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Records |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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Title |
Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Acta physica Polonica: A: general physics, solid state physics, applied physics
T2 – WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND |
Abbreviated Journal |
Acta Phys Pol A |
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Volume |
122 |
Issue |
2 |
Pages |
294-298 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract  |
The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them. |
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Place of Publication |
Warszawa |
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Language |
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Wos |
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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 |
0587-4246 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
0.469 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.469; 2012 IF: 0.531 |
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Call Number |
UA @ lucian @ c:irua:101896 |
Serial |
1277 |
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| Permanent link to this record |
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Author |
Grodzinska, D.; Pietra, F.; van Huis, M.A.; Vanmaekelbergh, D.; de Mello Donegá, C. |
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Title |
Thermally induced atomic reconstruction of PbSe/CdSe core/shell quantum dots into PbSe/CdSe bi-hemisphere hetero-nanocrystals |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
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Volume |
21 |
Issue |
31 |
Pages |
11556-11565 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The properties of hetero-nanocrystals (HNCs) depend strongly on the mutual arrangement of the nanoscale components. In this work we have investigated the structural and morphological evolution of colloidal PbSe/CdSe core/shell quantum dots upon annealing under vacuum. Prior to annealing the PbSe core has an approximately octahedral morphology with eight {111} facets, and the CdSe shell has zinc-blende crystal structure. Thermal annealing under vacuum at temperatures between 150 °C and 200 °C induces a structural and morphological reconstruction of the HNCs whereby the PbSe core and the CdSe shell are reorganized into two hemispheres joined by a common {111} Se plane. This thermally induced reconstruction leads to considerable changes in the optical properties of the colloidal PbSe/CdSe HNCs. |
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Corporate Author |
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Thesis |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000293190200018 |
Publication Date |
2011-04-21 |
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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 |
0959-9428;1364-5501; |
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 |
44 |
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:91945 |
Serial |
3632 |
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Author |
Finizola e Silva, M.; Van Passel, S. |
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Title |
Climate-Smart Agriculture in the Northeast of Brazil: An Integrated Assessment of the Aquaponics Technology |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Sustainability |
Abbreviated Journal |
Sustainability-Basel |
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Volume |
12 |
Issue |
9 |
Pages |
3734 |
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Keywords |
A1 Journal Article; aquaponics; Aquaponova; Brazil; semi-arid region; food insecurity; cost–benefit analysis; socio-economic approach; climate-smart agriculture; Engineering Management (ENM) ; |
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Abstract |
The purpose of this study is to determine if aquaponic systems can reduce food insecurity in the semi-arid regions of Brazil and generate income for the beneficiaries. Aquaponics is a potentially sustainable way to produce food based on gardening, hydroponics and aquaculture. A case study, based on a project called Aquaponova, was developed. The aquaponic systems currently used in the project are non-commercial and designed for households with limited resources. The data based on six existing systems within this project were used to compare the costs and the benefits. The cost–benefit analysis covers four scenarios and three financing options. The results show that aquaponic systems have a large potential and can reduce food insecurity in semi-arid regions while generating income for the beneficiaries. Even if the system only produces 40% of the total estimated production, the system will still be feasible. However, the low opportunity cost of labour is an essential factor for obtaining these positive results. Moreover, the social benefits, such as a community spirit and the health benefits of the system, should not be underestimated. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000537476200232 |
Publication Date |
2020-05-05 |
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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 |
2071-1050 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
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Open Access |
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Notes |
We would like to express our gratitude to Francisco Fechine Borges who introduced Maíra Finizola e Silva the basics of aquaponics and gave her the opportunity to base her research on the data from the Aquaponova project. We would also like to thank the participants of the 2nd LA SDEWES conference in Buenos Aires (9–12 February 2020) for the useful comments and suggestions. |
Approved |
Most recent IF: 3.9; 2020 IF: 1.789 |
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Call Number |
ENM @ enm @c:irua:170074 |
Serial |
6382 |
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Author |
Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V |
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Title |
Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
143 |
Issue |
11 |
Pages |
4213-4223 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB). |
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Place of Publication |
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Language |
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Wos |
000634761500021 |
Publication Date |
2021-03-15 |
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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 |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 13.858 |
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Call Number |
UA @ admin @ c:irua:177697 |
Serial |
6790 |
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Author |
Leusink, D.P.; Coneri, F.; Hoek, M.; Turner, S.; Idrissi, H.; Van Tendeloo, G.; Hilgenkamp, H. |
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Title |
Thin films of the spin ice compound Ho2Ti2O7 |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
APL materials |
Abbreviated Journal |
Apl Mater |
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Volume |
2 |
Issue |
3 |
Pages |
032101-32107 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The pyrochlore compounds Ho2Ti2O7 and Dy2Ti2O7 show an exotic form of magnetism called the spin ice state, resulting from the interplay between geometrical frustration and ferromagnetic coupling. A fascinating feature of this state is the appearance of magnetic monopoles as emergent excitations above the degenerate ground state. Over the past years, strong effort has been devoted to the investigation of these monopoles and other properties of the spin ice state in bulk crystals. Here, we report the fabrication of Ho2Ti2O7 thin films using pulsed laser deposition on yttria-stabilized ZrO2 substrates. We investigated the structural properties of these films by X-ray diffraction, scanning transmission electron microscopy, and atomic force microscopy, and the magnetic properties by vibrating sample magnetometry at 2 K. The films not only show a high crystalline quality, but also exhibit the hallmarks of a spin ice: a pronounced magnetic anisotropy and an intermediate plateau in the magnetization along the [111] crystal direction. |
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Corporate Author |
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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 |
000334220300002 |
Publication Date |
2014-03-04 |
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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 |
2166-532X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.335 |
Times cited |
18 |
Open Access |
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Notes |
The authors acknowledge support from the Dutch FOM and NWO foundations and from the European Union under the Framework 7 program under a contract from an Integrated Infrastructure Initiative (Reference 312483 ESTEEM2). G.V.T. acknowledges the ERC Grant N246791- COUNTATOMS. S.T. gratefully acknowledges financial support from the Fund for Scientific Research Flanders (FWO). H.I. acknowledges the IAP program of the Belgian State Federal Office for Scientific, Technical and Cultural Affairs under Contract No. P7/21. The microscope used in this study was partially financed by the Hercules Foundation of the Flemish Government. The authors acknowledge fruitful interactions with A. Brinkman, M. G. Blamire, M. Egilmez, F. J. G. Roesthuis, J. N. Beukers, C. G. Molenaar, M. Veldhorst, and X. Renshaw Wang; esteem2_ta |
Approved |
Most recent IF: 4.335; 2014 IF: NA |
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Call Number |
UA @ lucian @ c:irua:115555 |
Serial |
3641 |
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Author |
Tennyson, J.; Mohr, S.; Hanicinec, M.; Dzarasova, A.; Smith, C.; Waddington, S.; Liu, B.; Alves, L.L.; Bartschat, K.; Bogaerts, A.; Engelmann, S.U.; Gans, T.; Gibson, A.R.; Hamaguchi, S.; Hamilton, K.R.; Hill, C.; O’Connell, D.; Rauf, S.; van ’t Veer, K.; Zatsarinny, O. |
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Title |
The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
31 |
Issue |
9 |
Pages |
095020 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O<sub>2</sub>, Ar/NF<sub>3</sub>, Ar/NF<sub>3</sub>/O<sub>2</sub>, and He/H<sub>2</sub>O/O<sub>2</sub>chemistries, and plans for the future are presented. |
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Wos |
000895762200001 |
Publication Date |
2022-09-01 |
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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 |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Engineering and Physical Sciences Research Council, EP/N509577/1 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Science and Technology Facilities Council, ST/K004069/1 ; National Science Foundation, OAC-1834740 ; |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:192845 |
Serial |
7245 |
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Author |
Kong, X.; Li, L.; Leenaerts, O.; Wang, W.; Liu, X.-J.; Peeters, F.M. |
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Title |
Quantum anomalous Hall effect in a stable 1T-YN2 monolayer with a large nontrivial bandgap and a high Chern number |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
10 |
Issue |
17 |
Pages |
8153-8161 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in a 1T-YN2 monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial bandgap of nearly 0.1 eV in the electronic band structure. This results in the nontrivial bulk topology, which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a QAH phase of high Chern number C = 3 is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Different substrates are also chosen to study the possible experimental realization of the 1T-YN2 monolayer, while retaining its nontrivial topological properties. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications. |
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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 |
000432261400033 |
Publication Date |
2018-03-28 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
28 |
Open Access |
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Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (No. 11574008), the Thousand-Young-Talent Program of China, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) and the FLAG-ERA project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. W. Wang acknowledges financial support from the National Natural Science Foundation of China (Grant No. 11404214) and the China Scholarship Council (CSC). ; |
Approved |
Most recent IF: 7.367 |
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Call Number |
UA @ lucian @ c:irua:151519UA @ admin @ c:irua:151519 |
Serial |
5040 |
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Author |
Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. |
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Title |
High Chern number in strained thin films of dilute magnetic topological insulators |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
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Volume |
107 |
Issue |
19 |
Pages |
195119-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The quantum anomalous Hall effect was first observed experimentally by doping the Bi2Se3 materials family with chromium, where 5% doping induces an exchange field of around 0.1 eV. In ultrathin films, a topological phase transition from a normal insulator to a Chern insulator can be induced with an exchange field proportional to the hybridization gap. Subsequent transitions to states with higher Chern numbers require an exchange field larger than the (bulk) band gap, but are prohibited in practice by the detrimental effects of higher doping levels. Here, we show that threshold doping for these phase transitions in thin films is controllable by strain. As a consequence, higher Chern states can be reached with experimentally feasible doping, sufficiently dilute for the topological insulator to remain structurally stable. Such a facilitated realization of higher Chern insulators opens prospects for multichannel quantum computing, higher-capacity circuit interconnects, and energy-efficient electronic devices at elevated temperatures. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000995111000003 |
Publication Date |
2023-05-11 |
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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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:197295 |
Serial |
8820 |
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Author |
Gjerding, M.N.; Cavalcante, L.S.R.; Chaves, A.; Thygesen, K.S. |
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Title |
Efficient Ab initio modeling of dielectric screening in 2D van der Waals materials : including phonons, substrates, and doping |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
124 |
Issue |
21 |
Pages |
11609-11616 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The quantum electrostatic heterostructure (QEH) model allows for efficient computation of the dielectric screening properties of layered van der Waals (vdW)-bonded heterostructures in terms of the dielectric functions of the individual two-dimensional (2D) layers. Here, we extend the QEH model by including (1) contributions to the dielectric function from infrared active phonons in the 2D layers, (2) screening from homogeneous bulk substrates, and (3) intraband screening from free carriers in doped 2D semiconductor layers. We demonstrate the potential of the extended QEH model by calculating the dispersion of coupled phonons in multilayer stacks of hexagonal boron-nitride (hBN), the strong hybridization of plasmons and optical phonons in graphene/hBN heterostructures, the effect of substrate screening on the exciton series of monolayer MoS2, and the properties of hyperbolic plasmons in a doped phosphorene sheet. The new QEH code is distributed as a Python package with a simple command line interface and a comprehensive library of dielectric building blocks for the most common 2D materials, providing an efficient open platform for dielectric modeling of realistic vdW heterostructures. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000614615900022 |
Publication Date |
2020-05-04 |
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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 |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:176187 |
Serial |
7852 |
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Author |
Martin, J.M.L.; Francois; Gijbels, R. |
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Title |
The anharmonic-force field of thioformaldehyde, h2cs, by ab-initio methods |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Journal of molecular spectroscopy |
Abbreviated Journal |
J Mol Spectrosc |
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Volume |
168 |
Issue |
2 |
Pages |
363-373 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The quartic force field of thioformaldehyde has been calculated ab initio using large basis sets and augmented coupled cluster methods. Calculated fundamentals are in excellent agreement with experiment, as is the most important Coriolis coupling constant. Computed values for the anharmonicity, rovibrational coupling, and centrifugal distortion constants of the four isotopomers (H2CS)-S-32, (H2CS)-S-34, (HDCS)-S-32, and (D2CS)-S-32 have been reported. Predictions have been made for all vibrational transitions from the ground state to excited states with at most two quanta for these isotopomers, both using second-order perturbation theory corrected for Darling-Dennison resonance and using vibrational SCF-CI calculations. For (D2CS)-S-32, perturbation theory performs quite well; for the other isotopomers, performance is poorer for states involving excitation of the out-of-plane bend and, for the (H2CS)-S-32 and (H2CS)-S-34 isotopomers, also for the antisymmetric bend that is in severe Coriolis resonance with it. A possible explanation has been suggested. (C) 1994 Academic Press, Inc. |
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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 |
A1994PU60800015 |
Publication Date |
2002-10-07 |
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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 |
0022-2852; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.482 |
Times cited |
18 |
Open Access |
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| |
Notes |
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Approved |
PHYSICS, APPLIED 47/145 Q2 # |
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| |
Call Number |
UA @ lucian @ c:irua:95414 |
Serial |
3570 |
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| Permanent link to this record |
| |
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| |
|
Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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| |
Title |
Accurate ab initio quartic force fields and thermochemistry of FNO and CINO |
Type |
A1 Journal article |
| |
Year |
1994 |
Publication |
The journal of physical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
98 |
Issue |
44 |
Pages |
11394-11400 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. |
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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 |
A1994PP89400022 |
Publication Date |
2005-03-15 |
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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 |
0022-3654;1541-5740; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
21 |
Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:12310 |
Serial |
44 |
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| Permanent link to this record |
| |
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Author |
Morozov, V.A.; Raskina, M.V.; Lazoryak, B.I.; Meert, K.W.; Korthout, K.; Smet, P.F.; Poelman, D.; Gauquelin, N.; Verbeeck, J.; Abakumov, A.M.; Hadermann, J.; |
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Title |
Crystal Structure and Luminescent Properties of R2-xEux(MoO4)(3) (R = Gd, Sm) Red Phosphors |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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| |
Volume |
26 |
Issue |
24 |
Pages |
7124-7136 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The R-2(MoO4)(3) (R = rare earth elements) molybdates doped with Eu3+ cations are interesting red-emitting materials for display and solid-state lighting applications. The structure and luminescent properties of the R2-xEux(MoO4)(3) (R = Gd, Sm) solid solutions have been investigated as a function of chemical composition and preparation conditions. Monoclinic (alpha) and orthorhombic (beta') R2-xEux(MoO4)(3) (R = Gd, Sm; 0 <= x <= 2) modifications were prepared by solid-state reaction, and their structures were investigated using synchrotron powder X-ray diffraction and transmission electron microscopy. The pure orthorhombic beta'-phases could be synthesized only by quenching from high temperature to room temperature for Gd2-xEux(MoO4)(3) in the Eu3+-rich part (x > 1) and for all Sm2-xEux(MoO4)(3) solid solutions. The transformation from the alpha-phase to the beta'-phase results in a notable increase (similar to 24%) of the unit cell volume for all R2-xEux(MoO4)(3) (R = Sm, Gd) solid solutions. The luminescent properties of all R2-xEux(MoO4)(3) (R = Gd, Sm; 0 <= x <= 2) solid solutions were measured, and their optical properties were related to their structural properties. All R2-xEux(MoO4)(3) (R = Gd, Sm; 0 <= x <= 2) phosphors emit intense red light dominated by the D-5(0)-> F-7(2) transition at similar to 616 nm. However, a change in the multiplet splitting is observed when switching from the monoclinic to the orthorhombic structure, as a consequence of the change in coordination polyhedron of the luminescent ion from RO8 to RO7 for the alpha- and beta'-modification, respectively. The Gd2-xEux(MoO4)(3) solid solutions are the most efficient emitters in the range of 0 < x < 1.5, but their emission intensity is comparable to or even significantly lower than that of Sm2-xEux(MoO4)(3) for higher Eu3+ concentrations (1.5 <= x <= 1.75). Electron energy loss spectroscopy (EELS) measurements revealed the influence of the structure and element content on the number and positions of bands in the ultraviolet-visible-infrared regions of the EELS spectrum. |
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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 |
000347139700027 |
Publication Date |
2014-11-27 |
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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 |
|
Edition |
|
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| |
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.466 |
Times cited |
24 |
Open Access |
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| |
Notes |
Fwo G039211n; G004413n; 278510 Vortex ECASJO_; |
Approved |
Most recent IF: 9.466; 2014 IF: 8.354 |
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| |
Call Number |
UA @ lucian @ c:irua:122829UA @ admin @ c:irua:122829 |
Serial |
558 |
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| Permanent link to this record |
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Author |
Abreu, Y.; Cruz, C.M.; van Espen, P.; Piñera, I.; Leyva, A.; Cabal, A.E. |
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| |
Title |
Multiscale modeling of radiation damage and annealing in Si samples implanted with 57-Mn radioactive ions |
Type |
P1 Proceeding |
| |
Year |
2011 |
Publication |
IEEE conference record
T2 – IEEE Nuclear Science Symposium/Medical Imaging Conference (NSS/MIC)/18th, International Workshop on Room-Temperature Semiconductor X-Ray and, Gamma-Ray Detectors, OCT 23-29, 2011, Valencia, SPAIN |
Abbreviated Journal |
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| |
Volume |
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Issue |
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Pages |
1754-1756 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The radiation damage created in silicon materials by Mn-57 -> Fe-57 ion implantation has been studied and characterized by Mossbauer spectroscopy showing four main lines, assigned to: substitutional, interstitial and damaged configuration sites of the implanted ions. Nevertheless, the Mossbauer spectrum of Fe-57 in this materials remains with some ambiguous identification regarding the implantation configurations before and after annealing, specially the damaged configurations and its evolution. In the present work some possible implantation configurations are suggested and evaluated using a multiscale approach by Monte Carlo ion transport and electronic structure calculations within DFT. The proposed implantation environments were evaluated in terms of stability and the Fe-57 hyperfine parameters were calculated to establish the connections with the experimental observations. Good agreement was found between the experimental and the calculated hyperfine parameters for some configurations; suggesting which ones could be the implantation environments before and after sample annealing. |
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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 |
000304755601202 |
Publication Date |
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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 |
978-1-4673-0120-6 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:113073 |
Serial |
8289 |
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| Permanent link to this record |
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Author |
Pinera, I.; Cruz, C.M.; Abreu, Y.; Leyva, A.; van Espen, P.; Diaz, A.; Cabal, A.E.; Van Remortel, N. |
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Title |
Gamma induced atom displacements in LYSO and LuYAP crystals as used in medical imaging applications |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Interactions With Materials And Atoms |
Abbreviated Journal |
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| |
Volume |
356 |
Issue |
|
Pages |
46-52 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The radiation damage, in terms of atom displacements, induced by gamma irradiation in LYSO and LuYAP crystals is presented. Sc-44, Na-22 and V-48 are used as gamma sources for this study. The energy of gammas from the electron positron annihilation processes (511 keV) is also included in the study. The atom displacements distributions inside each material are calculated following the Monte Carlo assisted Classical Method introduced by the authors. This procedure also allows to study the atom displacements in-depth distributions inside each crystal. The atom displacements damage in LYSO crystals is found to be higher than in LuYAP crystals, mainly provoked by the displacements of silicon and oxygen atoms. But the difference between atom displacements produced in LYSO and LuYAP decreases when more energetic sources are used. On the other hand, the correlation between the atom displacements and energy deposition in-depth distributions is excellent. The atom displacements to energy deposition ratio is found to increases with more energetic photon sources. LYSO crystals are then more liable to the atom displacements damage than LuYAP crystals. (C) 2015 Elsevier B.V. All rights reserved. |
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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 |
000356990400008 |
Publication Date |
2015-05-14 |
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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 |
0168-583x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:127012 |
Serial |
7987 |
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| Permanent link to this record |
| |
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| |
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Author |
Guzzinati, G.; Altantzis, T.; Batuk, M.; De Backer, A.; Lumbeeck, G.; Samaee, V.; Batuk, D.; Idrissi, H.; Hadermann, J.; Van Aert, S.; Schryvers, D.; Verbeeck, J.; Bals, S. |
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Title |
Recent Advances in Transmission Electron Microscopy for Materials Science at the EMAT Lab of the University of Antwerp |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Materials |
Abbreviated Journal |
Materials |
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| |
Volume |
11 |
Issue |
11 |
Pages |
1304 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The rapid progress in materials science that enables the design of materials down to the nanoscale also demands characterization techniques able to analyze the materials down to the same scale, such as transmission electron microscopy. As Belgium’s foremost electron microscopy group, among the largest in the world, EMAT is continuously contributing to the development of TEM techniques, such as high-resolution imaging, diffraction, electron tomography, and spectroscopies, with an emphasis on quantification and reproducibility, as well as employing TEM methodology at the highest level to solve real-world materials science problems. The lab’s recent contributions are presented here together with specific case studies in order to highlight the usefulness of TEM to the advancement of materials science. |
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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 |
000444112800041 |
Publication Date |
2018-07-28 |
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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 |
1996-1944 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.654 |
Times cited |
15 |
Open Access |
OpenAccess |
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| |
Notes |
Fonds Wetenschappelijk Onderzoek, G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N AUHA13009 ; European Research Council, COLOURATOM 335078 ; Universiteit Antwerpen, GOA Solarpaint ; G. Guzzinati, T. Altantzis and A. De Backer have been supported by postdoctoral fellowship grants from the Research Foundation Flanders (FWO). Funding was also received from the European Research Council (starting grant no. COLOURATOM 335078), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 770887), the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N, G.0401.16N) and from the University of Antwerp through GOA project Solarpaint. Funding for the TopSPIN precession system under grant AUHA13009, as well as for the Qu-Ant-EM microscope, is acknowledged from the HERCULES Foundation. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (F.R.S.-FNRS). (ROMEO:green; preprint:; postprint:can ; pdfversion:can); saraecas; ECAS_Sara; |
Approved |
Most recent IF: 2.654 |
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| |
Call Number |
EMAT @ emat @c:irua:153737UA @ admin @ c:irua:153737 |
Serial |
5064 |
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| Permanent link to this record |
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Author |
Baly, L.; Quesada, I.; Murray, A.S.; Martin, G.; van Espen, P.; Arteche, R.; Jain, M. |
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| |
Title |
Modeling the charge deposition in quartz grains during natural irradiation and its influence on the optically stimulated luminescence signal |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Radiation Measurements |
Abbreviated Journal |
Radiat Meas |
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| |
Volume |
142 |
Issue |
|
Pages |
106564 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
The rate of charge deposition in quartz grains irradiated in natural conditions is computed by radiation transport modeling. Quartz luminescence models are modified with the addition of the resulting charge deposition term, and the influence of this process on the optically stimulated luminescence (OSL) signal is analyzed. The results indicate that the charge deposition occurring in the quartz grain during the time of residence within rock could lead to the depletion of trapped holes in the recombination centres. For the two different quartz models investigated here, complete depletion is expected to occur for rock ages between 500 Ma and 1100 Ma. It is predicted that for sedimentary quartz derived from such rocks, the OSL signal is dominated by the slow component. It was also found that the shape and saturation level of the natural sensitivity-corrected dose response curve (DRC) of quartz is affected by the charge deposition; specifically, a linear reduction of the saturation level with the age of the rock is observed. |
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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 |
000639160300003 |
Publication Date |
2021-03-18 |
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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 |
1350-4487 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.442 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 1.442 |
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| |
Call Number |
UA @ admin @ c:irua:178307 |
Serial |
8265 |
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| Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K. |
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| |
Title |
Commensurability Effects in Viscosity of Nanoconfined Water |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
10 |
Issue |
10 |
Pages |
3685-3692 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as compared to that expected from macroscopic hydrodynamics. This phenomenon is usually described in terms of a relatively large slip length, which is in turn defined by such microscopic properties as the friction between water and capillary surfaces and the viscosity of water. We show that the viscosity of water and, therefore, its flow rate are profoundly affected by the layered structure of confined water if the capillary size becomes less than 2 nm. To this end, we study the structure and dynamics of water confined between two parallel graphene layers using equilibrium molecular dynamics simulations. We find that the shear viscosity is not only greatly enhanced for subnanometer capillaries, but also exhibits large oscillations that originate from commensurability between the capillary size and the size of water molecules. Such oscillating behavior of viscosity and, consequently, the slip length should be taken into account in designing and studying graphene-based and similar membranes for desalination and filtration. |
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Address |
School of Physics and Astronomy, University of Manchester , Manchester M13 9PL, United Kingdom |
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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 |
English |
Wos |
000372855400073 |
Publication Date |
2016-02-16 |
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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 |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.942 |
Times cited |
160 |
Open Access |
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| |
Notes |
; M.N.A. was support by Shahid Rajaee Teacher Training University under contract number 29605. ; |
Approved |
Most recent IF: 13.942 |
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| |
Call Number |
c:irua:133237 |
Serial |
4012 |
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| Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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| |
Title |
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption |
Type |
A1 Journal Article;plasma catalysis |
| |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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| |
Volume |
54 |
Issue |
39 |
Pages |
394004 |
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Keywords |
A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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| |
Abstract |
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis. |
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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 |
|
Wos |
000674464100001 |
Publication Date |
2021-09-30 |
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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 |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. |
Approved |
Most recent IF: 2.588 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:179830 |
Serial |
6808 |
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| Permanent link to this record |
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Author |
Neira, I.S.; Kolen'ko, Y.V.; Lebedev, O.I.; Van Tendeloo, G.; Gupta, H.S.; Matsushita, N.; Yoshimura, M.; Guitian, F. |
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| |
Title |
Rational synthesis of a nanocrystalline calcium phosphate cement exhibiting rapid conversion to hydroxyapatite |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Materials science and engineering: part C: biomimetic materials |
Abbreviated Journal |
Mat Sci Eng C-Mater |
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Volume |
29 |
Issue |
7 |
Pages |
2124-2132 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The rational synthesis, comprehensive characterization, and mechanical and micromechanical properties of a calcium phosphate cement are presented. Hydroxyapatite cement biomaterial was synthesized from reactive sub-micrometer-sized dicalcium phosphate dihydrate and tetracalcium phosphate via a dissolution-precipitation reaction using water as the liquid phase. As a result nanostructured, Ca-deficient and carbonated B-type hydroxyapatite is formed. The cement shows good processibility, sets in 22 ± 2 min and entirely transforms to the end product after 6 h of setting reaction, one of the highest conversion rates among previously reported for calcium phosphate cements based on dicalcium and tetracalcium phosphates. The combination of all elucidated physical-chemical traits leads to an essential bioactivity and biocompatibility of the cement, as revealed by in vitro acellular simulated body fluid and cell culture studies. The compressive strength of the produced cement biomaterial was established to be 25 ± 3 MPa. Furthermore, nanoindentation tests were performed directly on the cement to probe its local elasticity and plasticity at sub-micrometer/micrometer level. The measured elastic modulus and hardness were established to be Es = 23 ± 3.5 and H = 0.7 ± 0.2 GPa, respectively. These values are in close agreement with those reported in literature for trabecular and cortical bones, reflecting good elastic and plastic coherence between synthesized cement biomaterial and human bones. |
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| |
Address |
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Corporate Author |
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Thesis |
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|
| |
Publisher |
|
Place of Publication |
Lausanne |
Editor |
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|
| |
Language |
|
Wos |
000270159200008 |
Publication Date |
2009-04-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0928-4931; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.164 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
Esteem 026019 |
Approved |
Most recent IF: 4.164; 2009 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:79312 |
Serial |
2812 |
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| Permanent link to this record |
| |
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| |
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
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| |
Title |
Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Chemical vapor deposition |
Abbreviated Journal |
Chem Vapor Depos |
|
| |
Volume |
14 |
Issue |
7/8 |
Pages |
213-223 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made. |
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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 |
Weinheim |
Editor |
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| |
Language |
|
Wos |
000259302700008 |
Publication Date |
2008-08-18 |
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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 |
0948-1907;1521-3862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.333 |
Times cited |
25 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.333; 2008 IF: 1.483 |
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| |
Call Number |
UA @ lucian @ c:irua:70001 |
Serial |
2177 |
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| Permanent link to this record |
| |
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| |
|
Author |
Roesler, C.; Dissegna, S.; Rechac, V.L.; Kauer, M.; Guo, P.; Turner, S.; Ollegott, K.; Kobayashi, H.; Yamamoto, T.; Peeters, D.; Wang, Y.; Matsumura, S.; Van Tendeloo, G.; Kitagawa, H.; Muhler, M.; Llabres i Xamena, F.X.; Fischer, R.A. |
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| |
Title |
Encapsulation of bimetallic metal nanoparticles into robust zirconium-based metal-organic frameworks : evaluation of the catalytic potential for size-selective hydrogenation |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Chemistry: a European journal |
Abbreviated Journal |
Chem-Eur J |
|
| |
Volume |
23 |
Issue |
15 |
Pages |
3583-3594 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The realization of metal nanoparticles (NPs) with bimetallic character and distinct composition for specific catalytic applications is an intensively studied field. Due to the synergy between metals, most bimetallic particles exhibit unique properties that are hardly provided by the individual monometallic counterparts. However, as small-sized NPs possess high surface energy, agglomeration during catalytic reactions is favored. Sufficient stabilization can be achieved by confinement of NPs in porous support materials. In this sense, metal-organic frameworks (MOFs) in particular have gained a lot of attention during the last years; however, encapsulation of bimetallic species remains challenging. Herein, the exclusive embedding of preformed core-shell PdPt and RuPt NPs into chemically robust Zr-based MOFs is presented. Microstructural characterization manifests partial retention of the core-shell systems after successful encapsulation without harming the crystallinity of the microporous support. The resulting chemically robust NP@UiO-66 materials exhibit enhanced catalytic activity towards the liquid-phase hydrogenation of nitrobenzene, competitive with commercially used Pt on activated carbon, but with superior size-selectivity for sterically varied substrates. |
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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 |
Weinheim |
Editor |
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| |
Language |
|
Wos |
000397502900010 |
Publication Date |
2016-12-06 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0947-6539 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.317 |
Times cited |
13 |
Open Access |
Not_Open_Access |
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| |
Notes |
; This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft (DFG). ; |
Approved |
Most recent IF: 5.317 |
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| |
Call Number |
UA @ lucian @ c:irua:142485 |
Serial |
4653 |
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| Permanent link to this record |
| |
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| |
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Author |
Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M. |
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| |
Title |
Clogging and unclogging of hydrocarbon-contaminated nanochannels |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
|
| |
Volume |
13 |
Issue |
49 |
Pages |
11454-11463 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments. |
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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 |
000893147700001 |
Publication Date |
2022-12-05 |
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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 |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
5.7 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 5.7 |
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| |
Call Number |
UA @ admin @ c:irua:192815 |
Serial |
7263 |
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| Permanent link to this record |
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| |
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Author |
Sabani, D.; Bacaksiz, C.; Milošević, M.V. |
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| |
Title |
Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
102 |
Issue |
1 |
Pages |
014457-14458 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites. |
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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 |
000554409500002 |
Publication Date |
2020-07-31 |
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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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
|
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| |
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp (TOPBOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO-Vlaanderen) and the Flemish Government, Department EWI. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:171203 |
Serial |
6448 |
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| Permanent link to this record |
| |
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| |
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Author |
Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. |
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| |
Title |
Axion insulator states in a topological insulator proximitized to magnetic insulators : a tight-binding characterization |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Physical review materials |
Abbreviated Journal |
|
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| |
Volume |
6 |
Issue |
7 |
Pages |
074205-74208 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator. |
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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 |
000832387000006 |
Publication Date |
2022-07-21 |
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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 |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.4 |
Times cited |
4 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.4 |
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| |
Call Number |
UA @ admin @ c:irua:189498 |
Serial |
7130 |
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| Permanent link to this record |
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| |
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Author |
Adhami Sayad Mahaleh, M.; Narimisa, M.; Nikiforov, A.; Gromov, M.; Gorbanev, Y.; Bitar, R.; Morent, R.; De Geyter, N. |
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| |
Title |
Nitrogen Oxidation in a Multi-Pin Plasma System in the Presence and Absence of a Plasma/Liquid Interface |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
Applied Sciences |
Abbreviated Journal |
Applied Sciences |
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| |
Volume |
13 |
Issue |
13 |
Pages |
7619 |
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| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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| |
Abstract |
The recent energy crisis revealed that there is a strong need to replace hydrocarbon-fueled industrial nitrogen fixation processes by alternative, more sustainable methods. In light of this, plasma-based nitrogen fixation remains one of the most promising options, considering both theoretical and experimental aspects. Lately, plasma interacting with water has received considerable attention in nitrogen fixation applications as it can trigger a unique gas- and liquid-phase chemistry. Within this context, a critical exploration of plasma-assisted nitrogen fixation with or without water presence is of great interest with an emphasis on energy costs, particularly in plasma reactors which have potential for large-scale industrial application. In this work, the presence of water in a multi-pin plasma system on nitrogen oxidation is experimentally investigated by comparing two pulsed negative DC voltage plasmas in metal–metal and metal–liquid electrode configurations. The plasma setups are designed to create similar plasma properties, including plasma power and discharge regime in both configurations. The system energy cost is calculated, considering nitrogen-containing species generated in gas and liquid phases as measured by a gas analyzer, nitrate sensor, and a colorimetry method. The energy cost profile as a function of specific energy input showed a strong dependency on the plasma operational frequency and the gas flow rate, as a result of different plasma operation regimes and initiated reverse processes. More importantly, the presence of the plasma/liquid interface increased the energy cost up to 14 ± 8%. Overall, the results showed that the presence of water in the reaction zone has a negative impact on the nitrogen fixation process. |
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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 |
001031217300001 |
Publication Date |
2023-06-28 |
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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 |
2076-3417 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
NITROPLASM FWO-FNRS Excellence of Science, 30505023 ; European Union-NextGenerationEU, G0G2322N ; |
Approved |
Most recent IF: 2.7; 2023 IF: 1.679 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:198153 |
Serial |
8802 |
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| Permanent link to this record |
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| |
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Author |
Recham, N.; Casas-Cabanas, M.; Cabana, J.; Grey, C.P.; Jumas, J.-C.; Dupont, L.; Armand, M.; Tarascon, J.-M. |
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| |
Title |
Formation of a complete solid solution between the triphylite and fayalite olivine structures |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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| |
Volume |
20 |
Issue |
21 |
Pages |
6798-6809 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The recent infatuation for LiFePO4 as positive electrode material in Li-ion batteries has prompted a renewed interest in olivine-type structures, with a view to enhance their conduction proper-ties. We show that the dual substitution of Li for Fe and of P for Si in the olivine LiFePO4 phase leads to a complete solid solution Li1-xFe1+xP1-xSixO4 as deduced from combined X-ray diffraction, Mossbauer, and NMR experiments. Our findings challenge the common belief that the anionic network cannot be substituted. Moreover. it is found that such a substitution promotes Li intersite mixing between the olivine M1 and M2 sites. Such mixing, together with the worsening of the conducting properties of the dually substituted samples, is believed to be responsible for the poor electrochemical performances of the member's series. Beyond x = 0.20, the samples were electrochemically inactive. While the current materials are disappointing application-wise, such a study provides clues to the rich chemistry remaining to be unveiled with olivine-type structures in particular and polyanionic compounds in general. |
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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 |
000260658100036 |
Publication Date |
2008-10-22 |
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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 |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.466 |
Times cited |
35 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 9.466; 2008 IF: 5.046 |
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| |
Call Number |
UA @ lucian @ c:irua:103082 |
Serial |
1255 |
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| Permanent link to this record |
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| |
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Author |
Perez, A.J.; Batuk, D.; Saubanère, M.; Rousse, G.; Foix, D.; Mc Calla, E.; J. Berg, E.; Dugas, R.; van den Bos, K. H. W.; Doublet, M.-L.; Gonbeau, D.; Abakumov, A.M.; Van Tendeloo, G.; Tarascon, J.-M. |
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| |
Title |
Strong oxygen participation in the redox governing the structural and electrochemical properties of Na-rich layered oxide Na2IrO3 |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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| |
Volume |
28 |
Issue |
28 |
Pages |
8278-8288 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The recent revival of the Na-ion battery concept has prompted intense activities in the search for new Na-based layered oxide positive electrodes. The largest capacity to date was obtained for a Na-deficient layered oxide that relies on cationic redox processes only. To go beyond this limit, we decided to chemically manipulate these Na-based layered compounds in a way to trigger the participation of the anionic network. We herein report the electrochemical properties of a Na-rich phase Na2IrO3, which can reversibly cycle 1.5 Na+ per formula unit while not suffering from oxygen release nor cationic migrations. Such large capacities, as deduced by complementary XPS, X-ray/neutron diffraction and transmission electron microscopy measurements, arise from cumulative cationic and anionic redox processes occurring simultaneously at potentials as low as 3.0 V. The inability to remove more than 1.5 Na+ is rooted in the formation of an O1-type phase having highly stabilized Na sites as confirmed by DFT calculations, which could rationalize as well the competing metal/oxygen redox processes in Na2IrO3. This work will help to define the most fertile directions in the search for novel high energy Na-rich materials based on more sustainable elements than Ir. |
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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 |
000388914500021 |
Publication Date |
2016-10-17 |
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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 |
0897-4756 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.466 |
Times cited |
45 |
Open Access |
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| |
Notes |
The authors thank Montse Casas-Cabanas and Marine Reynaud for discussions about the FAULTS program, Sandra Van Aert for her great help in guiding us towards the use of the statistical parameter estimation method for establishing the O-O histogram, and Thomas Hansen and Vladimir Pomjakushin for their precious help in neutron diffraction experiments. This work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland, and at Institut Laue Langevin, Grenoble, France. Use of the 11-BM mail service of the APS at Argonne National Laboratory was supported by the U.S. department of Energy under contract No. DE-AC02-06CH11357 and is greatly acknowledged. |
Approved |
Most recent IF: 9.466 |
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| |
Call Number |
EMAT @ emat @ c:irua:135994 |
Serial |
4287 |
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| Permanent link to this record |
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| |
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Author |
Schattschneider, P.; Ennen, I.; Stoger-Pollach, M.; Verbeeck, J.; Mauchamp, V.; Jaouen, M. |
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| |
Title |
Real space maps of magnetic moments on the atomic scale: theory and feasibility |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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| |
Volume |
110 |
Issue |
8 |
Pages |
1038-1041 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The recently discovered EMCD technique (energy loss magnetic chiral dichroism) can detect atom specific magnetic moments with nanometer resolution, exploiting the spin selectivity of electronic transitions in energy loss spectroscopy. Yet, direct imaging of magnetic moments on the atomic scale is not possible. In this paper we present an extension of EMCD that can overcome this limit. As a model system we chose bcc Fe. We present image simulations of the L3 white line signal, based on the kinetic equation for the density matrix of the 200 kV probe electron. With actual progress in instrumentation (high brightness sources, aberration corrected lenses) this technique should allow direct imaging of spin moments on the atomic scale. |
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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 |
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| |
Language |
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Wos |
000281216600016 |
Publication Date |
2009-12-07 |
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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 |
|
|
| |
ISSN |
0304-3991; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.843 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
--- |
Approved |
Most recent IF: 2.843; 2010 IF: 2.063 |
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| |
Call Number |
UA @ lucian @ c:irua:84439UA @ admin @ c:irua:84439 |
Serial |
2830 |
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Author |
Raveau, B.; Michel, C.; Hervieu, M.; Van Tendeloo, G.; Maignan, A. |
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Title |
Stabilization of mercury-based superconductors by foreign cations |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Annales de chimie (1914)
T2 – 4th North-African Materials Science Symposium (JMSM 94), NOV 23-24, 1994, CASABLANCA, MOROCCO |
Abbreviated Journal |
4th North-African Materials Science Symposium (JMSM 94), NOV 23-24, 1994, CASABLANCA, MOROCCO |
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Volume |
19 |
Issue |
7-8 |
Pages |
487-492 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The recently discovered superconducting mercury-based cuprates HgBa2Can-1CunO2n+2+delta have proved difficult to synthesize as single phases and are sensitive to environment (CO2, moisture). The present paper gives an overview of new series mercury based superconductors, whose stabilisation is based on the fact that a foreign cation with a higher valency than Hg(II) must be introduced in the mercury layers, in order to fill up partially the oxygen vacancies of these layers. By this method, several new series of superconductors involving strontium instead of barium with critical temperatures ranging from 27 K to 95 K have been isolated : Hg0.5Bi0.5Sr2-xLaxCuO4+delta, Hg(0.5)Bi(0.5)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R Y, Nd, Pr), Pb0.7Hg0.3Sr2-xLaxCuO4+delta, Pb(0.7)Hg(0.3)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R = Y, Nd) Hg(1-x)Pr(x)Sr(2)A(1-x')Pr(x') Cu2O6+delta (A = Sr, Ca), Pb0.7Hg0.3Sr2Cu2CO3O7 and Hg1-xCrxSr2CuO4+delta. The behaviour of the praseodymium cuprates that exhibit a rather sharp transition and reach a Tc of 85 K is especially discussed. A method to synthesize new ''Ba-Hg'' superconducting cuprates with the 1212 structure at normal pressure with a Tc up to 110 K is also presented. |
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Place of Publication |
Paris |
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Wos |
A1994RC75300027 |
Publication Date |
0000-00-00 |
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Edition |
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ISSN |
0151-9107 |
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 |
2 |
Open Access |
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Notes |
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Approved |
PHYSICS, APPLIED 28/145 Q1 # |
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Call Number |
UA @ lucian @ c:irua:104472 |
Serial |
3137 |
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Author |
Radepont, M.; Coquinot, Y.; Janssens, K.; Ezrati, J.-J.; de Nolf, W.; Cotte, M. |
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Title |
Thermodynamic and experimental study of the degradation of the red pigment mercury sulfide |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
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Volume |
30 |
Issue |
3 |
Pages |
599-612 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The red pigment mercury sulfide, called cinnabar or vermilion, is well known to suffer from an alteration giving rise to a grey, grey-white or black color at the surface of degraded works of art. This phenomenon can dramatically affect the esthetical value of artworks. This work aims at assessing the factors (light, halides) influencing the instability of red mercury sulfide and understanding (by combining thermodynamic and experimental approaches) the chemical equilibria governing the formation and evolution of the different degradation compounds. From the thermodynamic study of the Hg-S-Cl-H2O system, it was concluded that Hg(0), Hg3S2Cl2, and Hg2Cl2 can be formed from the reaction of alpha-HgS with ClO(g). In the second part, the artificial ageing experiments presented were carried out on model samples following the conditions assessed in the first part, in order to reproduce natural ageing observed on red mercury sulfide. Similarly to degradation compounds detected on original works of art, mercury chlorine compounds such as calomel (Hg2Cl2) and corderoite (alpha-Hg3S2Cl2) were identified on the surface of alpha-HgS model samples, when exposed to light and a sodium hypochlorite solution. Sulfates were detected as well, and more particularly gypsum (CaSO4 center dot 2H(2)O) when Ca was originally present in the model sample. The relationship between color and composition is discussed as well. |
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Wos |
000350650800005 |
Publication Date |
2015-01-02 |
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ISSN |
0267-9477 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.379 |
Times cited |
26 |
Open Access |
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Notes |
; The authors gratefully acknowledge the ESRF for granting beamtime under proposal no. EC720. Michel Dubus is thanked for providing precious advices concerning ageing protocols. This research was supported by Belgian Science Policy project S2-ART (BELSPO S4DA), the GOA “SOLARPAINT” (Research Fund University of Antwerp, Belgium) and FWO (Brussels, Belgium) projects no. G.0C12.13, G.0704.08 and G.01769.09. ; |
Approved |
Most recent IF: 3.379; 2015 IF: 3.466 |
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Call Number |
UA @ admin @ c:irua:125474 |
Serial |
5877 |
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