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Records |
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Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
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Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
Volume |
19 |
Issue |
34 |
Pages |
22870-22876 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000408671600026 |
Publication Date |
2017-08-01 |
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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 |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. |
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Title |
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
|
Volume |
7 |
Issue |
7 |
Pages |
4453-4459 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate. |
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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 |
000393751300030 |
Publication Date |
2017-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
9 |
Open Access |
OpenAccess |
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 3.108 |
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Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
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Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
41 |
Pages |
415503 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000324920400011 |
Publication Date |
2013-09-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
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Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000382109300040 |
Publication Date |
2016-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
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|
Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
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Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
687 |
Issue |
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Pages |
188-193 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000412453700030 |
Publication Date |
2017-09-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
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|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 1.815 |
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Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
Permanent link to this record |
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Author |
Dabaghmanesh, S. |
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Title |
Atomistic modeling of the structural and electronic properties of Cr-based oxides and their potential application as TCO materials |
Type |
Doctoral thesis |
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Year |
2017 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Antwerpen |
Editor |
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Language |
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Wos |
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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 |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:146070 |
Serial |
4738 |
Permanent link to this record |
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Author |
da Silva, R.M.; Milošević, M.V.; Shanenko, A.A.; Peeters, F.M.; Albino Aguiar, J. |
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Title |
Giant paramagnetic Meissner effect in multiband superconductors |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
5 |
Issue |
5 |
Pages |
12695 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Superconductors, ideally diamagnetic when in the Meissner state, can also exhibit paramagnetic behavior due to trapped magnetic flux. In the absence of pinning such paramagnetic response is weak, and ceases with increasing sample thickness. Here we show that in multiband superconductors paramagnetic response can be observed even in slab geometries, and can be far larger than any previous estimate – even multiply larger than the diamagnetic Meissner response for the same applied magnetic field. We link the appearance of this giant paramagnetic response to the broad crossover between conventional Type-I and Type-II superconductors, where Abrikosov vortices interact non-monotonically and multibody effects become important, causing unique flux configurations and their locking in the presence of surfaces. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language |
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Wos |
000359143700001 |
Publication Date |
2015-08-05 |
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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 |
2045-2322; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
25 |
Open Access |
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Notes |
; This work was supported by the Brazilian science agencies CAPES (PNPD 223038.003145/2011-00), CNPq (307552/2012-8, 141911/2012-3, and APV-4 02937/ 2013-9), and FACEPE (APQ-0202-1.05/10 and BCT-0278-1.05/11), the Flemish Science Foundation (FWO-Vl), and by the CNPq-FWO cooperation programme (CNPq 490297/2009-9). R.M.S. acknowledges support from the SRS PhD+ program of the University Cooperation for Development of the Flemish Interuniversity Council (VLIR-UOS). M.V.M. acknowledges support from CNPq (APV-4 02937/2013-9), FACEPE (APV-0034-1.05/14), and CAPES (BEX1392/11-5). ; |
Approved |
Most recent IF: 4.259; 2015 IF: 5.578 |
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Call Number |
c:irua:127212 |
Serial |
1339 |
Permanent link to this record |
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Author |
da Silva, R.M.; Milošević, M.V.; Dominguez, D.; Peeters, F.M.; Albino Aguiar, J. |
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Title |
Distinct magnetic signatures of fractional vortex configurations in multiband superconductors |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
105 |
Issue |
23 |
Pages |
232601 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Vortices carrying fractions of a flux quantum are predicted to exist in multiband superconductors, where vortex core can split between multiple band-specific components of the superconducting condensate. Using the two-component Ginzburg-Landau model, we examine such vortex configurations in a two-band superconducting slab in parallel magnetic field. The fractional vortices appear due to the band-selective vortex penetration caused by different thresholds for vortex entry within each band-condensate, and stabilize near the edges of the sample. We show that the resulting fractional vortex configurations leave distinct fingerprints in the static measurements of the magnetization, as well as in ac dynamic measurements of the magnetic susceptibility, both of which can be readily used for the detection of these fascinating vortex states in several existing multiband superconductors. (C) 2014 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000346266000066 |
Publication Date |
2014-12-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951;1077-3118; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
22 |
Open Access |
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|
Notes |
; This work was supported by the Brazilian science agencies CAPES (Grant No. PNPD 223038.003145/2011-00), CNPq (Grant Nos. 307552/2012-8, 141911/2012-3, and APV-4 02937/2013-9), and FACEPE (Grant Nos. APQ-0202-1.05/10 and BCT-0278-1.05/ 11), the Research Foundation Flanders (FWO-Vlaanderen), and by the CNPq-FWO cooperation programme (CNPq Grant No. 490297/2009-9). D.D. acknowledges support from CONICET, CNEA, and ANPCyT-PICT2011-1537. The authors thank A. A. Shanenko for extensive discussions on the topic. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
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Call Number |
UA @ lucian @ c:irua:122775 |
Serial |
742 |
Permanent link to this record |
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Author |
da Silva, A.T.; Legrand, S.; van der Snickt, G.; Featherstone, R.; Janssens, K.; Bottinelli, G. |
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Title |
MA-XRF imaging on Rene Magritte's La condition humaine : insights into the artist's palette and technique and the discovery of a third quarter of La pose enchantee |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Heritage science |
Abbreviated Journal |
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Volume |
5 |
Issue |
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Pages |
37 |
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Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Magritte's composition La condition humaine, 1935 was found to conceal under its paint layers an entire quarter of a lost composition by the artist, until recently only known from a small black/white catalogue illustration-La pose enchantee, 1927. This study is the latest contribution to the discovery of the artist's missing painting, now known to have been cut into four parts and re-used by Magritte as the support for new compositions. Non-destructive analytical and examination methods and specifically macroscopic X-ray fluorescence (MAXRF) scanning and conventional X-ray radiography (XRR) were the two non-destructive analytical and examination methods used to study both compositions and add to the existing knowledge on the artist's palette during both periods. The first method is capable of identifying the presence and the distribution of key chemical elements present in artists' materials. In some instances elemental mapping provided useful information on the hidden painting, but conventional X-ray radiography (XRR) enabled a better visualisation of the form and paint application of the underlying composition. Furthermore, the turnover edges of the canvas reveal after over 80 years the artist's palette directly to the viewer. Additional XRF scanning of this exposed paint has confirmed and added to the existing research published to date of this lost painting, including a proposed colour reconstruction, but at the same time highlighting the need for further analytical research involving both non-destructive point analysis and the use of paint samples. |
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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 |
000410413500001 |
Publication Date |
2017-08-04 |
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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 |
2050-7445 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
7 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:145695 |
Serial |
5696 |
Permanent link to this record |
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Author |
da Silva, A.L.C.; Candido, L.; Teixeira Rabelo, J.N.; Hai, G.-Q.; Peeters, F.M. |
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Title |
Anharmonic effects on thermodynamic properties of a graphene monolayer |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
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Volume |
107 |
Issue |
5 |
Pages |
56004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We extend the unsymmetrized self-consistent-field method (USF) for anharmonic crystals to layered non-Bravais crystals to investigate structural, dynamical and thermodynamic properties of a free-standing graphene monolayer. In this theory, the main anharmonicity of the crystal lattice has been included and the quantum corrections are taken into account in an h-expansion for the one-particle density matrix. The obtained result for the thermal expansion coefficient (TEC) of graphene shows a strong temperature dependence and agrees with experimental results by Bao et al. (Nat. Nanotechnol., 4 (2009) 562). The obtained value of TEC at room temperature (300 K) is -6.4 x 10(- 6) K- 1 and it becomes positive for T > T-alpha = 358K. We find that quantum effects are significant for T < 1000 K. The interatomic distance, effective amplitudes of the graphene lattice vibrations, adiabatic and isothermal bulk moduli, isobaric and isochoric heat capacities are also calculated and their temperature dependences are determined. Copyright (C) EPLA, 2014 |
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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 |
Paris |
Editor |
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Language |
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Wos |
000341559900020 |
Publication Date |
2014-09-05 |
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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 |
0295-5075;1286-4854; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.957 |
Times cited |
23 |
Open Access |
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|
Notes |
; This research was supported by the Brazilian agencies CNPq, FAPEG and FAPESP, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 1.957; 2014 IF: 2.095 |
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Call Number |
UA @ lucian @ c:irua:119289 |
Serial |
118 |
Permanent link to this record |
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Author |
da Pieve, F.; Hogan, C.; Lamoen, D.; Verbeeck, J.; Vanmeert, F.; Radepont, M.; Cotte, M.; Janssens, K.; Gonze, X.; Van Tendeloo, G. |
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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 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000327244500003 |
Publication Date |
2013-11-15 |
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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 |
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 |
|
|
|
|
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. |
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Address |
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
Language |
|
Wos |
000316683500014 |
Publication Date |
2013-03-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
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 |
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 |
|
|
|
|
Author |
da Costa; Zarenia, M.; Chaves, A.; Pereira, J.M., Jr.; Farias, G.A.; Peeters, F.M. |
|
Title |
Hexagonal-shaped monolayer-bilayer quantum disks in graphene : a tight-binding approach |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
Volume |
94 |
Issue |
94 |
Pages |
035415 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Using the tight-binding approach, we investigate confined states in two different hybrid monolayer-bilayer systems: (i) a hexagonal monolayer area surrounded by bilayer graphene in the presence of a perpendicularly applied electric field and (ii) a hexagonal bilayer graphene dot surrounded by monolayer graphene. The dependence of the energy levels on dot size and external magnetic field is calculated. We find that the energy spectrum for quantum dots with zigzag edges consists of states inside the gap which range from dot-localized states, edge states, to mixed states coexisting together, whereas for dots with armchair edges, only dot-localized states are observed. |
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Address |
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Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000379502200008 |
Publication Date |
2016-07-11 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
|
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas No. 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation, under the process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, the Brazilian Program Science Without Borders (CsF), and the Lemann Foundation. ; |
Approved |
Most recent IF: 3.836 |
|
Call Number |
UA @ lucian @ c:irua:134947 |
Serial |
4190 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, W.B.; Peeters, F.M. |
|
Title |
Diagonalization of the generalized Feynman bipolaron model in a magnetic field |
Type |
A1 Journal article |
|
Year |
1995 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
Volume |
7 |
Issue |
|
Pages |
1293-1304 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
A1995QJ24700011 |
Publication Date |
2002-08-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.346 |
Times cited |
18 |
Open Access |
|
|
Notes |
|
Approved |
no |
|
Call Number |
UA @ lucian @ c:irua:12199 |
Serial |
687 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, W.B.; Peeters, F.M. |
|
Title |
Phase diagram for large two dimensional bipolarons in a magnetic field |
Type |
A1 Journal article |
|
Year |
1998 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
57 |
Issue |
|
Pages |
10569-10575 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
Language |
|
Wos |
000073464500063 |
Publication Date |
2002-07-27 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 1998 IF: NA |
|
Call Number |
UA @ lucian @ c:irua:24168 |
Serial |
2581 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, W.B.; Peeters, F.M. |
|
Title |
The polaron-bipolaron transition for acoustical three-dimensional polarons |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
Volume |
8 |
Issue |
|
Pages |
2173-2183 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
A1996UD88400009 |
Publication Date |
2002-08-25 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.346 |
Times cited |
10 |
Open Access |
|
|
Notes |
|
Approved |
|
|
Call Number |
UA @ lucian @ c:irua:15799 |
Serial |
2661 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, L.F.; de Barros, A.G.; de Figueiredo Lopes Lucena, L.C.; de Figueiredo Lopes Lucena, A.E. |
|
Title |
Asphalt mixture reinforced with banana fibres |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Road Materials And Pavement Design |
Abbreviated Journal |
Road Mater Pavement |
|
Volume |
|
Issue |
|
Pages |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB) |
|
Abstract |
Stone Matrix Asphalt (SMA) is a gap-graded mixture which requires high contents of asphalt binder. To prevent draindown, natural or synthetic fibres and polymer-modified asphalt binders are conventionally used in SMA. Banana agribusiness is one of the major sources of post-harvest residue in Brazil. Amongst those residues, fibres extracted from the pseudostem of the banana plant are resistant and used in diverse purposes. The present study assesses the incorporation of fibres from the pseudostem of the banana plant in an SMA mixture. The fibre contents and lengths capable to prevent binder draindown were evaluated from draindown tests. Mechanical properties of an SMA mixture stabilised with different banana fibre lengths were analysed through the tests of Marshall stability, modified Lottman, Indirect Tensile Strength and Cantabro. The results indicated that the fibres studied are a viable alternative for SMA, stabilising draindown and improving its mechanical performance, especially at the length of 20 mm. |
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Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000508499900001 |
Publication Date |
2020-01-22 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1468-0629; 2164-7402 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.7 |
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.7; 2020 IF: 1.401 |
|
Call Number |
UA @ admin @ c:irua:178727 |
Serial |
7495 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
|
Title |
Analytical study of the energy levels in bilayer graphene quantum dots |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
Volume |
78 |
Issue |
|
Pages |
392-400 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved. |
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Address |
|
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Corporate Author |
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Thesis |
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
Language |
|
Wos |
000341463900042 |
Publication Date |
2014-07-16 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
6.337 |
Times cited |
35 |
Open Access |
|
|
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
|
Call Number |
UA @ lucian @ c:irua:119280 |
Serial |
109 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
|
Title |
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
Volume |
93 |
Issue |
93 |
Pages |
085401 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry. |
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Address |
|
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000369402400008 |
Publication Date |
2016-02-01 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
|
|
Notes |
; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836 |
|
Call Number |
c:irua:131623 |
Serial |
4038 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
|
Title |
Energy levels of bilayer graphene quantum dots |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
92 |
Issue |
92 |
Pages |
115437 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Within a tight binding approach we investigate the energy levels of hexagonal and triangular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We study AA- and AB-(Bernal) stacked BLG QDs and obtain the energy levels in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). Our results show that the size dependence of the energy levels is different from that of monolayer graphene QDs. The energy spectrum of AB-stacked BLG QDs with zigzag edges exhibits edge states which spread out into the opened energy gap in the presence of a perpendicular electric field. We found that the behavior of these edges states is different for the hexagonal and triangular geometries. In the case of AA-stacked BLG QDs, the electron and hole energy levels cross each other in both cases of armchair and zigzag edges as the dot size or the applied bias increases. |
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Address |
|
|
Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
Language |
|
Wos |
000361663700003 |
Publication Date |
2015-09-24 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
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 |
21 |
Open Access |
|
|
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
|
Call Number |
UA @ lucian @ c:irua:128726 |
Serial |
4173 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, D.R.; Chaves, A.; Zarenia, M.; Pereira, J.M.; Farias, G.A.; Peeters, F.M. |
|
Title |
Geometry and edge effects on the energy levels of graphene quantum rings : a comparison between tight-binding and simplified Dirac models |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
89 |
Issue |
7 |
Pages |
075418-12 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
We present a systematic study of the energy spectra of graphene quantum rings having different geometries and edge types in the presence of a perpendicular magnetic field. Results are obtained within the tight-binding (TB) and Dirac models and we discuss which features of the former can be recovered by using the approximations imposed by the latter. Energy levels of graphene quantum rings obtained by diagonalizing the TB Hamiltonian are demonstrated to be strongly dependent on the rings geometry and the microscopical structure of the edges. This makes it difficult to recover those spectra by the existing theories that are based on the continuum (Dirac) model. Nevertheless, our results show that both approaches (i.e., TB and Dirac model) may provide similar results, but only for very specific combinations of ring geometry and edge types. The results obtained by a simplified model describing an infinitely thin circular Dirac ring show good agreement with those obtained for hexagonal and rhombus armchair graphene rings within the TB model. Moreover, we show that the energy levels of a circular quantum ring with an infinite mass boundary condition obtained within the Dirac model agree with those for a ring defined by a ring-shaped staggered potential obtained within the TB model. |
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Address |
|
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
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Language |
|
Wos |
000332390000009 |
Publication Date |
2014-02-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
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 |
56 |
Open Access |
|
|
Notes |
; This work was financially supported by CNPq, under Contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Bilateral programme between CNPq and the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
|
Call Number |
UA @ lucian @ c:irua:115823 |
Serial |
1328 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Peeters, F.M. |
|
Title |
Valley filtering using electrostatic potentials in bilayer graphene |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
92 |
Issue |
92 |
Pages |
045417 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
Propagation of an electron wave packet through a quantum point contact (QPC) defined by electrostatic gates in bilayer graphene is investigated. The gates provide a bias between the layers, in order to produce an energy gap. If the gates on both sides of the contact produce the same bias, steps in the electron transmission probability are observed, as in the usual QPC. However, if the bias is inverted on one of the sides of the QPC, only electrons belonging to one of the Dirac valleys are allowed to pass, which provides a very efficient valley filtering. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000358253200009 |
Publication Date |
2015-07-20 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
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 |
47 |
Open Access |
|
|
Notes |
; This work was financially supported by CNPq, under PNPD and PRONEX/FUNCAP grants; the CAPES Foundation under ProcessNo. BEX7178/13-1; the Bilateral programme between Flanders and Brazil; the Flemish Science Foundation (FWOVl); and the Brazilian program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
|
Call Number |
c:irua:127152 |
Serial |
3833 |
Permanent link to this record |
|
|
|
|
Author |
da Costa, D.R.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
|
Title |
Valley filtering in graphene due to substrate-induced mass potential |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
|
Volume |
29 |
Issue |
21 |
Pages |
215502 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
The interaction of monolayer graphene with specific substrates may break its sublattice symmetry and results in unidirectional chiral states with opposite group velocities in the different Dirac cones (Zarenia et al 2012 Phys. Rev. B 86 085451). Taking advantage of this feature, we propose a valley filter based on a transversal mass kink for low energy electrons in graphene, which is obtained by assuming a defect region in the substrate that provides a change in the sign of the substrate-induced mass and thus creates a non-biased channel, perpendicular to the kink, for electron motion. By solving the time-dependent Schrodinger equation for the tight-binding Hamiltonian, we investigate the time evolution of a Gaussian wave packet propagating through such a system and obtain the transport properties of this graphene-based substrate-induced quantum point contact. Our results demonstrate that efficient valley filtering can be obtained, provided: (i) the electron energy is sufficiently low, i.e. with electrons belonging mostly to the lowest sub-band of the channel, and (ii) the channel length (width) is sufficiently long (narrow). Moreover, even though the transmission probabilities for each valley are significantly affected by impurities and defects in the channel region, the valley polarization in this system is shown to be robust against their presence. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000400092700002 |
Publication Date |
2017-04-24 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
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Edition |
|
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
15 |
Open Access |
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|
Notes |
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Approved |
no |
|
Call Number |
UA @ admin @ c:irua:152636 |
Serial |
8730 |
Permanent link to this record |
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Author |
da Costa, D.R.; Chaves, A.; Farias, G.A.; Covaci, L.; Peeters, F.M. |
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Title |
Wave-packet scattering on graphene edges in the presence of a pseudomagnetic field |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
Volume |
86 |
Issue |
11 |
Pages |
115434 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
The scattering of a Gaussian wave packet in armchair and zigzag graphene edges is theoretically investigated by numerically solving the time-dependent Schrodinger equation for the tight-binding model Hamiltonian. Our theory allows us to investigate scattering in reciprocal space, and depending on the type of graphene edge we observe scattering within the same valley, or between different valleys. In the presence of an external magnetic field, the well-known skipping orbits are observed. However, our results demonstrate that in the case of a pseudomagnetic field, induced by nonuniform strain, the scattering by an armchair edge results in a nonpropagating edge state. |
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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 |
000309174100005 |
Publication Date |
2012-09-21 |
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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 |
|
Edition |
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.836 |
Times cited |
28 |
Open Access |
|
|
Notes |
; Discussions with E. B. Barros are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq), the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE (project CONGRAN), and the bilateral program between Flanders and Brazil. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:101833 |
Serial |
3907 |
Permanent link to this record |
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Author |
da Costa, D.R. |
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Title |
Transport and confinement in monolayer and bilayer graphene nanostructures with different edges, interfaces and potentials |
Type |
Doctoral thesis |
|
Year |
2015 |
Publication |
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Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
|
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Antwerpen |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
|
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:125274 |
Serial |
3722 |
Permanent link to this record |
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Author |
D'Olieslaeger, L.; Pfannmöller, M.; Fron, E.; Cardinaletti, I.; Van der Auweraer, M.; Van Tendeloo, G.; Bals, S.; Maes, W.; Vanderzande, D.; Manca, J.; Ethirajan, A. |
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Title |
Tuning of PCDTBT : PC71BM blend nanoparticles for eco-friendly processing of polymer solar cells |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Solar energy materials and solar cells |
Abbreviated Journal |
Sol Energ Mat Sol C |
|
Volume |
159 |
Issue |
159 |
Pages |
179-188 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
We report the controlled preparation of water processable nanoparticles (NPs) employing the push-pull polymer PCDTBT and the fullerene acceptor PC71BM in order to enable solar cell processing using eco-friendly solvent (i.e. water). The presented method provides the possibility to separate the formation of the active layer blend and the deposition of the active layer into two different processes. For the first time, the benefits of aqueous processability for the high-potential class of push-pull polymers, generally requiring high boiling solvents, are made accessible. With our method we demonstrate excellent control over the blend stoichiometry and efficient mixing. Furthermore, we provide visualization of the nano morphology of the different NPs to obtain structural information down to similar to 2 nm resolution using advanced analytical electron microscopy. The imaging directly reveals very small compositional demixing in the PCDTBT:PC71BM blend NPs, in the size range of about <5 nm, indicating fine mixing at the molecular level. The suitability of the proposed methodology and materials towards the aspects of eco-friendly processing of organic solar cells is demonstrated through a processing of lab scale NPs solar cell prototypes reaching a power conversion efficiency of 1.9%. (C) 2016 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 |
Amsterdam |
Editor |
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Language |
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Wos |
000388053600021 |
Publication Date |
2016-09-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
|
ISSN |
0927-0248 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
4.784 |
Times cited |
32 |
Open Access |
OpenAccess |
|
Notes |
; This work was supported by BOF funding of Hasselt University, the Interreg project Organext, and the IAP 7/05 project FS2 (Functional Supramolecular Systems), granted by the Science Policy Office of the Belgian Federal Government (BELSPO). A.E. is a post-doctoral fellow of the Flanders Research Foundation (FWO). M.P. gratefully acknowledges the SIM NanoForce program for financial support. S.B. further acknowledges financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). The authors are thankful for technical support by J. Smits, T. Vangerven, and J. Baccus. ; ecas_sara |
Approved |
Most recent IF: 4.784 |
|
Call Number |
UA @ lucian @ c:irua:139157UA @ admin @ c:irua:139157 |
Serial |
4450 |
Permanent link to this record |
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Author |
d' Hondt, H.; Hadermann, J.; Abakumov, A.M.; Kalyuzhnaya, A.S.; Rozova, M.G.; Tsirlin, A.A.; Tan, H.; Verbeeck, J.; Antipov, E.V.; Van Tendeloo, G. |
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Title |
Synthesis, crystal structure and magnetic properties of the Sr2Al0.78Mn1.22O5.2 anion-deficient layered perovskite |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
182 |
Issue |
2 |
Pages |
356-363 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A new layered perovskite Sr2Al0.78Mn1.22O5.2 has been synthesized by solid state reaction in a sealed evacuated silica tube. The crystal structure has been determined using electron diffraction, high-resolution electron microscopy, and high-angle annular dark field imaging and refined from X-ray powder diffraction data (space group P4/mmm, a=3.89023(5) Å, c=7.8034(1) Å, RI=0.023, RP=0.015). The structure is characterized by an alternation of MnO2 and (Al0.78Mn0.22)O1.2 layers. Oxygen atoms and vacancies, as well as the Al and Mn atoms in the (Al0.78Mn0.22)O1.2 layers are disordered. The local atomic arrangement in these layers is suggested to consist of short fragments of brownmillerite-type tetrahedral chains of corner-sharing AlO4 tetrahedra interrupted by MnO6 octahedra, at which the chain fragments rotate over 90°. This results in an averaged tetragonal symmetry. This is confirmed by the valence state of Mn measured by EELS. The relationship between the Sr2Al0.78Mn1.22O5.2 tetragonal perovskite and the parent Sr2Al1.07Mn0.93O5 brownmillerite is discussed. Magnetic susceptibility measurements indicate spin glass behavior of Sr2Al0.78Mn1.22O5.2. The lack of long-range magnetic ordering contrasts with Mn-containing brownmillerites and is likely caused by the frustration of interlayer interactions due to presence of the Mn atoms in the (Al0.78Mn0.22)O1.2 layers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000263124700022 |
Publication Date |
2008-11-14 |
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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 |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
12 |
Open Access |
|
|
Notes |
Iap Vi |
Approved |
Most recent IF: 2.299; 2009 IF: 2.340 |
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Call Number |
UA @ lucian @ c:irua:72943 |
Serial |
3450 |
Permanent link to this record |
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Author |
d' Hondt, H.; Abakumov, A.M.; Hadermann, J.; Kalyuzhnaya, A.S.; Rozova, M.G.; Antipov, E.V.; Van Tendeloo, G. |
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Title |
Tetrahedral chain order in the Sr2Fe2O5 brownmillerite |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
20 |
Issue |
22 |
Pages |
7188-7194 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The crystal structure of the Sr2Fe2O5 brownmillerite has been investigated using electron diffraction and high resolution electron microscopy. The Sr2Fe2O5 structure demonstrates two-dimensional order: the tetrahedral chains with two mirror-related configurations (L and R) are arranged within the tetrahedral layers according to the −L−R−L−R− sequence, and the layers themselves are displaced with respect to each other over 1/2[111] or 1/2[11] vectors of the brownmillerite unit cell, resulting in different ordered stacking variants. A unified superspace model is constructed for ordered stacking sequences in brownmillerites based on the average brownmillerite structure with a = 5.5298(4)Å, b = 15.5875(12)Å, c = 5.6687(4)Å, and (3 + 1)-dimensional superspace group I2/m(0βγ)0s, q = βb* + γc*, 0 ≤ β ≤ 1/2, 0 ≤ γ ≤ 1. |
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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 |
000261002200039 |
Publication Date |
2008-10-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
64 |
Open Access |
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Notes |
Iap Vi |
Approved |
Most recent IF: 9.466; 2008 IF: 5.046 |
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Call Number |
UA @ lucian @ c:irua:72945 |
Serial |
3511 |
Permanent link to this record |
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Author |
d' Hondt, H. |
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Title |
Characterization of anion deficient perovskites |
Type |
Doctoral thesis |
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Year |
2011 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Antwerpen |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:87905 |
Serial |
317 |
Permanent link to this record |
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Author |
Cziraki, A.; Gerocs, I.; Fogarassy, B.; Van Tendeloo, G.; Sommer, F.; Bakonyi, I. |
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Title |
Study of the thermal decomposition of melt-quenched Ni-rich metastable bcc and amorphous Ni-Zr alloys |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
International journal of non-equilibrium processing |
Abbreviated Journal |
Int J Non-Equilib Pr |
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Volume |
10 |
Issue |
3-4 |
Pages |
265-282 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The phase transformation sequences during thermal decomposition are investigated for Ni-rich melt-quenched body-centred cubic (bcc) and amorphous Ni-Zr alloys. Transmission electron microscopy (TEM) and X-ray diffraction (XRD) are used to determine the structure of crystallization products occurring after heating the melt-spun ribbon samples to various degrees of the phase transformation process monitored by differential scanning calorimetry (DSC). A single DSC peak is observed for both the bcc and amorphous Ni(91)Zr(9) alloys and a two-step process is indicated by DSC for the amorphous Ni(90)Zr(10) alloy. In the bcc-Ni(91)Zr(9) alloy which is actually a Ni(Zr) solid solution phase, the phase transformation starts with the precipitation of Ni(5)Zr crystallites followed, after a sufficient depletion of the matrix in Zr, by the subsequent transformation of the bcc-Ni(Zr) lattice to face-centred cubic (fcc) Ni. In the amorphous alloy of the same composition, the final products are fcc-Ni and Ni(5)Zr but at intermediate stages of the phase transformation, bcc-Ni(Zr) crystallites also appear. In the a-Ni(90)Zr(10) alloy the first DSC peak corresponds to the formation of the bcc-Ni(Zr) phase which then decomposes (second DSC peak) to the equilibrium phases fcc-Ni and Ni(5)Zr. Thus, in addition to the previous observation of the formation of the metastable bcc-Ni(Zr) phase by rapid quenching from the melt, here we present evidence that this phase can form also after partial crystallization of metallic glasses of appropriate chemical compositions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
AB Academic Publishers |
Place of Publication |
Bicester |
Editor |
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Language |
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Wos |
000075187300004 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1368-9290 |
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 |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:104005 |
Serial |
3341 |
Permanent link to this record |