Ginzburg-Landau equations we shed light on the dynamic response of such states to an external applied current. Three different regimes are obtained, namely, the superconducting (stationary), resistive (non-stationary) and normal regime, similarly to conventional s-wave superconductors. However, in the resistive regime and depending on the external current, we found that moving skyrmions and the edge state behave distinctly different from the conventional kinematic vortex, thereby providing new fingerprints for identification of p-wave superconductivity. (C) 2016 Elsevier B.V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000395954100014 | Publication Date | 2016-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0921-4534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.404 | Times cited | 3 | Open Access | |
| Notes | Approved | Most recent IF: 1.404 | |||
| Call Number | UA @ lucian @ c:irua:142534 | Serial | 4592 | ||
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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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| Corporate Author | Thesis | ||||
| 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 | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
| Title | Structural and electronic properties of defects at grain boundaries in CuInSe2 | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 14770-14780 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000403327200059 | Publication Date | 2017-05-12 | |
| 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 | 12 | Open Access | OpenAccess |
| Notes | We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @ c:irua:143869 | Serial | 4577 | ||
| Permanent link to this record | |||||
| Author | Shirazi, M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 19 | Pages | 19150-19158 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000406334300034 | Publication Date | 2017-06-22 | |
| 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 | 10 | Open Access | OpenAccess |
| Notes | Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 4.123 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:144794 | Serial | 4633 | ||
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| Author | Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. | ||||
| Title | A first principles study of p-type defects in LaCrO3 | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 34 | Pages | 22870-22876 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000408671600026 | Publication Date | 2017-08-01 | |
| 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 | 16 | Open Access | OpenAccess |
| Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ lucian @ c:irua:145621 | Serial | 4735 | ||
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| Author | Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. | ||||
| Title | A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 40 | Pages | 27866-27877 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413290500073 | Publication Date | 2017-10-09 | |
| 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 | 26 | Open Access | OpenAccess |
| Notes | We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). | Approved | Most recent IF: 4.123 | ||
| Call Number | EMAT @ emat @c:irua:146878 | Serial | 4760 | ||
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| Author | Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V. | ||||
| Title | Observation of hidden atomic order at the interface between Fe and topological insulator Bi2Te3 | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 45 | Pages | 30520-30532 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | <script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.')); | ||||
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| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000416054400023 | Publication Date | 2017-10-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 4 | Open Access | OpenAccess |
| Notes | ; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ lucian @ c:irua:147659 | Serial | 4888 | ||
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| Author | Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V. | ||||
| Title | The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 19 | Issue | 21 | Pages | 13503-13514 |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000402488300013 | Publication Date | 2017-04-27 | |
| 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 | 2 | Open Access | |
| Notes | ; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ; | Approved | Most recent IF: 4.123 | ||
| Call Number | UA @ admin @ c:irua:143514 | Serial | 5582 | ||
| Permanent link to this record | |||||
| Author | Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G. | ||||
| Title | Impact of layer alignment on the behavior of MoS2-ZrS2 tunnel field-effect transistors : an ab initio study | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review applied | Abbreviated Journal | Phys Rev Appl |
| Volume | 8 | Issue | 3 | Pages | 034017 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | College Park, Md | Editor | |
| Language | Wos | 000411460400001 | Publication Date | 2017-09-22 | |
| 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 | 4.808 | Times cited | 6 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 4.808 | |||
| Call Number | UA @ lucian @ c:irua:146741 | Serial | 4785 | ||
| Permanent link to this record | |||||
| Author | Stosic, D.; Mulkers, J.; Van Waeyenberge, B.; Ludermir, T.B.; Milošević, M.V. | ||||
| Title | Paths to collapse for isolated skyrmions in few-monolayer ferromagnetic films | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 21 | Pages | 214418 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Magnetic skyrmions are topological spin configurations in materials with chiral Dzyaloshinskii-Moriya interaction (DMI), that are potentially useful for storing or processing information. To date, DMI has been found in few bulk materials, but can also be induced in atomically thin magnetic films in contact with surfaces with large spin-orbit interactions. Recent experiments have reported that isolated magnetic skyrmions can be stabilized even near room temperature in few-atom-thick magnetic layers sandwiched between materials that provide asymmetric spin-orbit coupling. Here we present the minimum-energy path analysis of three distinct mechanisms for the skyrmion collapse, based on ab initio input and the performed atomic-spin simulations. We focus on the stability of a skyrmion in three atomic layers of Co, either epitaxial on the Pt(111) surface or within a hybrid multilayer where DMI nontrivially varies per monolayer due to competition between different symmetry breaking from two sides of the Co film. In laterally finite systems, their constrained geometry causes poor thermal stability of the skyrmion toward collapse at the boundary, which we show to be resolved by designing the high-DMI structure within an extended film with lower or no DMI. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000404015500001 | Publication Date | 2017-06-23 | |
| 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 | 48 | Open Access | |
| Notes | This work was supported by the Research Foundation, Flanders (FWO-Vlaanderen) and Brazilian agency CNPq (Grants No. 442668/2014-7 and No. 140840/2016-8). | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:144865 | Serial | 4704 | ||
| Permanent link to this record | |||||
| Author | Callewaert, V.; Saniz, R.; Barbiellini, B.; Bansil, A.; Partoens, B. | ||||
| Title | Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 96 | Issue | 8 | Pages | 085135 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000408342600003 | Publication Date | 2017-08-24 | |
| 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 | 6 | Open Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, G. 0224.14N ; U.S. Department of Energy, DE-FG02-07ER46352 DE-AC02-05CH11231 DE-SC0012575 ; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:145703 | Serial | 4703 | ||
| Permanent link to this record | |||||
| Author | Li, L.L.; Moldovan, D.; Vasilopoulos, P.; Peeters, F.M. | ||||
| Title | Aharonov-Bohm oscillations in phosphorene quantum rings | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 20 | Pages | 205426 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The Aharonov-Bohm (AB) effect in square phosphorene quantum rings, with armchair and zigzag edges, is investigated using the tight-binding method. The energy spectra and wave functions of such rings, obtained as a function of the magnetic flux Phi threading the ring, are strongly influenced by the ringwidthW, an in-plane electric field E-p, and a side-gating potential V-g. Compared to a square dot, the ring shows an enhanced confinement due to its inner edges and an interedge coupling along the zigzag direction, both of which strongly affect the energy spectrum and the wave functions. The energy spectrum that is gapped consists of a regular part, of conduction (valence) band states, that shows the usual AB oscillations in the higher-(lower-) energy region, and of edge states, in the gap, that exhibit no AB oscillations. As the width W decreases, the AB oscillations become more distinct and regular and their period is close to Phi(0)/2, where the flux quantum Phi(0) = h/e is the period of an ideal circular ring (W -> 0). Both the electric field E-p and the side-gating potential V-g reduce the amplitude of the AB oscillations. The amplitude can be effectively tuned by E-p or V-g and exhibits an anisotropic behavior for different field directions or side-gating configurations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000402003700010 | Publication Date | 2017-05-23 | |
| 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 | 16 | Open Access | |
| Notes | ; This work was financially supported by the Chinese Academy of Sciences, the Flemish Science Foundation (FWO-V1), and by the Canadian NSERC Grant No. OGP0121756 (P.V.). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:144267 | Serial | 4638 | ||
| Permanent link to this record | |||||
| Author | Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V. | ||||
| Title | Effects of spatially engineered Dzyaloshinskii-Moriya interaction in ferromagnetic films | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 144401 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The Dzyaloshinskii-Moriya interaction (DMI) is a chiral interaction that favors formation of domain walls. Recent experiments and ab initio calculations show that there are multiple ways to modify the strength of the interfacially induced DMI in thin ferromagnetic films with perpendicular magnetic anisotropy. In this paper we reveal theoretically the effects of spatially varied DMI on the magnetic state in thin films. In such heterochiral 2D structures we report several emergent phenomena, ranging from the equilibrium spin canting at the interface between regions with different DMI, over particularly strong confinement of domain walls and skyrmions within high-DMI tracks, to advanced applications such as domain tailoring nearly at will, design of magnonic waveguides, and much improved skyrmion racetrack memory. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000399382100003 | Publication Date | 2017-04-03 | |
| 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 | 60 | Open Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, G098917N ; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:141917 | Serial | 4534 | ||
| Permanent link to this record | |||||
| Author | Li, L.L.; Zarenia, M.; Xu, W.; Dong, H.M.; Peeters, F.M. | ||||
| Title | Exciton states in a circular graphene quantum dot: Magnetic field induced intravalley to intervalley transition | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 045409 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The magnetic-field dependence of the energy spectrum, wave function, binding energy, and oscillator strength of exciton states confined in a circular graphene quantum dot (CGQD) is obtained within the configuration interaction method. We predict that (i) excitonic effects are very significant in the CGQD as a consequence of a combination of geometric confinement, magnetic confinement, and reduced screening; (ii) two types of excitons (intravalley and intervalley) are present in the CGQD because of the valley degree of freedom in graphene; (iii) the intravalley and intervalley exciton states display different magnetic-field dependencies due to the different electron-hole symmetries of the single-particle energy spectra; (iv) with increasing magnetic field, the exciton ground state in the CGQD undergoes an intravalley to intervalley transition accompanied by a change of angular momentum; (v) the exciton binding energy does not increase monotonically with the magnetic field due to the competition between geometric and magnetic confinements; and (vi) the optical transitions of the intervalley and intravalley excitons can be tuned by the magnetic field, and valley-dependent excitonic transitions can be realized in a CGQD. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000391856000006 | Publication Date | 2017-01-12 | |
| 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 | 14 | Open Access | |
| Notes | ; This work was financially supported by the China Scholarship Council (CSC), the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grants No. 11304316, No. 11574319, and No. 11604380), and by the Chinese Academy of Sciences (CAS). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:141444 | Serial | 4555 | ||
| Permanent link to this record | |||||
| Author | Satarifard, V.; Mousaei, M.; Hadadi, F.; Dix, J.; Sobrino Fernández, M.; Carbone, P.; Beheshtian, J.; Peeters, F.M.; Neek-Amal, M. | ||||
| Title | Reversible structural transition in nanoconfined ice | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 064105 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H = 6,7 angstrom. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H = 8,9 angstrom. The lattice constant (2.5-2.6 angstrom) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 angstrom. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000393943300005 | Publication Date | 2017-02-16 | |
| 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 | 23 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:141994 | Serial | 4558 | ||
| Permanent link to this record | |||||
| Author | Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M. | ||||
| Title | Electronic and transport properties of n-type monolayer black phosphorus at low temperatures | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 115436 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000399140700012 | Publication Date | 2017-03-27 | |
| 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 | 12 | Open Access | |
| Notes | National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:142431 | Serial | 4564 | ||
| Permanent link to this record | |||||
| Author | Zhao, H.J.; Misko, V.R.; Tempere, J.; Nori, F. | ||||
| Title | Pattern formation in vortex matter with pinning and frustrated intervortex interactions | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 104519 |
| Keywords | A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the effects related to vortex-core deformations when vortices approach each other. As a result of these vortex-core deformations, the vortex-vortex interaction effectively acquires an attractive component leading to a variety of vortex patterns typical for systems with nonmonotonic repulsive-attractive interaction, such as stripes and labyrinths. The core deformations are anisotropic and can induce frustration in the vortex-vortex interaction. In turn, this frustration has an impact on the resulting vortex patterns, which are analyzed in the presence of additional random pinning, as a function of the pinning strength. This analysis can be applicable to vortices in multiband superconductors or to vortices in Bose-Einstein condensates. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000399138800006 | Publication Date | 2017-03-30 | |
| 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 | 5 | Open Access | |
| Notes | ; We acknowledge fruitful discussions with E. Babaev and V. Gladilin. This work is partially supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20150595), the National Natural Science Foundation of China (Grants No. NSFC-U1432135, No. 11611140101, and No. 11674054), the “Odysseus” program of the Flemish Government and Flemish Research Foundation (FWO-Vl), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), the Research Fund of the University of Antwerp, the RIKEN iTHES Project, the MURI Center for Dynamic Magneto-Optics via the AFOSR Award No. FA9550-14-1-0040, the IMPACT program of JST, a Grant-in-Aid for Scientific Research (A), the Japan Society for the Promotion of Science (KAKENHI), CREST, and a grant from the John Templeton Foundation. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:142429 | Serial | 4602 | ||
| Permanent link to this record | |||||
| Author | Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M. | ||||
| Title | Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 125415 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000396013400005 | Publication Date | 2017-03-11 | |
| 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 | 29 | Open Access | |
| Notes | ; The authors acknowledge useful discussions with L. Wirtz and A. Molina-Sanchez. This work was supported by the Methusalem program and the Fonds voor Wetenschappelijk Onderzoek-Vlaanderen. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:142444 | Serial | 4603 | ||
| Permanent link to this record | |||||
| Author | De Beule, C.; Zarenia, M.; Partoens, B. | ||||
| Title | Transmission in graphene-topological insulator heterostructures | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 115424 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate scattering of the topological surface state of a three-dimensional time-reversal invariant topological insulator when graphene is deposited on the topological-insulator surface. Specifically, we consider the (111) surface of a Bi2Se3-like topological insulator. We present a low-energy model for the graphene-topological insulator heterostructure and we calculate the transmission probability at zigzag and armchair edges of the deposited graphene, and the conductance through graphene nanoribbon barriers, and show that its features can be understood from antiresonances in the transmission probability. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000399216700004 | Publication Date | 2017-03-22 | |
| 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 | 4 | Open Access | |
| Notes | ; The authors would like to thank B. Van Duppen for interesting discussions. This work was supported by the Flemish Research Foundation (FWO) through the Aspirant Fellowship of Christophe De Beule. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:143652 | Serial | 4609 | ||
| Permanent link to this record | |||||
| 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. | ||||
| Address | |||||
| 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 | Zarenia, M.; Neilson, D.; Partoens, B.; Peeters, F.M. | ||||
| Title | Wigner crystallization in transition metal dichalcogenides : a new approach to correlation energy | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 115438 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on an interpolation between two limits, a random phase approximation at high densities and a classical approach at low densities which gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. The two-valley 2DEG model is introduced to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). We study the zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs. Consistent with QMC, we find that electrons crystallize at r(s) = 31 in one-valley 2DEG. For two valleys, we predict Wigner crystallization at r(s) = 30, implying that valley degeneracy has little effect on the critical r(s), in contrast to an earlier claim. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000399141200003 | Publication Date | 2017-03-30 | |
| 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 | 18 | Open Access | |
| Notes | ; This work was partially supported by the Flanders Research Foundation (FWO) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:142428 | Serial | 4613 | ||
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| Author | Van Pottelberge, R.; Zarenia, M.; Vasilopoulos, P.; Peeters, F.M. | ||||
| Title | Graphene quantum dot with a Coulomb impurity : subcritical and supercritical regime | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 24 | Pages | 245410 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We study the influence of confinement on the atomic collapse due to a Coulomb impurity placed at the center of a graphene quantum dot of radius R. We apply the zigzag or infinite-mass boundary condition and consider both a point-size and a finite-size impurity. As a function of the impurity strength Za, the energy spectra are discrete. In the case of the zigzag boundary condition, the degenerate (with respect to the angular momentum m) zero-energy levels are pulled down in energy as Z alpha increases, and they remain below epsilon = – Z alpha. Our results show that the energy levels exhibit a 1/R dependence in the subcritical regime [Z alpha < |km + 1/2|, k = 1 (-1) for the K (K') valley]. In the supercritical regime (Z alpha > |km + 1/2|) we find a qualitatively very different behavior where the levels decrease as a function of R in a nonmonotonic manner. While the valley symmetry is preserved in the presence of the impurity, we find that the impurity breaks electron-hole symmetry. We further study the energy spectrum of zigzag quantum dots in gapped graphene. Our results show that as the gap increases, the lowest electron states are pushed into the gap by the impurity. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000403072400005 | Publication Date | 2017-06-13 | |
| 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 | 13 | Open Access | |
| Notes | ; We thank Massoud Ramezani-Masir and Dean Moldovan for fruitful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem funding of the Flemish Government, and by the Canadian NSERC Grant No. OGP0121756 (P. V.). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:144197 | Serial | 4661 | ||
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| Author | Houben, K.; Couet, S.; Trekels, M.; Menendez, E.; Peissker, T.; Seo, J.W.; Hu, M.Y.; Zhao, J.Y.; Alp, E.E.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Bessas, D.; Brown, S.A.; Vantomme, A.; Temst, K.; Van Bael, M.J. | ||||
| Title | Lattice dynamics in Sn nanoislands and cluster-assembled films | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 15 | Pages | 155413 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | To unravel the effects of phonon confinement, the influence of size and morphology on the atomic vibrations is investigated in Sn nanoislands and cluster-assembled films. Nuclear resonant inelastic x-ray scattering is used to probe the phonon densities of states of the Sn nanostructures which show significant broadening of the features compared to bulk phonon behavior. Supported by ab initio calculations, the broadening is attributed to phonon scattering and can be described within the damped harmonic oscillator model. Contrary to the expectations based on previous research, the appearance of high-energy modes above the cutoff energy is not observed. From the thermodynamic properties extracted from the phonon densities of states, it was found that grain boundary Sn atoms are bound by weaker forces than bulk Sn atoms. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000401762400008 | Publication Date | 2017-04-11 | |
| 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 | 5 | Open Access | |
| Notes | ; This work was supported by the Research Foundation-Flanders (FWO) and the Concerted Research Action (GOA/14/007). The authors acknowledge Hercules stichting (Projects No. AKUL/13/19 and No. AKUL/13/25). K.H. and S.C. thank the FWO for financial support. T.P. acknowledges the IWT for financial support. S.R., M.V.M., and B.P. acknowledge TOPBOF funding of the University of Antwerp Research Fund. J.W.S. acknowledges Hercules Stichting (Project No. AKUL/13/19). The authors want to thank R. Lieten for help with the XRD measurements and T. Picot for fruitful discussions. The authors gratefully acknowledge R. Ruffer and A. I. Chumakov for fruitful discussions and the European Synchrotron Radiation Facility for the measurement of the SnO<INF>2</INF> powder at the Nuclear Resonance beamline (ID-18). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:144305 | Serial | 4667 | ||
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| Author | Kleibert, A.; Balan, A.; Yanes, R.; Derlet, P.M.; Vaz, C.A.F.; Timm, M.; Fraile Rodríguez, A.; Béché, A.; Verbeeck, J.; Dhaka, R.S.; Radovic, M.; Nowak, U.; Nolting, F. | ||||
| Title | Direct observation of enhanced magnetism in individual size- and shape-selected 3d transition metal nanoparticles | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 195404 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Magnetic nanoparticles are critical building blocks for future technologies ranging from nanomedicine to spintronics. Many related applications require nanoparticles with tailored magnetic properties. However, despite significant efforts undertaken towards this goal, a broad and poorly understood dispersion of magnetic properties is reported, even within monodisperse samples of the canonical ferromagnetic 3d transition metals. We address this issue by investigating the magnetism of a large number of size- and shape-selected, individual nanoparticles of Fe, Co, and Ni using a unique set of complementary characterization techniques. At room temperature, only superparamagnetic behavior is observed in our experiments for all Ni nanoparticles within the investigated sizes, which range from 8 to 20 nm. However, Fe and Co nanoparticles can exist in two distinct magnetic states at any size in this range: (i) a superparamagnetic state, as expected from the bulk and surface anisotropies known for the respective materials and as observed for Ni, and (ii) a state with unexpected stable magnetization at room temperature. This striking state is assigned to significant modifications of the magnetic properties arising from metastable lattice defects in the core of the nanoparticles, as concluded by calculations and atomic structural characterization. Also related with the structural defects, we find that the magnetic state of Fe and Co nanoparticles can be tuned by thermal treatment enabling one to tailor their magnetic properties for applications. This paper demonstrates the importance of complementary single particle investigations for a better understanding of nanoparticle magnetism and for full exploration of their potential for applications. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000400665300002 | Publication Date | 2017-05-05 | |
| 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 | 21 | Open Access | OpenAccess |
| Notes | We thank A. Weber, R. Schelldorfer, and J. Krbanjevic (Paul Scherrer Institut) for technical assistance. This paper was supported by the Swiss Nanoscience Institute, University of Basel. A.F.R. acknowledges support from the MICIIN “Ramón y Cajal” Programme. A.B. and J.V. acknowledge funding from the European Union under the European Research Council (ERC) Starting Grant No. 278510 VORTEX and under a contract for Integrated Infrastructure Initiative ESTEEM2 No. 312483. R.Y. and U.N. thank the Deutsche Forschungsgemeinschaft for financial support via Sonderforschungsbereich 1214. Part of this work was performed at the Surface/Interface: Microscopy (SIM) beamline of the Swiss Light Source, Paul Scherrer Institut, Villigen, Switzerland. | Approved | Most recent IF: 3.836 | ||
| Call Number | EMAT @ emat @ c:irua:143634UA @ admin @ c:irua:143634 | Serial | 4575 | ||
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| Author | Van der Donck, M.; Zarenia, M.; Peeters, F.M. | ||||
| Title | Excitons and trions in monolayer transition metal dichalcogenides : a comparative study between the multiband model and the quadratic single-band model | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 96 | Issue | 3 | Pages | 035131 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The electronic and structural properties of excitons and trions in monolayer transition metal dichalcogenides are investigated using both a multiband and a single- band model. In the multiband model we construct the excitonic Hamiltonian in the product base of the single-particle states at the conduction and valence band edges. We decouple the corresponding energy eigenvalue equation and solve the resulting differential equation self-consistently, using the finite element method (FEM), to determine the energy eigenvalues and the wave functions. As a comparison, we also consider the simple single-band model which is often used in numerical studies. We solve the energy eigenvalue equation using the FEM as well as with the stochastic variational method (SVM) in which a variational wave function is expanded in a basis of a large number of correlated Gaussians. We find good agreement between the results of both methods, as well as with other theoretical works for excitons, and we also compare with available experimental data. For trions the agreement between both methods is not as good due to our neglect of angular correlations when using the FEM. Finally, when comparing the two models, we see that the presence of the valence bands in the mutiband model leads to differences with the single- band model when (interband) interactions are strong. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000405706600005 | Publication Date | 2017-07-18 | |
| 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 | 50 | Open Access | |
| Notes | ; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for MVDD. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:145209 | Serial | 4716 | ||
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| Author | Kong, X.; Li, L.; Leenaerts, O.; Liu, X.-J.; Peeters, F.M. | ||||
| Title | New group-V elemental bilayers : a tunable structure model with four-, six-, and eight-atom rings | Type | A1 Journal article | ||
| Year |
2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 96 | Issue | 3 | Pages | 035123 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional group-V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group-V elements (Bi, Sb, As). Our study reveals the dynamical stability of four-, six-, and eight-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling in Bi atoms. Moreover, we demonstrate the possibility of tuning the properties of these materials by enhancing the ratio of six-atom rings to four-and eight-atom rings, which results in wider nontrivial band gaps and lower formation energies. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000405363900005 | Publication Date | 2017-07-14 | |
| 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 | 14 | Open Access | |
| Notes | ; This work is supported by Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), National Natural Science Foundation of China (NSFC) ( No. 11574008), the Thousand-Young-Talent Program of China, and the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:144834 | Serial | 4721 | ||
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