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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  |
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| Call Number | UA @ lucian @ c:irua:9355 | Serial | 2186 | ||
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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 | Lamoen, D.; Michel, K.H. | ||||
| Title | Crystal field, orientational order, and lattice contraction in solid C60 | Type | A1 Journal article | ||
| Year | 1994 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 101 | Issue | Pages | 1435-1443 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1994NW97900058 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.952 | Times cited | 39 | Open Access | |
| Notes | Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:9361 | Serial | 554 | ||
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| 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); | ||||
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| 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 | ||
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| Author | Jacobs, W.; Reynaerts, C.; Andries, S.; van den Akker, S.; Moonen, N.; Lamoen, D. | ||||
| Title | Analyzing the dispersion of cargo vapors around a ship’s superstructure by means of wind tunnel experiments | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of marine science and technology | Abbreviated Journal | J Mar Sci Tech-Japan |
| Volume | 21 | Issue | 21 | Pages | 758-766 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In a previous study, it was found that cargo tank operations like cleaning and venting, lead to higher cargo vapor concentrations around the ship’s superstructure. Can wind tunnel experiments confirm these findings? Is there an improvement when using higher outlets at high velocities compared to lower outlets with a low outlet velocity? Is there a relation between relative wind speed and measured concentration? These questions were investigated in the Peutz wind tunnel. By using a tracer gas for the wind tunnel experiments, concentration coefficients have been calculated for various settings. The study shows that using high-velocity outlets is an efficient way to keep concentrations as low as possible. The only exception is for relative wind directions from the bow. In this last case using a manhole as ventilation outlet leads to lower concentrations. With increasing wind speeds the building downwash effect resulted in higher concentration coefficients near the main deck. This study confirms our on-board measurements and suggests the lowering of the ventilation inlet of the accommodation, so that the high-velocity outlet can be used safely at all times. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000388260200015 | Publication Date | 2016-05-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0948-4280 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 0.838 | Times cited | 2 | Open Access | |
| Notes | The authors would like to thank Peutz bv. at Molenhoek, the Netherlands, for providing the wind tunnel facilities and their assistance during the various stages of this research. | Approved |
Most recent IF: 0.838 | ||
| Call Number | EMAT @ emat @ c:irua:138728 | Serial | 4326 | ||
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| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Coupling of orientational and translational modes in solid C60 and C70 | Type | A1 Journal article | ||
| Year | 1999 | Publication | Phase transitions | Abbreviated Journal | Phase Transit |
| Volume | 67 | Issue | Pages | 789 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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| Publisher | Place of Publication | New York | Editor | ||
| Language | Wos | 000079806300017 | Publication Date | 2007-07-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0141-1594;1029-0338; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.06 | Times cited | 2 | Open Access | |
| Notes | Approved |
Most recent IF: 1.06; 1999 IF: 0.622 | |||
| Call Number | UA @ lucian @ c:irua:27830 | Serial | 537 | ||
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| Author | Matthai, C.C.; Lamoen, D.; March, N.H. | ||||
| Title | Melting temperatures and possible precursor plastic phases of CCl4and GeI4as a function of pressure | Type | A1 Journal article | ||
| Year | 2016 | Publication | Physics and chemistry of liquids | Abbreviated Journal | Phys Chem Liq |
| Volume | 54 | Issue | 54 | Pages | 130-134 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The motivation for the present study is to be found in the recent experiments of Fuchizaki and Hamaya on GeI4. They observed a rapid increase in the melting temperature Tm in going from atmospheric pressure to p ~ 2.6 GPa. Tm was found to be largely independent of pressure above this value. In this paper, heuristic arguments are presented to support the idea that until some critical pressure, a crystalline phase of SnI4, CCl4 and GeI4 molecular solids melts into a low density liquid. However, at this critical pressure, a phase boundary intersects Tm(p), separating a low density liquid phase from a high density liquid. The new phase boundary is between the crystal and an amorphous molecular solid with increasing polymerisation as the pressure is increased. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000365724100012 | Publication Date | 2015-07-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.145 | Times cited | Open Access | ||
| Notes | NHM wishes to thank Professors D. Lamoen and C. Van Alsenoy for making possible the continuing affiliation of | Approved |
Most recent IF: 1.145 | ||
| Call Number | c:irua:130190 | Serial | 4029 | ||
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| Author | Lamoen, D.; March, N.H. | ||||
| Title | Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface | Type | A1 Journal article | ||
| Year | 2000 | Publication | Physics And Chemistry Of Liquids | Abbreviated Journal | Phys Chem Liq |
| Volume | 38 | Issue | Pages | 495-504 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000087986300011 | Publication Date | 2007-07-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.145 | Times cited | 1 | Open Access | |
| Notes | Approved |
Most recent IF: 1.145; 2000 IF: 0.267 | |||
| Call Number | UA @ lucian @ c:irua:27831 | Serial | 1362 | ||
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| Author | Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D. | ||||
| Title | Some properties of a model liquid of C60 buckyballs | Type | A1 Journal article | ||
| Year | 2002 | Publication | Physics And Chemistry Of Liquids | Abbreviated Journal | Phys Chem Liq |
| Volume | 40 | Issue | Pages | 457 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000178012900008 | Publication Date | 2004-04-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.145 | Times cited | 4 | Open Access | |
| Notes | Approved |
Most recent IF: 1.145; 2002 IF: 0.533 | |||
| Call Number | UA @ lucian @ c:irua:41407 | Serial | 3055 | ||
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| Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
| Title | Relativistic virial relations for both homogeneous and spatially varying electron liquids | Type | A1 Journal article | ||
| Year | 2004 | Publication | Physics And Chemistry Of Liquids | Abbreviated Journal | Phys Chem Liq |
| Volume | 42 | Issue | Pages | 423-431 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000222750800010 | Publication Date | 2004-07-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | 1.145 | Times cited | Open Access | ||
| Notes | Approved |
Most recent IF: 1.145; 2004 IF: 0.478 | |||
| Call Number | UA @ lucian @ c:irua:47379 | Serial | 2862 | ||
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| Author | Matthai, C.C.; March, N.H.; Lamoen, D. | ||||
| Title | Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge | Type | A1 Journal article | ||
| Year | 2009 | Publication | Physics and chemistry of liquids | Abbreviated Journal | Phys Chem Liq |
| Volume | 47 | Issue | 6 | Pages | 607-613 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000273047400003 | Publication Date | 2009-11-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9104;1029-0451; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.145 | Times cited | 1 | Open Access | |
| Notes | BoF | Approved |
Most recent IF: 1.145; 2009 IF: 0.580 | ||
| Call Number | UA @ lucian @ c:irua:80653 | Serial | 3376 | ||
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| Author | Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S. | ||||
| Title | ALN nanoparticles XANES analysis: local atomic and electronic structure | Type | A1 Journal article | ||
| Year | 2007 | Publication | Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment | Abbreviated Journal | Nucl Instrum Meth A |
| Volume | 575 | Issue | 1/2 | Pages | 85-87 |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
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| Publisher | Elsevier | Place of Publication | Amsterdam | Editor | |
| Language | Wos | 000247146600021 | Publication Date | 2007-01-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0168-9002; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.362 | Times cited | 3 | Open Access | |
| Notes | Approved |
Most recent IF: 1.362; 2007 IF: 1.114 | |||
| Call Number | UA @ lucian @ c:irua:64755 | Serial | 89 | ||
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| Author | Govaerts, K.; Partoens, B.; Lamoen, D. | ||||
| Title | Extended homologous series of Sn–O layered systems: A first-principles study | Type | A1 Journal article | ||
| Year | 2016 | Publication | Solid state communications | Abbreviated Journal | Solid State Commun |
| Volume | 243 | Issue | 243 | Pages | 36-43 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated. | ||||
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| Language | Wos | 000381544200007 | Publication Date | 2016-06-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.554 | Times cited | 10 | Open Access | |
| Notes | We gratefully acknowledge financial support from a GOA fund of the University of Antwerp. K.G. thanks the University of Antwerp for a PhD fellowship. 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. | Approved |
Most recent IF: 1.554 | ||
| Call Number | c:irua:134037 | Serial | 4085 | ||
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| Author | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
| Title | First-principles study of defects at Σ3 grain boundaries in CuGaSe2 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Solid State Communications | Abbreviated Journal | Solid State Commun |
| Volume | Issue | Pages | 114263 | ||
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) | ||||
| Abstract | We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors. | ||||
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| Language | Wos | 000652668500013 | Publication Date | 2021-03-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.554 | Times cited | 1 | Open Access | OpenAccess |
| Notes | Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium 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: 1.554 | ||
| Call Number | EMAT @ emat @c:irua:176544 | Serial | 6703 | ||
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| 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. | ||||
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| 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 | ||
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| Author | Lamoen, D.; March, N.H. | ||||
| Title | Orientational disorder in some molecular solids in relation to the boson peak in glasses | Type | A1 Journal article | ||
| Year | 2009 | Publication | Physics letters : A | Abbreviated Journal | Phys Lett A |
| Volume | 373 | Issue | 7 | Pages | 799-800 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Orientational disorder in some molecular solids is discussed in relation to the emphasis placed on transverse vibrational modes in glasses as the origin of the observed boson peak in two very recent contributions in Nature Materials. In particular, facts are here presented for (i) CH4, (ii) C60 and (iii) ethanol in their solid phases for (a) specific heat and (b) neutron scattering. The results for ethanol in particular do not fit in with the interpretation of the boson peak in terms of transverse acoustic phonons in disordered systems. Glasses will therefore have to be separated into at least two classes where the physical interpretation of the boson peak is concerned. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000263515500020 | Publication Date | 2009-01-09 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0375-9601; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.772 | Times cited | 3 | Open Access | |
| Notes | Bof | Approved |
Most recent IF: 1.772; 2009 IF: 2.009 | ||
| Call Number | UA @ lucian @ c:irua:72917 | Serial | 2516 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | First-principles characterization of amorphous carbon nitride systems: structural and electronic properties | Type | A1 Journal article | ||
| Year | 2006 | Publication | Physica status solidi: A: applied research | Abbreviated Journal | Phys Status Solidi A |
| Volume | 203 | Issue | 12 | Pages | 3191-3197 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | 000240967400032 | Publication Date | 2006-09-11 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1862-6300;1862-6319; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.775 | Times cited | 3 | Open Access | |
| Notes | Approved |
Most recent IF: 1.775; 2006 IF: NA | |||
| Call Number | UA @ lucian @ c:irua:61003 | Serial | 1205 | ||
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| Author | Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G. | ||||
| Title | Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physica status solidi : A : applications and materials science | Abbreviated Journal | Phys Status Solidi A |
| Volume | 210 | Issue | 10 | Pages | 1976-1984 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000329299700025 | Publication Date | 2013-10-18 | |
| 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 | 37 | Open Access | |
| Notes | 262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES | Approved |
Most recent IF: 1.775; 2013 IF: 1.525 | ||
| Call Number | UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821 | Serial | 41 | ||
| Permanent link to this record | |||||
| Author | Willhammar, T.; Sentosun, K.; Mourdikoudis, S.; Goris, B.; Kurttepeli, M.; Bercx, M.; Lamoen, D.; Partoens, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Liz-Marzán, L.M.; Bals, S.; Van Tendeloo, G. | ||||
| Title | Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared | Type | A1 Journal article | ||
| Year | 2017 | Publication | Nature communications | Abbreviated Journal | Nat Commun |
| Volume | 8 | Issue | 8 | Pages | 14925 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Copper chalcogenides find applications in different domains including photonics, photothermal therapy and photovoltaics. CuTe nanocrystals have been proposed as an alternative to noble metal particles for plasmonics. Although it is known that deviations from stoichiometry are a prerequisite for plasmonic activity in the near-infrared, an accurate description of the material and its (optical) properties is hindered by an insufficient understanding of the atomic structure and the influence of defects, especially for materials in their nanocrystalline form. We demonstrate that the structure of Cu1.5±xTe nanocrystals canbe determined using electron diffraction tomography. Real-space high-resolution electron tomography directly reveals the three-dimensional distribution of vacancies in the structure. Through first-principles density functional theory, we furthermore demonstrate that the influence of these vacancies on the optical properties of the nanocrystals is determined. Since our methodology is applicable to a variety of crystalline nanostructured materials, it is expected to provide unique insights concerning structure–property correlations. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000397799700001 | Publication Date | 2017-03-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2041-1723 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 12.124 | Times cited | 37 | Open Access | OpenAccess |
| Notes | The work was financially supported by the European Research Council through an ERC Starting Grant (#335078-COLOURATOMS). T.W. acknowledges the Swedish Research Council for an international postdoc grant. We acknowledge financial support of FWO-Vlaanderen through project G.0216.14N, G.0369.15N and a postdoctoral research grant to B.G. 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. The work was further supported by the Spanish MINECO (MAT2013-45168-R). S.M. thanks the Action ooSupporting Postdoctoral Researchers44 of the Operational Program ‘Education and Lifelong Learning’ (Action’s Beneficiary: General Secretariat for Research and Technology of Greece), which was co-financed by the European Social Fund (ESF) and the Greek State. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); ECAS_Sara | Approved |
Most recent IF: 12.124 | ||
| Call Number | EMAT @ emat @ c:irua:142203UA @ admin @ c:irua:142203 | Serial | 4538 | ||
| 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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| Address | |||||
| Corporate Author | Thesis | ||||
| 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 | ||
| Permanent link to this record | |||||
| 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 | ||||
| Corporate Author | Thesis | ||||
| 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. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| 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 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
| Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 132 | Issue | Pages | 172-181 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
| Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved |
Most recent IF: 2.059 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. | ||||
| Title | A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 74 | Issue | 1 | Pages | 45-50 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000311062500009 | Publication Date | 2012-08-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 36 | Open Access | |
| Notes | Fwo; Bof-Nio | Approved |
Most recent IF: 2.059; 2013 IF: 1.594 | ||
| Call Number | UA @ lucian @ c:irua:101782 | Serial | 3004 | ||
| Permanent link to this record | |||||
| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 120 | Issue | 120 | Pages | 085707 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage curve, the SLME is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency compared with the materials currently used as absorber layer. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000383913400074 | Publication Date | 2016-08-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 29 | Open Access | |
| Notes | We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. 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), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. | Approved |
Most recent IF: 2.068 | ||
| Call Number | c:irua:135089 | Serial | 4113 | ||
| Permanent link to this record | |||||
| Author | Zhang, M.-L.; March, N.H.; Peeters, A.; van Alsenoy, C.; Howard, I.; Lamoen, D.; Leys, F. | ||||
| Title | Loss rate of a plasticizer in a nylon matrix calculated using macroscopic reaction-diffusion kinetics | Type | A1 Journal article | ||
| Year | 2003 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 93 | Issue | Pages | 1525-1532 | |
| 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 | 000180630200031 | Publication Date | 2003-02-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | 2.068 | Times cited | Open Access | ||
| Notes | Approved |
Most recent IF: 2.068; 2003 IF: 2.171 | |||
| Call Number | UA @ lucian @ c:irua:41405 | Serial | 1844 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Bond length variation in Ga1-xInxAs crystals from the Tersoff potential | Type | A1 Journal article | ||
| Year | 2007 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 101 | Issue | 12 | Pages | 123508,1-4 |
| 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 | 000247625700034 | Publication Date | 2007-06-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 19 | Open Access | |
| Notes | Approved |
Most recent IF: 2.068; 2007 IF: 2.171 | |||
| Call Number | UA @ lucian @ c:irua:67460 | Serial | 247 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga1-xInxAs/GaAs quantum wells | Type | A1 Journal article | ||
| Year | 2009 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 105 | Issue | 8 | Pages | 084310,1-084310,8 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The modified atomic scattering amplitudes (MASAs) of mixed Ga<sub>1-x</sub>In<sub>x</sub>As, GaAs<sub>1-x</sub>N<sub>x</sub>, and InAs<sub>1-x</sub>N<sub>x</sub> are calculated using the density functional theory approach and the results are compared with those of the binary counterparts. The MASAs of N, Ga, As, and In for various scattering vectors in various chemical environments and in the zinc-blende structure are compared with the frequently used Doyle and Turner values. Deviation from the Doyle and Turner results is found for small scattering vectors (s<0.3 Å<sup>-1</sup>) and for these scattering vectors the MASAs are found to be sensitive to the orientation of the scattering vector and on the chemical environment. The chemical environment sensitive MASAs are used within zero pressure classical Metropolis Monte Carlo, finite temperature calculations to investigate the effect of well size on the electron 002 and 220 structure factors (SFs). The implications of the use of the 002 (200) spot for the quantification of nanostructured Ga<sub>1-x</sub>In<sub>x</sub>As systems are examined while the 220 SF across the well is evaluated and is found to be very sensitive to the in-plane static displacements. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000268064700149 | Publication Date | 2009-04-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.068 | Times cited | Open Access | ||
| Notes | Fwo G.0425.05; Esteem 026019 | Approved |
Most recent IF: 2.068; 2009 IF: 2.072 | ||
| Call Number | UA @ lucian @ c:irua:78282 | Serial | 2160 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | Hydrogen impurities and native defects in CdO | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 110 | Issue | 6 | Pages | 063521,1-063521,7 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We have used first-principles calculations based on density functional theory to study point defects in CdO within the local density approximation and beyond (LDA+U). Hydrogen interstitials and oxygen vacancies are found to act as shallow donors and can be interpreted as the cause of conductivity in CdO. Hydrogen can also occupy an oxygen vacancy in its substitutional form and also acts as a shallow donor. Similar to what was found for ZnO and MgO, hydrogen creates a multicenter bond with its six oxygen neighbors in CdO. The charge neutrality level for native defects and hydrogen impurities has been calculated. It is shown that in the case of native defects, it is not uniquely defined. Indeed, this level depends highly on the chemical potentials of the species and one can obtain different values for different end states in the experiment. Therefore, a comparison with experiment can only be made if the chemical potentials of the species in the experiment are well defined. However, for the hydrogen interstitial defect, since this level is independent of the chemical potential of hydrogen, one can obtain a unique value for the charge neutrality level. We find that the Fermi level stabilizes at 0.43 eV above the conduction band minimum in the case of the hydrogen interstitial defect, which is in good agreement with the experimentally reported value of 0.4 eV. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000295619300041 | Publication Date | 2011-09-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 13 | Open Access | |
| Notes | ; The authors gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project, the FWO-Vlaanderen through Project G.0191.08 and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; | Approved |
Most recent IF: 2.068; 2011 IF: 2.168 | ||
| Call Number | UA @ lucian @ c:irua:93613 | Serial | 1533 | ||
| Permanent link to this record | |||||
| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Ab initio study of shallow acceptors in bixbyite V2O3 | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 117 | Issue | 117 | Pages | 015703 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000347958600067 | Publication Date | 2015-01-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 3 | Open Access | |
| Notes | FWO G015013; Hercules | Approved |
Most recent IF: 2.068; 2015 IF: 2.183 | ||
| Call Number | c:irua:122728 | Serial | 35 | ||
| Permanent link to this record | |||||