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Records |
Links |
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Author |
Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R.; Waag, A. |
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Title |
Measurement of the mean inner potential of ZnO nanorods by transmission electron holography |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
86 |
Issue |
15 |
Pages |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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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 |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000228901600121 |
Publication Date |
2005-04-06 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2005 IF: 4.127 |
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Call Number |
UA @ lucian @ c:irua:54917 |
Serial |
1963 |
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Permanent link to this record |
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Author |
Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Batuk, M.; Hadermann, J.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Effect of zinc oxide modification by indium oxide on microstructure, adsorbed surface species, and sensitivity to CO |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Frontiers in materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
6 |
Pages |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Additives in semiconductor metal oxides are commonly used to improve sensing behavior of gas sensors. Due to complicated effects of additives on the materials microstructure, adsorption sites and reactivity to target gases the sensing mechanism with modified metal oxides is a matter of thorough research. Herein, we establish the promoting effect of nanocrystalline zinc oxide modification by 1-7 at.% of indium on the sensitivity to CO gas due to improved nanostructure dispersion and concentration of active sites. The sensing materials were synthesized via an aqueous coprecipitation route. Materials composition, particle size and BET area were evaluated using X-ray diffraction, nitrogen adsorption isotherms, high-resolution electron microscopy techniques and EDX-mapping. Surface species of chemisorbed oxygen, OH-groups, and acid sites were characterized by probe molecule techniques and infrared spectroscopy. It was found that particle size of zinc oxide decreased and the BET area increased with the amount of indium oxide. The additive was observed as amorphous indium oxide segregated on agglomerated ZnO nanocrystals. The measured concentration of surface species was higher on In2O3-modified zinc oxide. With the increase of indium oxide content, the sensor response of ZnO/In2O3 to CO was improved. Using in situ infrared spectroscopy, it was shown that oxidation of CO molecules was enhanced on the modified zinc oxide surface. The effect of modifier was attributed to promotion of surface OH-groups and enhancement of CO oxidation on the segregated indium ions, as suggested by DFT in previous work. |
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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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Wos |
000461540600001 |
Publication Date |
2019-03-15 |
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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 |
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Edition |
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ISSN |
2296-8016 |
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 |
11 |
Open Access |
OpenAccess |
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Notes |
; Research was supported by the grant from Russian Science Foundation (project No. 18-73-00071). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:158540 |
Serial |
5205 |
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Permanent link to this record |
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Author |
Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D. |
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Title |
Plasmonic effects in the neutralization of slow ions at a metallic surface |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Contributions to Plasma Physics |
Abbreviated Journal |
Contrib. Plasma Phys |
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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) ; |
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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 |
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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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Wos |
001067651300001 |
Publication Date |
2023-09-16 |
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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 |
0863-1042 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.6 |
Times cited |
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Open Access |
Not_Open_Access |
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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 |
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Call Number |
EMAT @ emat @c:irua:200330 |
Serial |
8962 |
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Permanent link to this record |
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Author |
Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. |
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Title |
First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
72 |
Issue |
8 |
Pages |
1-10 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
This work provides values of electron scattering 002 structure factors for InxGa1-xAs as a function of the In concentration x=0 to 1. These results allow accurate compositional analysis of pseudomorphically grown InxGa1-xAs/GaAs layers by transmission electron microscopy methods relying on the chemical sensitivity of the (002) beam. The calculations go beyond the limits of the isolated atom approximation, because they take into account charge redistribution effects between atomic sites in the crystal, strain, and static atomic displacements. The computations were performed by the full potential linearized augmented plane-wave method using a generalized gradient approximation for the exchange and correlation part of the potential. The calculations of strained InxGa1-xAs correspond to the strain state in specimens with large, small, and intermediate thickness in the electron beam direction. Additionally, the effect of static atomic displacements is taken into account. All results are listed in a parameterized form. The calculated 002 structure factor vanishes at an In concentration of 16.4%. This value is in a good agreement with previously reported experimental measurements. Hence, our results are a significant improvement with respect to the isolated atom approximation which is conventionally applied in transmission electron microscopy simulations, and which predicts a value of 22.5%. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000231564600106 |
Publication Date |
2005-08-12 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
42 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
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Call Number |
UA @ lucian @ c:irua:54918 |
Serial |
1201 |
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Permanent link to this record |
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Author |
Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. |
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Title |
Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
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Volume |
65 |
Issue |
1 |
Pages |
5-17 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Copenhagen |
Editor |
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Language |
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Wos |
000261799500002 |
Publication Date |
2008-11-05 |
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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 |
0108-7673; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.725 |
Times cited |
51 |
Open Access |
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Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 5.725; 2009 IF: 49.926 |
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Call Number |
UA @ lucian @ c:irua:72918 |
Serial |
453 |
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Permanent link to this record |
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Author |
Govaerts, K.; Partoens, B.; Lamoen, D. |
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Title |
Extended homologous series of Sn–O layered systems: A first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
243 |
Issue |
243 |
Pages |
36-43 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated. |
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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 |
000381544200007 |
Publication Date |
2016-06-12 |
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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 |
0038-1098 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
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Notes |
We gratefully acknowledge financial support from a GOA fund of the University of Antwerp. K.G. thanks the University of Antwerp for a PhD fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government – department EWI. |
Approved |
Most recent IF: 1.554 |
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Call Number |
c:irua:134037 |
Serial |
4085 |
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Permanent link to this record |
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Author |
Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. |
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Title |
A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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Volume |
74 |
Issue |
1 |
Pages |
45-50 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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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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 |
000311062500009 |
Publication Date |
2012-08-10 |
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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 |
0022-3697; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.059 |
Times cited |
36 |
Open Access |
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Notes |
Fwo; Bof-Nio |
Approved |
Most recent IF: 2.059; 2013 IF: 1.594 |
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Call Number |
UA @ lucian @ c:irua:101782 |
Serial |
3004 |
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Permanent link to this record |
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Author |
Soldatov, A.V.; Lamoen, D.; Konstantinović, M.J.; van den Berghe, S.; Scheinost, A.C.; Verwerft, M. |
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Title |
Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
180 |
Issue |
1 |
Pages |
54-61 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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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 |
000243951900008 |
Publication Date |
2006-09-19 |
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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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
60 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.299; 2007 IF: 2.149 |
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Call Number |
UA @ lucian @ c:irua:61579 |
Serial |
1831 |
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Permanent link to this record |
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Author |
Dadsetani, M.; Titantah, J.T.; Lamoen, D. |
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Title |
Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
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Volume |
19 |
Issue |
1 |
Pages |
73-77 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000274234500013 |
Publication Date |
2009-11-12 |
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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 |
0925-9635; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.561 |
Times cited |
11 |
Open Access |
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Notes |
Goa; Esteem 026019 |
Approved |
Most recent IF: 2.561; 2010 IF: 1.825 |
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Call Number |
UA @ lucian @ c:irua:79444 |
Serial |
29 |
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Permanent link to this record |
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Author |
Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S. |
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Title |
ALN nanoparticles XANES analysis: local atomic and electronic structure |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment |
Abbreviated Journal |
Nucl Instrum Meth A |
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Volume |
575 |
Issue |
1/2 |
Pages |
85-87 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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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 |
Elsevier |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000247146600021 |
Publication Date |
2007-01-18 |
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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 |
0168-9002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.362 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.362; 2007 IF: 1.114 |
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Call Number |
UA @ lucian @ c:irua:64755 |
Serial |
89 |
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Permanent link to this record |
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Author |
Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. |
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Title |
Conformational analysis of TMC114, a novel HIV-1 protease inhibitor |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of Chemical Information and Modeling |
Abbreviated Journal |
J Chem Inf Model |
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Volume |
48 |
Issue |
1 |
Pages |
99-108 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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 |
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Editor |
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Language |
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Wos |
000252713700009 |
Publication Date |
2008-01-04 |
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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 |
1549-9596;1549-960X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.76 |
Times cited |
13 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.76; 2008 IF: 3.643 |
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Call Number |
UA @ lucian @ c:irua:67463 |
Serial |
491 |
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Permanent link to this record |
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Author |
Kruse, P.; Schowalter, M.; Lamoen, D.; Rosenauer, A.; Gerthsen, D. |
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Title |
Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
106 |
Issue |
2 |
Pages |
105-113 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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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 |
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Editor |
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Language |
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Wos |
000234535900005 |
Publication Date |
2005-07-29 |
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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 |
0304-3991; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.843 |
Times cited |
50 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.843; 2006 IF: 1.706 |
|
|
Call Number |
UA @ lucian @ c:irua:56143 |
Serial |
678 |
|
Permanent link to this record |
|
|
|
|
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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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|
|
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 |
|
Permanent link to this record |
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|
|
Author |
Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. |
|
|
Title |
First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
107 |
Issue |
|
Pages |
151-154 |
|
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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|
Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
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|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:72916 |
Serial |
1202 |
|
Permanent link to this record |
|
|
|
|
Author |
Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. |
|
|
Title |
First-principles study of CO and OH adsorption on in-doped ZnO surfaces |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
132 |
Issue |
|
Pages |
172-181 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to
the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of
the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy
of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher
bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting
in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic
and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic
response upon adsorption of CO. |
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Address |
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Corporate Author |
|
Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000472124700023 |
Publication Date |
2019-04-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.059 |
Times cited |
7 |
Open Access |
Not_Open_Access: Available from 26.04.2021
|
|
|
Notes |
FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; |
Approved |
Most recent IF: 2.059 |
|
|
Call Number |
EMAT @ emat @UA @ admin @ c:irua:159656 |
Serial |
5170 |
|
Permanent link to this record |
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|
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Author |
Lamoen, D.; Michel, K.H. |
|
|
Title |
Molecular structure, crystal field and orientational order in solid C60 |
Type |
H1 Book chapter |
|
Year |
1994 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
183-202 |
|
|
Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
s.l. |
Editor |
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Language |
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Wos |
A1994BE86T00011 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
0-7923-3109-5 |
Additional Links |
UA library record; WoS full record; |
|
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Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
|
|
|
Call Number |
UA @ lucian @ c:irua:9355 |
Serial |
2186 |
|
Permanent link to this record |
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|
|
Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
|
|
Title |
Effect of temperature on the 002 electron structure factor and its consequence for the quantification of ternary and quaternary III-V crystals |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Springer proceedings in physics |
Abbreviated Journal |
|
|
|
Volume |
120 |
Issue |
|
Pages |
189-194 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:73965 |
Serial |
839 |
|
Permanent link to this record |
|
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|
|
Author |
Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. |
|
|
Title |
Calculation of Debye-Waller temperature factors for GaAs |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Springer proceedings in physics |
Abbreviated Journal |
|
|
|
Volume |
120 |
Issue |
|
Pages |
195-198 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
|
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|
Address |
|
|
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:73966 |
Serial |
266 |
|
Permanent link to this record |
|
|
|
|
Author |
Leys, F.E.; March, N.H.; Lamoen, D.; van Doren, V.E. |
|
|
Title |
Equations of state of tantalum and plutonium in a spherical cell approximation and at extremely high pressures |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
22 |
Issue |
|
Pages |
217 |
|
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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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 |
|
Place of Publication |
|
Editor |
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:41408 |
Serial |
1077 |
|
Permanent link to this record |
|
|
|
|
Author |
Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. |
|
|
Title |
Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
|
|
Volume |
65 |
Issue |
|
Pages |
227-231 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given. |
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Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Copenhagen |
Editor |
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|
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Language |
|
Wos |
000264927100006 |
Publication Date |
2009-03-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0108-7673; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.725 |
Times cited |
23 |
Open Access |
|
|
|
Notes |
Fwo G.0425.05; Esteem 026019 |
Approved |
Most recent IF: 5.725; 2009 IF: 49.926 |
|
|
Call Number |
UA @ lucian @ c:irua:74565 |
Serial |
3497 |
|
Permanent link to this record |
|
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|
|
Author |
Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. |
|
|
Title |
Ab initio computation of the mean inner Coulomb potential of technological important semiconductors |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
1007 |
Issue |
|
Pages |
233-236 |
|
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
|
Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
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Publisher |
|
Place of Publication |
Berlin |
Editor |
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|
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:72915 |
Serial |
32 |
|
Permanent link to this record |
|
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|
|
Author |
Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. |
|
|
Title |
Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
International Journal Of Quantum Chemistry |
Abbreviated Journal |
Int J Quantum Chem |
|
|
Volume |
105 |
Issue |
3 |
Pages |
292-299 |
|
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
|
Abstract |
|
|
|
Address |
|
|
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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|
|
Language |
|
Wos |
000232232300009 |
Publication Date |
2005-07-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0020-7608;1097-461X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.92 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.92; 2005 IF: 1.192 |
|
|
Call Number |
UA @ lucian @ c:irua:54919 |
Serial |
30 |
|
Permanent link to this record |
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|
|
Author |
Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R. |
|
|
Title |
Measurement of the mean inner potential of ZnO nanorods by transmission electron holography |
Type |
A1 Journal article |
|
Year |
2005 |
Publication |
Microscopy of Semiconducting Materials |
Abbreviated Journal |
|
|
|
Volume |
107 |
Issue |
|
Pages |
303-306 |
|
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT) |
|
|
Abstract |
|
|
|
Address |
|
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Corporate Author |
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Thesis |
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|
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Publisher |
|
Place of Publication |
Berlin |
Editor |
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|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
SPRINGER PROCEEDINGS IN PHYSICS |
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0930-8989 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:72914 |
Serial |
1962 |
|
Permanent link to this record |
|
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|
|
Author |
Lamoen, D.; Parrinello, M. |
|
|
Title |
Geometry and electronic structure of porphyrines and porphyrazines |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Chemical Physics Letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
248 |
Issue |
|
Pages |
309 |
|
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
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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 |
Amsterdam |
Editor |
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|
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Language |
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Wos |
A1996TR41900002 |
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
|
|
|
Notes |
|
Approved |
CHEMISTRY, PHYSICAL 88/144 Q3 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 19/35 Q3 # |
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|
Call Number |
UA @ lucian @ c:irua:15821 |
Serial |
1329 |
|
Permanent link to this record |
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|
|
Author |
Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D. |
|
|
Title |
Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
121 |
Issue |
|
Pages |
321 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
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|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000222112100035 |
Publication Date |
2004-06-16 |
|
|
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 |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.965; 2004 IF: 3.105 |
|
|
Call Number |
UA @ lucian @ c:irua:47380 |
Serial |
3830 |
|
Permanent link to this record |
|
|
|
|
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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Address |
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Corporate Author |
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Thesis |
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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 |
|
Permanent link to this record |
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Author |
Michel, K.H.; Lamoen, D.; David, W.I.F. |
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Title |
Orientational order and disorder in solid C60 : theory and diffraction experiments |
Type |
A1 Journal article |
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Year |
1995 |
Publication |
Acta crystallographica: section A: foundations of crystallography |
Abbreviated Journal |
Acta Crystallogr A |
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Volume |
51 |
Issue |
3 |
Pages |
365-374 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Copenhagen |
Editor |
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Language |
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Wos |
A1995RB59400018 |
Publication Date |
2002-07-27 |
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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 |
0108-7673; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.307 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 # |
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Call Number |
UA @ lucian @ c:irua:12189 |
Serial |
2518 |
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Permanent link to this record |
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Author |
Yang, Z.; Tirry, W.; Lamoen, D.; Kulkova, S.; Schryvers, D. |
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Title |
Electron energy-loss spectroscopy and first-principles calculation studies on a Ni-Ti shape memory alloy |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
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Volume |
56 |
Issue |
3 |
Pages |
395-404 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000253020900011 |
Publication Date |
2007-12-01 |
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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 |
1359-6454; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.301 |
Times cited |
20 |
Open Access |
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Notes |
Goa; Ec Rtn; Fwo |
Approved |
Most recent IF: 5.301; 2008 IF: 3.729 |
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Call Number |
UA @ lucian @ c:irua:67462 |
Serial |
931 |
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Permanent link to this record |
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Author |
Leys, F.E.; March, N.H.; Lamoen, D. |
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Title |
Relativistic virial relations for both homogeneous and spatially varying electron liquids |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Physics And Chemistry Of Liquids |
Abbreviated Journal |
Phys Chem Liq |
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Volume |
42 |
Issue |
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Pages |
423-431 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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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 |
000222750800010 |
Publication Date |
2004-07-16 |
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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 |
0031-9104;1029-0451; |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
1.145 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 1.145; 2004 IF: 0.478 |
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Call Number |
UA @ lucian @ c:irua:47379 |
Serial |
2862 |
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Permanent link to this record |
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Author |
Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D. |
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Title |
Some properties of a model liquid of C60 buckyballs |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physics And Chemistry Of Liquids |
Abbreviated Journal |
Phys Chem Liq |
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Volume |
40 |
Issue |
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Pages |
457 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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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 |
000178012900008 |
Publication Date |
2004-04-30 |
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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 |
0031-9104;1029-0451; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.145 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.145; 2002 IF: 0.533 |
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Call Number |
UA @ lucian @ c:irua:41407 |
Serial |
3055 |
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Permanent link to this record |