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Records |
Links |
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Author |
Partoens, B.; Schweigert, V.A.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Classical double-layer atoms: artificial molecules |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
79 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
3990-3993 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
A1997YF78600048 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
49 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.462; 1997 IF: 6.140 |
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Call Number |
UA @ lucian @ c:irua:19280 |
Serial |
364 |
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Permanent link to this record |
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Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Exciton states in cylindrical nanowires |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
18 |
Issue |
16 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
3951-3966 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000237749000013 |
Publication Date |
2006-04-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
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Call Number |
UA @ lucian @ c:irua:59473 |
Serial |
1118 |
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Permanent link to this record |
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Author |
Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V |
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Title |
Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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Volume |
20 |
Issue |
5 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
3808-3818 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000535255300114 |
Publication Date |
2020-04-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:170264 |
Serial |
6507 |
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Permanent link to this record |
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Author |
Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K. |
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Title |
Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
89 |
Issue |
89 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
3326-3334 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000397478300015 |
Publication Date |
2017-02-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
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ISSN |
0003-2700 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
6.32 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; |
Approved |
Most recent IF: 6.32 |
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Call Number |
UA @ lucian @ c:irua:140886 |
Serial |
4451 |
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Permanent link to this record |
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Author |
Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C. |
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Title |
Adsorption and desorption in confined geometries : a discrete hopping model |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The European physical journal. Special topics |
Abbreviated Journal |
Eur Phys J-Spec Top |
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Volume |
223 |
Issue |
14 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
3243-3256 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at different rates, and are strongly influenced by the concentration-dependent transport diffusion. Analytical solutions for the transport and self-diffusion are given for systems of length 1 and 2 and for a zero-range process. In the last situation the self- and transport diffusion can be calculated analytically for any length. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000346416400015 |
Publication Date |
2014-12-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
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ISSN |
1951-6355;1951-6401; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
1.862 |
Times cited |
4 |
Open Access |
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government – department EWI. ; |
Approved |
Most recent IF: 1.862; 2014 IF: 1.399 |
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Call Number |
UA @ lucian @ c:irua:122779 |
Serial |
61 |
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Permanent link to this record |
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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. |
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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 |
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Year |
2020 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
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Volume |
32 |
Issue |
7 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2863-2873 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000526394000016 |
Publication Date |
2020-04-14 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0897-4756 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.6 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
Universiteit Antwerpen; Belgian Federal Science Policy Office; |
Approved |
Most recent IF: 8.6; 2020 IF: 9.466 |
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Call Number |
EMAT @ emat @c:irua:168819 |
Serial |
6363 |
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Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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Title |
Formation and segregation energies of B and P doped and BP codoped silicon nanowires |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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Volume |
6 |
Issue |
12 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2781-2784 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington |
Editor |
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Language |
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Wos |
000242786500026 |
Publication Date |
2006-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
12.712 |
Times cited |
94 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 12.712; 2006 IF: 9.960 |
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Call Number |
UA @ lucian @ c:irua:62381 |
Serial |
1248 |
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Permanent link to this record |
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Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2588-2596 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000329926700040 |
Publication Date |
2013-12-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
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Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
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Permanent link to this record |
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Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
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Title |
Excitons and trions in cylindrical nanowires with dielectric mismatch |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
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Volume |
5 |
Issue |
7 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2416-2419 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
|
Wos |
000257507200009 |
Publication Date |
2008-02-20 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1862-6351; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
3 |
Open Access |
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Notes |
|
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:69641 |
Serial |
1127 |
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Permanent link to this record |
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Author |
Vos, W.; de Backer, J.; Devolder, A.; Vanderveken, O.; Verhulst, S.; Salgado, R.; Germonpré, P.; Partoens, B.; Wuyts, F.; Parizel, P.; de Backer, W. |
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Title |
Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal of biomechanics |
Abbreviated Journal |
J Biomech |
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Volume |
40 |
Issue |
10 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2207-2213 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000248468000011 |
Publication Date |
2006-12-19 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
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ISSN |
0021-9290; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.664 |
Times cited |
86 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.664; 2007 IF: 2.897 |
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Call Number |
UA @ lucian @ c:irua:62425 |
Serial |
523 |
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Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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Title |
First-principles study of doped Si and Ge nanowires |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
40 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2169-2171 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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|
|
Address |
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
Language |
|
Wos |
000255717400123 |
Publication Date |
2007-12-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.221 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
|
Call Number |
UA @ lucian @ c:irua:69134 |
Serial |
1217 |
|
Permanent link to this record |
|
|
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|
Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
The effect of the dielectric mismatch on excitons and trions in freestanding nanowires |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
|
Volume |
40 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2166-2168 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
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|
Language |
|
Wos |
000255717400122 |
Publication Date |
2007-12-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.221 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
|
Call Number |
UA @ lucian @ c:irua:69155 |
Serial |
846 |
|
Permanent link to this record |
|
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|
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
![find record details (via OpenURL) openurl](img/xref.gif)
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|
Title |
Accurate pseudopotential description of the GW bandstructure of ZnO |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
|
|
Volume |
182 |
Issue |
9 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
2029-2031 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000292675100062 |
Publication Date |
2011-02-17 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0010-4655; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.936 |
Times cited |
18 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
|
|
Call Number |
UA @ lucian @ c:irua:90761 |
Serial |
51 |
|
Permanent link to this record |
|
|
|
|
Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
19 |
Issue |
19 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
1945-1952 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Address |
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|
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Corporate Author |
|
Thesis |
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|
Publisher |
|
Place of Publication |
|
Editor |
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|
|
Language |
|
Wos |
000394426400027 |
Publication Date |
2016-12-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
19 |
Open Access |
OpenAccess |
|
|
Notes |
We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. |
Approved |
Most recent IF: 4.123 |
|
|
Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
|
Permanent link to this record |
|
|
|
|
Author |
Payette, C.; Austing, D.G.; Yu, G.; Gupta, J.A.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Two-level anti-crossings high up in the single-particle energy spectrum of a quantum dot |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
|
Volume |
40 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
1807-1810 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000255717400010 |
Publication Date |
2007-09-22 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.221 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
|
Call Number |
UA @ lucian @ c:irua:69132 |
Serial |
3783 |
|
Permanent link to this record |
|
|
|
|
Author |
Gonzalez, A.; Partoens, B.; Matulis, A.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Ground-state energy of confined bosons in two dimensions |
Type |
A1 Journal article |
|
Year |
1999 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
59 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
1653-1656 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
|
Language |
|
Wos |
000078291000027 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 1999 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:24159 |
Serial |
1387 |
|
Permanent link to this record |
|
|
|
|
Author |
Partoens, B.; Matulis, A.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
The two electron artificial molecule |
Type |
A1 Journal article |
|
Year |
1999 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
59 |
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
1617-1620 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
|
Language |
|
Wos |
000078291000018 |
Publication Date |
2002-07-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
34 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 1999 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:24160 |
Serial |
3779 |
|
Permanent link to this record |
|
|
|
|
Author |
Vansweevelt, R.; Mortet, V.; D' Haen, J.; Ruttens, bart; van Haesendonck, C.; Partoens, B.; Peeters, F.M.; Wagner, P. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Study on the giant positive magnetoresistance and Hall effect in ultrathin graphite flakes |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
|
|
Volume |
208 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
1252-1258 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
In this paper, we report on the electronic transport properties of mesoscopic, ultrathin graphite flakes with a thickness corresponding to a stack of 150 graphene layers. The graphite flakes show an unexpectedly strong positive magnetoresistance (PMR) already at room temperature, which scales in good approximation with the square of the magnetic field. Furthermore, we show that the resistivity is unaffected by magnetic fields oriented in plane with the graphene layers. Hall effect measurements indicate that the charge carriers are p-type and their concentration increases with increasing temperature while the mobility is decreasing. The Hall voltage is non-linear in higher magnetic fields. Possible origins of the observed effects are discussed. Ball and stick model of the two topmost carbon layers of the hexagonal graphite structure. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000292945800008 |
Publication Date |
2011-02-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1862-6300; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.775 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
; The authors gratefully acknowledge the support by FWO – Research Foundation Flanders (project G.0159.07 “Structural and electronic properties of biologically modified, graphene-based layers”), by the Federal Belgian Interuniversity Attraction Poles Programme BELSPO (project TAP VI P6/42 “Quantum effects in clusters and nanowires”) and by the Methusalem network “NANO – Antwerp-Hasselt,” funded by the Flemish Community. Technical assistance by Stoffel D. Janssens (magnet calibration and software development), Dr. Hong Yin (AFM-based thickness studies), Dr. Ronald Thoelen (data analysis), and Prof. Hans-Gerd Boyen (XPS spectroscopy) is greatly appreciated. ; |
Approved |
Most recent IF: 1.775; 2011 IF: 1.463 |
|
|
Call Number |
UA @ lucian @ c:irua:91941 |
Serial |
3343 |
|
Permanent link to this record |
|
|
|
|
Author |
Nelissen, K.; Partoens, B.; Schweigert, I.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Induced order and re-entrant melting in classical two-dimensional binary clusters |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
|
|
Volume |
74 |
Issue |
6 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
1046-1052 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Paris |
Editor |
|
|
|
Language |
|
Wos |
000238029600017 |
Publication Date |
2006-05-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.957 |
Times cited |
17 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.957; 2006 IF: 2.229 |
|
|
Call Number |
UA @ lucian @ c:irua:59453 |
Serial |
1602 |
|
Permanent link to this record |
|
|
|
|
Author |
Partoens, B.; Peeters, F.M. |
|
|
Title |
Enhanced spin and isospin blockade in two vertically coupled quantum dots |
Type |
P1 Proceeding |
|
Year |
2001 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
1035-1036 |
|
|
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
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|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
Springer |
Place of Publication |
Berlin |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
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:37297 |
Serial |
1054 |
|
Permanent link to this record |
|
|
|
|
Author |
Austing, D.G.; Payette, C.; Nair, S.V.; Yu, G.; Gupta, J.A.; Partoens, B.; Amaha, S.; Tarucha, S. |
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Scheme for coherently quenching resonant current in a three-level quantum dot energy level mixer |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
|
|
Volume |
6 |
Issue |
4 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
940-943 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We outline a scheme to create a dark state by three-level mixing that is potentially a useful tool for quantum coherent transport. Magnetic-field-induced intra-dot level mixing can lead to rich quantum superposition phenomena between three approaching single-particle states in a quantum dot when probed by the ground state of an adjacent weakly coupled quantum dot in the single-electron resonant tunnelling regime. The mixing relies on non-negligible anharmonicity and anisotropy in confining potentials of realistic quantum dots. Anti-crossing and transfer of strengths between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance. This is an all-electrical analogue of coherent population trapping seen in three-level-systems from quantum and atom optics. |
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|
Address |
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
|
Language |
|
Wos |
000266597600040 |
Publication Date |
2008-12-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1862-6351;1610-1642; |
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:86927 |
Serial |
2953 |
|
Permanent link to this record |
|
|
|
|
Author |
Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Two vertically coupled quantum rings with tunneling |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Brazilian journal of physics |
Abbreviated Journal |
Braz J Phys |
|
|
Volume |
36 |
Issue |
3b |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
936-939 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
São Paulo |
Editor |
|
|
|
Language |
|
Wos |
000242535600036 |
Publication Date |
2006-12-13 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0103-9733; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
0.732 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 0.732; 2006 IF: 0.494 |
|
|
Call Number |
UA @ lucian @ c:irua:62133 |
Serial |
3788 |
|
Permanent link to this record |
|
|
|
|
Author |
Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Atomic scale dynamics of ultrasmall germanium clusters |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
|
|
Volume |
3 |
Issue |
897 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
897 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
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Abstract |
Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000306099900024 |
Publication Date |
2012-06-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-1723; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
90 |
Open Access |
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Notes |
Fwo; Iap; Iwt |
Approved |
Most recent IF: 12.124; 2012 IF: 10.015 |
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Call Number |
UA @ lucian @ c:irua:100340 |
Serial |
183 |
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Permanent link to this record |
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Author |
de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Flow analyses in the lower airways: patient-specific model and boundary conditions |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Medical engineering and physics |
Abbreviated Journal |
Med Eng Phys |
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Volume |
30 |
Issue |
7 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
872-879 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Abstract |
Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer. |
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Corporate Author |
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Thesis |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000259768300009 |
Publication Date |
2007-12-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1350-4533; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.819 |
Times cited |
82 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.819; 2008 IF: 2.216 |
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Call Number |
UA @ lucian @ c:irua:71693 |
Serial |
1224 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Adsorption of small molecules on graphene |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Microelectronics journal |
Abbreviated Journal |
Microelectron J |
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Volume |
40 |
Issue |
4/5 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
860-862 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Luton |
Editor |
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Language |
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Wos |
000265870200058 |
Publication Date |
2008-12-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0026-2692; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.163 |
Times cited |
116 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.163; 2009 IF: 0.778 |
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Call Number |
UA @ lucian @ c:irua:77030 |
Serial |
65 |
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Permanent link to this record |
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Author |
Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
MRS advances |
Abbreviated Journal |
MRS Adv. |
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Volume |
4 |
Issue |
14 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
813-820 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000466846700004 |
Publication Date |
2019-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2059-8521 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
3 |
Open Access |
Not_Open_Access: Available from 22.02.2020
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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 |
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Call Number |
EMAT @ emat @UA @ admin @ c:irua:160121 |
Serial |
5179 |
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Permanent link to this record |
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Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Neutral shallow donors near a metallic interface |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Microelectronics journal |
Abbreviated Journal |
Microelectron J |
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Volume |
40 |
Issue |
4/5 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
753-755 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of a metallic gate on the bound states of a shallow donor located near the gate is studied. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anti-crossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Luton |
Editor |
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Language |
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Wos |
000265870200024 |
Publication Date |
2009-02-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0026-2692; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.163 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.163; 2009 IF: 0.778 |
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Call Number |
UA @ lucian @ c:irua:77029 |
Serial |
2296 |
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Permanent link to this record |
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Author |
Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
The spin structure of two vertically coupled quantum dots |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
6 |
Issue |
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Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
577-580 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000085770600138 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1386-9477; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.221 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.221; 2000 IF: 0.878 |
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Call Number |
UA @ lucian @ c:irua:28524 |
Serial |
3100 |
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Permanent link to this record |
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Author |
Janssens, K.L.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Magneto-exciton in single and coupled type II quantum dots |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physica status solidi: A: applied research |
Abbreviated Journal |
Phys Status Solidi A |
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Volume |
190 |
Issue |
2 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
571-576 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000175623200048 |
Publication Date |
2002-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-8965;1521-396X; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:62426 |
Serial |
1899 |
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Permanent link to this record |
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Author |
Kong, M.; Ferreira, W.P.; Partoens, B.; Peeters, F.M. |
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Title |
Magnetic field dependence of the normal mode spectrum of a planar complex plasma cluster |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
IEEE transactions on plasma science |
Abbreviated Journal |
Ieee T Plasma Sci |
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Volume |
32 |
Issue |
2,2 |
Pages ![sorted by First Page field, descending order (down)](img/sort_desc.gif) |
569-572 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000222278400007 |
Publication Date |
2004-06-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0093-3813; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.052 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.052; 2004 IF: 1.042 |
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Call Number |
UA @ lucian @ c:irua:62453 |
Serial |
1871 |
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Permanent link to this record |