| Records |
| Author |
da Pieve, F.; Hogan, C.; Lamoen, D.; Verbeeck, J.; Vanmeert, F.; Radepont, M.; Cotte, M.; Janssens, K.; Gonze, X.; Van Tendeloo, G. |
| Title |
Casting light on the darkening of colors in historical paintings |
Type |
A1 Journal article |
Year  |
2013 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
111 |
Issue |
20 |
Pages |
208302-208305 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The degradation of colors in historical paintings affects our cultural heritage in both museums and archeological sites. Despite intensive experimental studies, the origin of darkening of one of the most ancient pigments known to humankind, vermilion (α-HgS), remains unexplained. Here, by combining many-body theoretical spectroscopy and high-resolution microscopic x-ray diffraction, we clarify the composition of the damaged paint work and demonstrate possible physicochemical processes, induced by illumination and exposure to humidity and air, that cause photoactivation of the original pigment and the degradation of the secondary minerals. The results suggest a new path for the darkening process which was never considered by previous studies and prompt a critical examination of their findings. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000327244500003 |
Publication Date |
2013-11-15 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
30 |
Open Access |
|
| Notes |
Vortex; ERC FP7; COUNTATOMS; ECASJO_; |
Approved |
Most recent IF: 8.462; 2013 IF: 7.728 |
| Call Number |
UA @ lucian @ c:irua:111396UA @ admin @ c:irua:111396 |
Serial |
287 |
| Permanent link to this record |
| |
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| |
| Author |
Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G. |
| Title |
Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
| Volume |
210 |
Issue |
10 |
Pages |
1976-1984 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters. |
| 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 |
000329299700025 |
Publication Date |
2013-10-18 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1862-6300; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.775 |
Times cited |
37 |
Open Access |
|
| Notes |
262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES |
Approved |
Most recent IF: 1.775; 2013 IF: 1.525 |
| Call Number |
UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821 |
Serial |
41 |
| Permanent link to this record |
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| |
| Author |
da Pieve, F.; Di Matteo, S.; Rangel, T.; Giantomassi, M.; Lamoen, D.; Rignanese, G.-M.; Gonze, X. |
| Title |
Origin of magnetism and quasiparticles properties in Cr-doped TiO2 |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
110 |
Issue |
13 |
Pages |
136402-136405 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity states and the band gaps in satisfying agreement with experiments. Because of the different topological coordinations of Cr-Cr bonds in the ground states of rutile and anatase, superexchange interactions induce either ferromagnetic or antiferromagnetic couplings of Cr ions. In Cr-doped anatase, this interaction leads to a new mechanism which stabilizes a (nonrobust) ferromagnetic ground state, in keeping with experimental evidence, without the need to invoke F-center exchange. The interplay between structural defects and vacancies in contributing to the superexchange is also unveiled. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000316683500014 |
Publication Date |
2013-03-25 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
|
Edition |
|
| ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
15 |
Open Access |
|
| Notes |
Goa; Iwt |
Approved |
Most recent IF: 8.462; 2013 IF: 7.728 |
| Call Number |
UA @ lucian @ c:irua:107281 |
Serial |
2524 |
| Permanent link to this record |
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| |
| Author |
Gotter, R.; Fratesi, G.; Bartynski, R.A.; da Pieve, F.; Offi, F.; Ruocco, A.; Ugenti, S.; Trioni, M.I.; Brivio, G.P.; Stefani, G. |
| Title |
Spin-dependent on-site electron correlations and localization in itinerant f erromagnets |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
109 |
Issue |
12 |
Pages |
126401 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Spin selectivity in angle-resolved Auger photoelectron coincidence spectroscopy (AR-APECS) is used to probe electron correlation in ferromagnetic thin films. In particular, exploiting the AR-APECS capability to discriminate Auger electron emission events characterized by valence hole pairs created either in the high or in the low total spin state, a strong correlation effect in the Fe M2,3VV Auger line shape (measured in coincidence with the Fe 3p photoelectrons) of Fe/Cu(001) thin films is detected and ascribed to interactions within the majority spin subband. Such an assignment follows from a close comparison of the experimental AR-APECS line shapes with the predictions of a model based on spin polarized density functional theory and the Cini-Sawatzky approach. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| Language |
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Wos |
000308877000002 |
Publication Date |
2012-09-21 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
9 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.462; 2012 IF: 7.943 |
| Call Number |
UA @ lucian @ c:irua:101841 |
Serial |
3084 |
| Permanent link to this record |
| |
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| |
| Author |
Turner, S.; Lu, Y.-G.; Janssens, S.D.; da Pieve, F.; Lamoen, D.; Verbeeck, J.; Haenen, K.; Wagner, P.; Van Tendeloo, G. |
| Title |
Local boron environment in B-doped nanocrystalline diamond films |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
4 |
Issue |
19 |
Pages |
5960-5964 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Thin films of heavily B-doped nanocrystalline diamond (B:NCD) have been investigated by a combination of high resolution annular dark field scanning transmission electron microscopy and spatially resolved electron energy-loss spectroscopy performed on a state-of-the-art aberration corrected instrument to determine the B concentration, distribution and the local B environment. Concentrations of [similar]1 to 3 at.% of boron are found to be embedded within individual grains. Even though most NCD grains are surrounded by a thin amorphous shell, elemental mapping of the B and C signal shows no preferential embedding of B in these amorphous shells or in grain boundaries between the NCD grains, in contrast with earlier work on more macroscopic superconducting polycrystalline B-doped diamond films. Detailed inspection of the fine structure of the boron K-edge and comparison with density functional theory calculated fine structure energy-loss near-edge structure signatures confirms that the B atoms present in the diamond grains are substitutional atoms embedded tetrahedrally into the diamond lattice. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
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| Language |
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Wos |
000308705900026 |
Publication Date |
2012-08-09 |
| 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;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.367 |
Times cited |
39 |
Open Access |
|
| Notes |
FWO G056810N; GOA XANES meets ELNES; 246791 COUNTATOMS; Hercules; 262348 ESMI; Methusalem Nano |
Approved |
Most recent IF: 7.367; 2012 IF: 6.233 |
| Call Number |
UA @ lucian @ c:irua:101227UA @ admin @ c:irua:101227 |
Serial |
1825 |
| Permanent link to this record |
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| |
| Author |
Sébilleau, D.; Natoli, C.; Gavaza, G.M.; Zhao, H.; da Pieve, F.; Hatada, K. |
| Title |
MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
| Volume |
182 |
Issue |
12 |
Pages |
2567-2579 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| Language |
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Wos |
000295769700014 |
Publication Date |
2011-07-28 |
| 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 |
0010-4655; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.936 |
Times cited |
6 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
| Call Number |
UA @ lucian @ c:irua:93288 |
Serial |
2208 |
| Permanent link to this record |
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| |
| Author |
Krüger, P.; da Pieve, F.; Osterwalder, J. |
| Title |
Real-space multiple scattering method for angle-resolved photoemission and valence-band photoelectron diffraction and its application to Cu(111) |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
83 |
Issue |
11 |
Pages |
115437,1-115437,8 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
A computational method is presented for angle-resolved photoemission spectra (ARPES) and photoelectron diffraction (PED) in the ultraviolet regime. The one-step model is employed and both initial valence and final continuum states are calculated using the finite-cluster, real-space multiple scattering method. Thereby the approach is versatile and provides a natural link to core-level PED. The method is applied to the Cu(111) valence band and good agreement with experiment is found for both ARPES spectra and PED patterns. When the PED patterns are integrated over a filled band of a single-orbital symmetry, such as Cu-3d, we show, both numerically and analytically, that the exact theory with delocalized initial states can be replaced by the much simpler, core-level-type theory where the initial states are taken as localized. |
| 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 |
000288594500005 |
Publication Date |
2011-03-22 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
| Call Number |
UA @ lucian @ c:irua:89599 |
Serial |
2831 |
| Permanent link to this record |
