| Records |
| 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 |
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Issue |
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Pages |
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| Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
| Abstract |
Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature. |
| Address |
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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 |
001067651300001 |
Publication Date |
2023-09-16 |
| 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 |
0863-1042 |
ISBN  |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.6 |
Times cited |
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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 |
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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. |
| 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 |
001089302800003 |
Publication Date |
2023-09-25 |
| 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 |
2469-9950 |
ISBN |
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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 |
| Permanent link to this record |
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| Author |
Lamoen, D.; Michel, K.H. |
| Title |
Molecular structure, crystal field and orientational order in solid C60 |
Type |
H1 Book chapter |
| Year |
1994 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
183-202 |
| Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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Thesis |
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Place of Publication |
s.l. |
Editor |
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Wos |
A1994BE86T00011 |
Publication Date |
0000-00-00 |
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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 |
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ISBN |
0-7923-3109-5 |
Additional Links |
UA library record; WoS full record; |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
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| Call Number |
UA @ lucian @ c:irua:9355 |
Serial |
2186 |
| Permanent link to this record |
