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| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Molecular structure, crystal field and orientational order in solid C60 | Type | H1 Book chapter | ||
| Year | 1994 | Publication  |
Abbreviated Journal | ||
| Volume | Issue | Pages | 183-202 | ||
| Keywords | H1 Book chapter; Condensed Matter Theory (CMT) | ||||
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| Publisher | Place of Publication | s.l. | Editor | ||
| Language | Wos | A1994BE86T00011 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | 0-7923-3109-5 | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | ||||
| Call Number | UA @ lucian @ c:irua:9355 | Serial | 2186 | ||
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| Author | Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. | ||||
| Title | Ab initio computation of the mean inner Coulomb potential of technological important semiconductors | Type | A1 Journal article | ||
| Year | 2005 | Publication |
Abbreviated Journal | ||
| Volume | 1007 | Issue | Pages | 233-236 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0930-8989 | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:72915 | Serial | 32 | ||
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| Author | Leys, F.E.; March, N.H.; Lamoen, D.; van Doren, V.E. | ||||
| Title | Equations of state of tantalum and plutonium in a spherical cell approximation and at extremely high pressures | Type | A1 Journal article | ||
| Year | 2002 | Publication |
Abbreviated Journal | ||
| Volume | 22 | Issue | Pages | 217 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:41408 | Serial | 1077 | ||
| Permanent link to this record | |||||
| Author | Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. | ||||
| Title | First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs | Type | A1 Journal article | ||
| Year | 2005 | Publication |
Abbreviated Journal | ||
| Volume | 107 | Issue | Pages | 151-154 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0930-8989 | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:72916 | Serial | 1202 | ||
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| Author | Paulus, A.; Hendrickx, M.; Mayda, S.; Batuk, M.; Reekmans, G.; von Holst, M.; Elen, K.; Abakumov, A.M.; Adriaensens, P.; Lamoen, D.; Partoens, B.; Hadermann, J.; Van Bael, M.K.; Hardy, A. | ||||
| Title | Understanding the Activation of Anionic Redox Chemistry in Ti4+-Substituted Li2MnO3as a Cathode Material for Li-Ion Batteries | Type | A1 Journal Article | ||
| Year | 2023 | Publication |
ACS applied energy materials | Abbreviated Journal | ACS Appl. Energy Mater. |
| Volume | 6 | Issue | 13 | Pages | 6956-6971 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Layered Li-rich oxides, demonstrating both cationic and anionic redox chemistry being used as positive electrodes for Li-ion batteries,have raised interest due to their high specific discharge capacities exceeding 250 mAh/g. However, irreversible structural transformations triggered by anionic redox chemistry result in pronounced voltagefade (i.e., lowering the specific energy by a gradual decay of discharge potential) upon extended galvanostatic cycling. Activating or suppressing oxygen anionic redox through structural stabilization induced by redox-inactivecation substitution is a well-known strategy. However, less emphasishas been put on the correlation between substitution degree and theactivation/suppression of the anionic redox. In this work, Ti4+-substituted Li2MnO3 was synthesizedvia a facile solution-gel method. Ti4+ is selected as adopant as it contains no partially filled d-orbitals. Our study revealedthat the layered “honeycomb-ordered” C2/m structure is preserved when increasing the Ticontent to x = 0.2 in the Li2Mn1-x Ti (x) O-3 solidsolution, as shown by electron diffraction and aberration-correctedscanning transmission electron microscopy. Galvanostatic cycling hintsat a delayed oxygen release, due to an improved reversibility of theanionic redox, during the first 10 charge-discharge cyclesfor the x = 0.2 composition compared to the parentmaterial (x = 0), followed by pronounced oxygen redoxactivity afterward. The latter originates from a low activation energybarrier toward O-O dimer formation and Mn migration in Li2Mn0.8Ti0.2O3, as deducedfrom first-principles molecular dynamics (MD) simulations for the“charged” state. Upon lowering the Ti substitution to x = 0.05, the structural stability was drastically improvedbased on our MD analysis, stressing the importance of carefully optimizingthe substitution degree to achieve the best electrochemical performance. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001018266700001 | Publication Date | 2023-07-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2574-0962 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.4 | Times cited | Open Access | Not_Open_Access: Available from 24.12.2023 | |
| Notes | Universiteit Hasselt, AUHL/15/2 – GOH3816N ; Russian Science Foundation, 20-43-01012 ; Fonds Wetenschappelijk Onderzoek, AUHL/15/2 – GOH3816N G040116N ; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 6.4; 2023 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:198160 | Serial | 8809 | ||
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| Author | Zeng, Y.-J.; Schouteden, K.; Amini, M.N.; Ruan, S.-C.; Lu, Y.-F.; Ye, Z.-Z.; Partoens, B.; Lamoen, D.; Van Haesendonck, C. | ||||
| Title | Electronic band structures and native point defects of ultrafine ZnO nanocrystals | Type | A1 Journal article | ||
| Year | 2015 | Publication |
ACS applied materials and interfaces | Abbreviated Journal | Acs Appl Mater Inter |
| Volume | 7 | Issue | 7 | Pages | 10617-10622 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Ultrafine ZnO nanocrystals with a thickness down to 0.25 nm are grown by a metalorganic chemical vapor deposition method. Electronic band structures and native point defects of ZnO nanocrystals are studied by a combination of scanning tunneling microscopy/spectroscopy and first-principles density functional theory calculations. Below a critical thickness of nm ZnO adopts a graphitic-like structure and exhibits a wide band gap similar to its wurtzite counterpart. The hexagonal wurtzite structure, with a well-developed band gap evident from scanning tunneling spectroscopy, is established for a thickness starting from similar to 1.4 nm. With further increase of the thickness to 2 nm, V-O-V-Zn defect pairs are easily produced in ZnO nanocrystals due to the self-compensation effect in highly doped semiconductors. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000355055000063 | Publication Date | 2015-04-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1944-8244;1944-8252; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.504 | Times cited | 15 | Open Access | |
| Notes | Hercules; EWI | Approved | Most recent IF: 7.504; 2015 IF: 6.723 | ||
| Call Number | c:irua:126408 | Serial | 999 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C. | ||||
| Title | Identification of a Robust and Durable FeN4CxCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand | Type | A1 Journal article | ||
| Year | 2022 | Publication |
ACS catalysis | Abbreviated Journal | Acs Catal |
| Volume | Issue | Pages | 7541-7549 | ||
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Although recent studies have advanced the understanding of pyrolyzed Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000823193100001 | Publication Date | 2022-06-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2155-5435 | ISBN | Additional Links | UA library record; WoS full record; WoS full record; WoS citing articles | |
| Impact Factor | 12.9 | Times cited | Open Access | OpenAccess | |
| Notes | Basic Energy Sciences, DE-FG02-07ER46352 ; Fonds Wetenschappelijk Onderzoek, 1261721N ; Opetus- ja Kulttuuriministeri?; Department of Energy, DE-EE0008416 ; | Approved | Most recent IF: 12.9 | ||
| Call Number | EMAT @ emat @c:irua:189000 | Serial | 7073 | ||
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| Author | Schouteden, K.; Govaerts, K.; Debehets, J.; Thupakula, U.; Chen, T.; Li, Z.; Netsou, A.; Song, F.; Lamoen, D.; Van Haesendonck, C.; Partoens, B.; Park, K. | ||||
| Title | Annealing-Induced Bi Bilayer on Bi2Te3 Investigated via Quasi-Particle-Interference Mapping | Type | A1 Journal article | ||
| Year | 2016 | Publication |
ACS nano | Abbreviated Journal | Acs Nano |
| Volume | 10 | Issue | 10 | Pages | 8778-8787 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Topological insulators (TIs) are renowned for their exotic topological surface states (TSSs) that reside in the top atomic layers, and hence, detailed knowledge of the surface top atomic layers is of utmost importance. Here we present the remarkable morphology changes of Bi2Te3 surfaces, which have been freshly cleaved in air, upon subsequent systematic annealing in ultrahigh vacuum and the resulting effects on the local and area-averaging electronic properties of the surface states, which are investigated by combining scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and Auger electron spectroscopy (AES) experiments with density functional theory (DFT) calculations. Our findings demonstrate that the annealing induces the formation of a Bi bilayer atop the Bi2Te3 surface. The adlayer results in n-type doping, and the atomic defects act as scattering centers of the TSS electrons. We also investigated the annealing-induced Bi bilayer surface on Bi2Te3 via voltage-dependent quasi-particle-interference (QPI) mapping of the surface local density of states and via comparison with the calculated constant-energy contours and QPI patterns. We observed closed hexagonal patterns in the Fourier transform of real-space QPI maps with secondary outer spikes. DFT calculations attribute these complex QPI patterns to the appearance of a “second” cone due to the surface charge transfer between the Bi bilayer and the Bi2Te3. Annealing in ultrahigh vacuum offers a facile route for tuning of the topological properties and may yield similar results for other topological materials. | ||||
| Address | Department of Physics, Virginia Tech , Blacksburg, Virginia 24061, United States | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | English | Wos | 000384399300073 | Publication Date | 2016-09-02 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.942 | Times cited | 15 | Open Access | |
| Notes | The research in Leuven and Antwerp was supported by the Research FoundationFlanders (FWO, Belgium). The research in Leuven received additional support from the Flemish Concerted Research Action Program (BOF KULeuven, Project GOA/14/007) and the KULeuven Project GOA “Fundamental Challenges in Semiconductor Research”. Z.L. acknowledges the support from the China Scholarship Council (2011624021) and from KU Leuven Internal Funds (PDM). K.S. and J.D. acknowledge additional support from the FWO. T.C. and F.S. acknowledge the financial support of the National Key Projects for Basic Research of China (Grants 2013CB922103 and 2011CB922103), the National NaturalScience Foundation of China (Grant s 91421109, 11134005,11522432, and 11274003), the Natural Science Foundation ofJiangsu Province (Grant BK20130054), and the FundamentalResearch Funds for the Central Universities. K.P. wassupported by the U.S. National Science Foundation (DMR-1206354) and San Diego Supercomputer Center (SDSC)Comet and Gordon (DMR060009N). | Approved | Most recent IF: 13.942 | ||
| Call Number | EMAT @ emat @ c:irua:136269 | Serial | 4294 | ||
| Permanent link to this record | |||||
| Author | Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J. | ||||
| Title | Interstitial defects in the van der Waals gap of Bi2Se3 | Type | A1 Journal article | ||
| Year | 2019 | Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) | Abbreviated Journal | Acta Crystallogr B |
| Volume | 75 | Issue | 4 | Pages | 717-732 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced. | ||||
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| Language | Wos | 000480512600024 | Publication Date | 2019-08-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2052-5206 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.032 | Times cited | Open Access | ||
| Notes | University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 2.032 | ||
| Call Number | EMAT @ emat @c:irua:161847 | Serial | 5295 | ||
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| Author | Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. | ||||
| Title | Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors | Type | A1 Journal article | ||
| Year | 2009 | Publication |
Acta crystallographica: section A: foundations of crystallography | Abbreviated Journal | Acta Crystallogr A |
| Volume | 65 | Issue | 1 | Pages | 5-17 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes. | ||||
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| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | 000261799500002 | Publication Date | 2008-11-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0108-7673; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.725 | Times cited | 51 | Open Access | |
| Notes | Fwo G.0425.05; Esteem 026019 | Approved | Most recent IF: 5.725; 2009 IF: 49.926 | ||
| Call Number | UA @ lucian @ c:irua:72918 | Serial | 453 | ||
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| Author | Michel, K.H.; Lamoen, D.; David, W.I.F. | ||||
| Title | Orientational order and disorder in solid C60 : theory and diffraction experiments | Type | A1 Journal article | ||
| Year | 1995 | Publication |
Acta crystallographica: section A: foundations of crystallography | Abbreviated Journal | Acta Crystallogr A |
| Volume | 51 | Issue | 3 | Pages | 365-374 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass. | ||||
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| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | A1995RB59400018 | Publication Date | 2002-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0108-7673; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.307 | Times cited | 14 | Open Access | |
| Notes | Approved | CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:12189 | Serial | 2518 | ||
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| Author | Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. | ||||
| Title | Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure | Type | A1 Journal article | ||
| Year | 2009 | Publication |
Acta crystallographica: section A: foundations of crystallography | Abbreviated Journal | Acta Crystallogr A |
| Volume | 65 | Issue | Pages | 227-231 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given. | ||||
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| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | 000264927100006 | Publication Date | 2009-03-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0108-7673; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.725 | Times cited | 23 | Open Access | |
| Notes | Fwo G.0425.05; Esteem 026019 | Approved | Most recent IF: 5.725; 2009 IF: 49.926 | ||
| Call Number | UA @ lucian @ c:irua:74565 | Serial | 3497 | ||
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| Author | Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D. | ||||
| Title | Electron-diffraction structure refinement of Ni4Ti3 precipitates in Ni52Ti48 | Type | A1 Journal article | ||
| Year | 2006 | Publication |
Acta crystallographica: section B: structural science | Abbreviated Journal | Acta Crystallogr B |
| Volume | 62 | Issue | 6 | Pages | 966-971 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Copenhagen | Editor | ||
| Language | Wos | 000241992300003 | Publication Date | 2006-11-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0108-7681; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 30 | Open Access | ||
| Notes | Fwo | Approved | Most recent IF: NA | ||
| Call Number | UA @ lucian @ c:irua:61578 | Serial | 923 | ||
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| Author | Yang, Z.; Tirry, W.; Lamoen, D.; Kulkova, S.; Schryvers, D. | ||||
| Title | Electron energy-loss spectroscopy and first-principles calculation studies on a Ni-Ti shape memory alloy | Type | A1 Journal article | ||
| Year | 2008 | Publication |
Acta materialia | Abbreviated Journal | Acta Mater |
| Volume | 56 | Issue | 3 | Pages | 395-404 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000253020900011 | Publication Date | 2007-12-01 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-6454; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 5.301 | Times cited | 20 | Open Access | |
| Notes | Goa; Ec Rtn; Fwo | Approved | Most recent IF: 5.301; 2008 IF: 3.729 | ||
| Call Number | UA @ lucian @ c:irua:67462 | Serial | 931 | ||
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| Author | Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K. | ||||
| Title | Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings | Type | A1 Journal article | ||
| Year | 2017 | Publication |
Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 89 | Issue | 89 | Pages | 3326-3334 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000397478300015 | Publication Date | 2017-02-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | 7 | Open Access | OpenAccess |
| Notes | ; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ lucian @ c:irua:140886 | Serial | 4451 | ||
| Permanent link to this record | |||||
| Author | Schowalter, M.; Titantah, J.T.; Lamoen, D.; Kruse, P. | ||||
| Title | Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures | Type | A1 Journal article | ||
| Year | 2005 | Publication |
Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 86 | Issue | Pages | 112102 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000228050700042 | Publication Date | 2005-03-04 | |
| 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 | 15 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2005 IF: 4.127 | |||
| Call Number | UA @ lucian @ c:irua:51764 | Serial | 31 | ||
| Permanent link to this record | |||||
| Author | Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. | ||||
| Title | Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold | Type | A1 Journal article | ||
| Year | 2006 | Publication |
Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 88 | Issue | 23 | Pages | Artn 232108 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000238914500031 | Publication Date | 2006-06-19 | |
| 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 | 8 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2006 IF: 3.977 | |||
| Call Number | UA @ lucian @ c:irua:60581 | Serial | 33 | ||
| Permanent link to this record | |||||
| Author | Schowalter, M.; Lamoen, D.; Kruse, P.; Gerthsen, D.; Rosenauer, A. | ||||
| Title | First-principles calculations of the mean inner Coulomb potential for sphalerite type II.VI semiconductors | Type | A1 Journal article | ||
| Year | 2004 | Publication |
Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 85 | Issue | 21 | Pages | 4938-4940 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000225300600037 | Publication Date | 2004-11-24 | |
| 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 | 16 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2004 IF: 4.308 | |||
| Call Number | UA @ lucian @ c:irua:49657 | Serial | 1203 | ||
| Permanent link to this record | |||||
| Author | Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R.; Waag, A. | ||||
| Title | Measurement of the mean inner potential of ZnO nanorods by transmission electron holography | Type | A1 Journal article | ||
| Year | 2005 | Publication |
Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 86 | Issue | 15 | Pages | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000228901600121 | Publication Date | 2005-04-06 | |
| 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 | 5 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2005 IF: 4.127 | |||
| Call Number | UA @ lucian @ c:irua:54917 | Serial | 1963 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Dixit, H.; Lamoen, D.; Partoens, B. | ||||
| Title | Quasiparticle energies and uniaxial pressure effects on the properties of SnO2 | Type | A1 Journal article | ||
| Year | 2010 | Publication |
Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 97 | Issue | Pages | 261901-261901,3 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000285768100015 | Publication Date | 2010-12-28 | |
| 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 | 23 | Open Access | |
| Notes | Iwt; Fwo; Bof-Noi | Approved | Most recent IF: 3.411; 2010 IF: 3.841 | ||
| Call Number | UA @ lucian @ c:irua:85759 | Serial | 2803 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite | Type | A1 Journal article | ||
| Year | 2009 | Publication |
Carbon | Abbreviated Journal | Carbon |
| Volume | 47 | Issue | 10 | Pages | 2501-2510 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000268429000025 | Publication Date | 2009-05-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 12 | Open Access | |
| Notes | Fwo G.0425.05; Esteem 026019 | Approved | Most recent IF: 6.337; 2009 IF: 4.504 | ||
| Call Number | UA @ lucian @ c:irua:77973 | Serial | 638 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques | Type | A1 Journal article | ||
| Year | 2005 | Publication |
Carbon | Abbreviated Journal | Carbon |
| Volume | 43 | Issue | 6 | Pages | 1311-1316 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000228676400022 | Publication Date | 2005-02-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 70 | Open Access | |
| Notes | Approved | Most recent IF: 6.337; 2005 IF: 3.419 | |||
| Call Number | UA @ lucian @ c:irua:51762 | Serial | 3558 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; Parrinello, M. | ||||
| Title | Geometry and electronic structure of porphyrines and porphyrazines | Type | A1 Journal article | ||
| Year | 1996 | Publication |
Chemical Physics Letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 248 | Issue | Pages | 309 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1996TR41900002 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 46 | Open Access | |
| Notes | Approved | CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 # | |||
| Call Number | UA @ lucian @ c:irua:15821 | Serial | 1329 | ||
| Permanent link to this record | |||||
| Author | Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. | ||||
| Title | Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods | Type | A1 Journal article | ||
| Year | 2019 | Publication |
Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 31 | Issue | 15 | Pages | 5900-5908 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. We calculated the spectroscopic limited maximum efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097 nonmetallic materials and identified 1997 candidates with an SLME higher than 10%, including 934 candidates with a suitable convex-hull stability and an effective carrier mass. Screening for two-dimensional-layered cases, we found 58 potential materials and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www. ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480826900060 | Publication Date | 2019-08-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 6 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:161814 | Serial | 5291 | ||
| Permanent link to this record | |||||
| Author | Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K. | ||||
| Title | Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb2Sb2O7Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments | Type | A1 Journal article | ||
| Year | 2020 | Publication |
Chemistry Of Materials | Abbreviated Journal | Chem Mater |
| Volume | 32 | Issue | 7 | Pages | 2863-2873 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000526394000016 | Publication Date | 2020-04-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.6 | Times cited | 8 | Open Access | OpenAccess |
| Notes | Universiteit Antwerpen; Belgian Federal Science Policy Office; | Approved | Most recent IF: 8.6; 2020 IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:168819 | Serial | 6363 | ||
| Permanent link to this record | |||||
| Author | Mayda, S.; Monico, L.; Krishnan, D.; De Meyer, S.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Sandu, I.C.A.; Partoens, B.; Lamoen, D.; Romani, A.; Miliani, C.; Verbeeck, J.; Janssens, K. | ||||
| Title | A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting | Type | A1 Journal article | ||
| Year | 2023 | Publication |
Chemistry of materials | Abbreviated Journal | |
| Volume | 35 | Issue | 24 | Pages | 10403-10415 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
| Abstract | Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001133000900001 | Publication Date | 2023-12-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | The experimental research on the cadmium yellow powders/paint mock-ups and The Scream (ca. 1910) was financially supported by the European Union, research projects IPERION-CH (H2020-INFRAIA-2014-2015, GA no. 654028) and IPERION-HS (H2020-INFRAIA-2019-1, GA no. 871034) and the project AMIS within the program Dipartimenti di Eccellenza 2018-2022 (funded by MUR and the University of Perugia). For the beamtime grants received, the authors thank the ESRF-ID21 beamline (experiments HG64 and HG95), the DESY-P06 beamline, a member of the Helmholtz Association HGF (experiments I-20130221 EC and I-20160126 EC), and the project CALIPSOplus under the GA no. 730872 from the E.U. Framework Programme for Research and Innovation Horizon 2020. All of the staff of the MUNCH Museum (Conservation Department) is acknowledged for their collaboration. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO – Vlaanderen and the Flemish Government, Department EWI. | Approved | no | ||
| Call Number | UA @ admin @ c:irua:202836 | Serial | 8999 | ||
| Permanent link to this record | |||||
| Author | Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | Accurate pseudopotential description of the GW bandstructure of ZnO | Type | A1 Journal article | ||
| Year | 2011 | Publication |
Computer physics communications | Abbreviated Journal | Comput Phys Commun |
| Volume | 182 | Issue | 9 | Pages | 2029-2031 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000292675100062 | Publication Date | 2011-02-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0010-4655; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.936 | Times cited | 18 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 3.936; 2011 IF: 3.268 | ||
| Call Number | UA @ lucian @ c:irua:90761 | Serial | 51 | ||
| Permanent link to this record | |||||
| Author | Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D. | ||||
| Title | Plasmonic effects in the neutralization of slow ions at a metallic surface | Type | A1 Journal Article | ||
| Year | 2023 | Publication |
Contributions to Plasma Physics | Abbreviated Journal | Contrib. Plasma Phys |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001067651300001 | Publication Date | 2023-09-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0863-1042 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | We acknowledge the financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 1.6; 2023 IF: 1.44 | ||
| Call Number | EMAT @ emat @c:irua:200330 | Serial | 8962 | ||
| Permanent link to this record | |||||
| Author | Dadsetani, M.; Titantah, J.T.; Lamoen, D. | ||||
| Title | Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond | Type | A1 Journal article | ||
| Year | 2010 | Publication |
Diamond and related materials | Abbreviated Journal | Diam Relat Mater |
| Volume | 19 | Issue | 1 | Pages | 73-77 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000274234500013 | Publication Date | 2009-11-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-9635; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.561 | Times cited | 11 | Open Access | |
| Notes | Goa; Esteem 026019 | Approved | Most recent IF: 2.561; 2010 IF: 1.825 | ||
| Call Number | UA @ lucian @ c:irua:79444 | Serial | 29 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | Carbon and nitrogen 1s energy levels in amorphous carbon nitride systems: XPS interpretation using first-principles | Type | A1 Journal article | ||
| Year | 2007 | Publication |
Diamond And Related Materials | Abbreviated Journal | Diam Relat Mater |
| Volume | 16 | Issue | 3 | Pages | 581-588 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000244827100028 | Publication Date | 2007-01-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-9635; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.561 | Times cited | 77 | Open Access | |
| Notes | Approved | Most recent IF: 2.561; 2007 IF: 1.788 | |||
| Call Number | UA @ lucian @ c:irua:63842 | Serial | 277 | ||
| Permanent link to this record | |||||