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| 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. | ||||
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| 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 | ||
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| Author | Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. | ||||
| Title | Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Nuclear Materials | Abbreviated Journal | J Nucl Mater |
| Volume | 541 | Issue | Pages | 152403 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000575165800006 | Publication Date | 2020-08-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3115 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.1 | Times cited | Open Access | OpenAccess | |
| Notes | This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. | Approved | Most recent IF: 3.1; 2020 IF: 2.048 | ||
| Call Number | EMAT @ emat @c:irua:172464 | Serial | 6402 | ||
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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 | 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. | ||||
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| 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 | ||
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| Author | Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO | Type | A1 Journal article | ||
| Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 86 | Issue | 16 | Pages | 165207 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000310131300008 | Publication Date | 2012-10-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 7 | Open Access | |
| Notes | Iwt; Fwo; Bof-Noi | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
| Call Number | UA @ lucian @ c:irua:101780 | Serial | 202 | ||
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| 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. | ||||
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| 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 | ||
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| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Size effects and strain state of Ga1-xInxAs/GaAs multiple quantum wells: Monte Carlo study | Type | A1 Journal article | ||
| Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 78 | Issue | 16 | Pages | 165326,1-165326,7 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter. | ||||
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| Publisher | Place of Publication | Lancaster, Pa | Editor | ||
| Language | Wos | 000260574500084 | Publication Date | 2008-10-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access | |
| Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
| Call Number | UA @ lucian @ c:irua:72920 | Serial | 3036 | ||
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| Author | Titantah, J.T.; Lamoen, D. | ||||
| Title | The effect of temperature on the structural, electronic and optical properties of sp3-rich amorphous carbon | Type | A1 Journal article | ||
| Year | 2008 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 20 | Issue | 3 | Pages | 035216,1-6 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of similar to 80% sp(3)-bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of the sp(3) fraction is evidenced above a temperature of about 600 degrees C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp(2)-bonded C sites arrange themselves so as to enhance the conjugation of the p electrons. The Tauc optical band gap deduced from the calculated dielectric function shows major changes beyond this temperature in accordance with experimental results. Energy-loss near-edge structure and band gap calculations additionally reveal a massive destabilization of the of sp(3) bonding phase in favour of sp(2) bonding at a temperature of about 1300 degrees C which agrees very well with the reported value of 1100 degrees C. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000252922900026 | Publication Date | 2007-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 2.649; 2008 IF: 1.900 | |||
| Call Number | UA @ lucian @ c:irua:67461 | Serial | 840 | ||
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| Author | Claes, J.; Partoens, B.; Lamoen, D. | ||||
| Title | Decoupled DFT-1/2 method for defect excitation energies | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Physical Review B | Abbreviated Journal | Phys. Rev. B |
| Volume | 108 | Issue | 12 | Pages | 125306 |
| Keywords | A1 Journal Article; Condensed Matter Theory (CMT) ; | ||||
| Abstract |
The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects. | ||||
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| Language | Wos | 001089302800003 | Publication Date | 2023-09-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from 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 (Economie, Wetenschap & Innovatie). | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:201287 | Serial | 8976 | ||
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| Author | da Pieve, F.; Hogan, C.; Lamoen, D.; Verbeeck, J.; Vanmeert, F.; Radepont, M.; Cotte, M.; Janssens, K.; Gonze, X.; Van Tendeloo, G. | ||||
| Title | Casting light on the darkening of colors in historical paintings | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical review letters | Abbreviated Journal | Phys Rev Lett |
| Volume | 111 | Issue | 20 | Pages | 208302-208305 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract |
The degradation of colors in historical paintings affects our cultural heritage in both museums and archeological sites. Despite intensive experimental studies, the origin of darkening of one of the most ancient pigments known to humankind, vermilion (α-HgS), remains unexplained. Here, by combining many-body theoretical spectroscopy and high-resolution microscopic x-ray diffraction, we clarify the composition of the damaged paint work and demonstrate possible physicochemical processes, induced by illumination and exposure to humidity and air, that cause photoactivation of the original pigment and the degradation of the secondary minerals. The results suggest a new path for the darkening process which was never considered by previous studies and prompt a critical examination of their findings. | ||||
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| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000327244500003 | Publication Date | 2013-11-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0031-9007;1079-7114; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.462 | Times cited | 30 | Open Access | |
| Notes | Vortex; ERC FP7; COUNTATOMS; ECASJO_; | Approved | Most recent IF: 8.462; 2013 IF: 7.728 | ||
| Call Number | UA @ lucian @ c:irua:111396UA @ admin @ c:irua:111396 | Serial | 287 | ||
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| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Crystal field and molecular structure of solid C60 | Type | A1 Journal article | ||
| Year | 1993 | Publication | Zeitschrift für Physik : B : condensed matter | Abbreviated Journal | |
| Volume | 92 | Issue | Pages | 323-330 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract |
The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated. | ||||
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| Publisher | Place of Publication | Berlin | Editor | ||
| Language | Wos | A1993MC88000005 | Publication Date | 2005-03-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0722-3277;1434-6036; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 25 | Open Access | ||
| Notes | Approved | PHYSICS, CONDENSED MATTER 11/54 Q1 # | |||
| Call Number | UA @ lucian @ c:irua:5777 | Serial | 553 | ||
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| 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. | ||||
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| 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 | ||
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| Author | Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. | ||||
| Title | Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells | Type | A1 Journal article | ||
| Year | 2010 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 209 | Issue | 1 | Pages | 012040,1-012040,6 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells. | ||||
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| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000283739100040 | Publication Date | 2010-02-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6596; | 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:85760 | Serial | 28 | ||
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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 | 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 | 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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| 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 | Saniz, R.; Baldinozzi, G.; Arts, I.; Lamoen, D.; Leinders, G.; Verwerft, M. | ||||
| Title | Charge order, frustration relief, and spin-orbit coupling in U3O8 | Type | A1 Journal article | ||
| Year | 2023 | Publication | Physical review materials | Abbreviated Journal | |
| Volume | 7 | Issue | 5 | Pages | 054410 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
Research efforts on the description of the low-temperature magnetic order and electronic properties of U3O8 have been inconclusive so far. Reinterpreting neutron scattering results, we use group representation theory to show that the ground state presents collinear out-of-plane magnetic moments, with antiferromagnetic coupling both in-layer and between layers. Charge order relieves the initial geometric frustration, generating a slightly distorted honeycomb sublattice with Néel-type order. The precise knowledge of the characteristics of this magnetic ground state is then used to explain the fine features of the band gap. In this system, spin-orbit coupling (SOC) is of critical importance, as it strongly affects the electronic structure, narrowing the gap by ∼38%, compared to calculations neglecting SOC. The predicted electronic structure actually explains the salient features of recent optical absorption measurements, further demonstrating the excellent agreement between the calculated ground state properties and experiment. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001041429800007 | Publication Date | 2023-05-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2475-9953 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.4 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD Spent Fuel CORrosion MODeling).Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Universiteit Antwerpen; Vlaamse regering; | Approved | Most recent IF: 3.4; 2023 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:197043 | Serial | 8796 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B. | ||||
| Title | Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator | Type | P1 Proceeding | ||
| Year | 2014 | Publication | Journal of physics : conference series | Abbreviated Journal | |
| Volume | 505 | Issue | Pages | 012002 | |
| Keywords | P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Bristol | Editor | ||
| Language | Wos | 000338216500002 | Publication Date | 2014-04-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1742-6588;1742-6596; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 2 | Open Access | ||
| Notes | ; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ lucian @ c:irua:118264 | Serial | 46 | ||
| Permanent link to this record | |||||
| Author | Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
| Title | The role of the VZn-NO-H complex in the p-type conductivity in ZnO | Type | A1 Journal article | ||
| Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
| Volume | 17 | Issue | 17 | Pages | 5485-5489 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Cambridge | Editor | ||
| Language | Wos | 000349616400080 | Publication Date | 2015-01-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.123 | Times cited | 20 | Open Access | |
| Notes | FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
| Call Number | c:irua:123218 | Serial | 3592 | ||
| Permanent link to this record | |||||
| Author | 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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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000263515500020 | Publication Date | 2009-01-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| 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 | ||
| Permanent link to this record | |||||
| Author | Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. | ||||
| Title | First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes | Type | A1 Journal article | ||
| Year | 2019 | Publication | MRS advances | Abbreviated Journal | MRS Adv. |
| Volume | 4 | Issue | 14 | Pages | 813-820 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000466846700004 | Publication Date | 2019-02-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2059-8521 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 3 | Open Access | Not_Open_Access: Available from 22.02.2020 | |
| Notes | We acknowledge the financial support of FWO-Vlaanderen through project 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: NA | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:160121 | Serial | 5179 | ||
| Permanent link to this record | |||||
| Author | Paulus, A.; Hendrickx, M.; Bercx, M.; Karakulina, O.M.; Kirsanova, M.A.; Lamoen, D.; Hadermann, J.; Abakumov, A.M.; Van Bael, M.K.; Hardy, A. | ||||
| Title | An in-depth study of Sn substitution in Li-rich/Mn-rich NMC as a cathode material for Li-ion batteries | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal of the Chemical Society : Dalton transactions | Abbreviated Journal | |
| Volume | 49 | Issue | 30 | Pages | 10486-10497 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
Layered Li-rich/Mn-rich NMC (LMR-NMC) is characterized by high initial specific capacities of more than 250 mA h g(-1), lower cost due to a lower Co content and higher thermal stability than LiCoO2. However, its commercialisation is currently still hampered by significant voltage fade, which is caused by irreversible transition metal ion migration to emptied Li positionsviatetrahedral interstices upon electrochemical cycling. This structural change is strongly correlated with anionic redox chemistry of the oxygen sublattice and has a detrimental effect on electrochemical performance. In a fully charged state, up to 4.8 Vvs.Li/Li+, Mn4+ is prone to migrate to the Li layer. The replacement of Mn4+ for an isovalent cation such as Sn4+ which does not tend to adopt tetrahedral coordination and shows a higher metal-oxygen bond strength is considered to be a viable strategy to stabilize the layered structure upon extended electrochemical cycling, hereby decreasing voltage fade. The influence of Sn4+ on the voltage fade in partially charged LMR-NMC is not yet reported in the literature, and therefore, we have investigated the structure and the corresponding electrochemical properties of LMR-NMC with different Sn concentrations. We determined the substitution limit of Sn4+ in Li1.2Ni0.13Co0.13Mn0.54-xSnxO2 by powder X-ray diffraction and transmission electron microscopy to be x approximate to 0.045. The limited solubility of Sn is subsequently confirmed by density functional theory calculations. Voltage fade for x= 0 andx= 0.027 has been comparatively assessed within the 3.00 V-4.55 V (vs.Li/Li+) potential window, from which it is concluded that replacing Mn4+ by Sn4+ cannot be considered as a viable strategy to inhibit voltage fade within this window, at least with the given restricted doping level. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000555330900018 | Publication Date | 2020-07-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0300-9246; 1477-9226; 1472-7773 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4 | Times cited | Open Access | OpenAccess | |
| Notes | ; The authors acknowledge Research Foundation Flanders (FWO) project number G040116N for funding. The authors are grateful to Dr Ken Elen and Greet Cuyvers (imo-imomec, UHasselt and imec) for respectively preliminary PXRD measurements and performing ICP-AES on the monometal precursors. Dr Dmitry Rupasov (Skolkovo Institute of Science and Technology) is acknowledged for performing TGA measurements on the metal sulfate precursors. 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: 4; 2020 IF: 4.029 | ||
| Call Number | UA @ admin @ c:irua:171149 | Serial | 6450 | ||
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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 | Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | van der Waals bonding and the quasiparticle band structure of SnO from first principles | Type | A1 Journal article | ||
| Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 87 | Issue | 23 | Pages | 235210-235217 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000321061000003 | Publication Date | 2013-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 50 | Open Access | |
| Notes | IWT; FWO; Hercules | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
| Call Number | UA @ lucian @ c:irua:109596 | Serial | 3835 | ||
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| Author | Nikolaev, A.V.; Lamoen, D.; Partoens, B. | ||||
| Title | Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions | Type | A1 Journal article | ||
| Year | 2016 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 145 | Issue | 145 | Pages | 014101 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000379584700003 | Publication Date | 2016-07-05 | |
| 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 | 2.965 | Times cited | 11 | Open Access | |
| Notes | A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. | Approved | Most recent IF: 2.965 | ||
| Call Number | c:irua:134290 | Serial | 4099 | ||
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| Author | Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. | ||||
| Title | Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study | Type | A1 Journal article | ||
| Year | 2014 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 89 | Issue | 5 | Pages | 054106-54109 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000332420900001 | Publication Date | 2014-03-05 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access | |
| Notes | Fwo; Hercules | Approved | Most recent IF: 3.836; 2014 IF: 3.736 | ||
| Call Number | UA @ lucian @ c:irua:114910 | Serial | 1487 | ||
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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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| Language | Wos | 000388260200015 | Publication Date | 2016-05-21 | |
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| 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 | 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 | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Easily doped p-type, low hole effective mass, transparent oxides | Type | A1 Journal article | ||
| Year | 2016 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
| Volume | 6 | Issue | 6 | Pages | 20446 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract |
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe. | ||||
| Address | EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium | ||||
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| Language | English | Wos | 000369568900001 | Publication Date | 2016-02-08 |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.259 | Times cited | 55 | Open Access | |
| Notes | We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of 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), both funded by the Hercules Foundation and the Flemish Government–department EWI. | Approved | Most recent IF: 4.259 | ||
| Call Number | c:irua:131611 | Serial | 4036 | ||
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| Author | Verbeeck, J.; Bals, S.; Lamoen, D.; Luysberg, M.; Huijben, M.; Rijnders, G.; Brinkman, A.; Hilgenkamp, H.; Blank, D.H.A.; Van Tendeloo, G. | ||||
| Title | Electronic reconstruction at n-type SrTiO3/LaAlO3 interfaces | Type | A1 Journal article | ||
| Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
| Volume | 81 | Issue | 8 | Pages | 085113,1-085113,6 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract |
Electron-energy-loss spectroscopy (EELS) is used to investigate single layers of LaAlO3 grown on SrTiO3 having an n-type interface as well as multilayers of LaAlO3 and SrTiO3 in which both n- and p-type interfaces occur. Only minor changes in Ti valence at the n-type interface are observed. This finding seems to contradict earlier experiments for other SrTiO3/LaAlO3 systems where large deviations in Ti valency were assumed to be responsible for the conductivity of these interfaces. Ab initio calculations have been carried out in order to interpret our EELS results. Using the concept of Bader charges, it is demonstrated that the so-called polar discontinuity is mainly resolved by lattice distortions and to a far lesser extent by changes in valency for both single layer and multilayer geometries. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000275053300040 | Publication Date | 2010-02-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 25 | Open Access | |
| Notes | Esteem 026019; Fwo | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
| Call Number | UA @ lucian @ c:irua:81768UA @ admin @ c:irua:81768 | Serial | 1005 | ||
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