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Author |
Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. |
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Title |
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes |
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 |
3144-3150 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. |
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Place of Publication  |
Cambridge |
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Wos |
000369506000095 |
Publication Date |
2015-12-22 |
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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 |
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 |
36 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:132313 |
Serial |
4214 |
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Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
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Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
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 |
14434-14441 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
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Corporate Author |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000378102700036 |
Publication Date |
2016-05-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
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 |
24 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:134628 |
Serial |
4250 |
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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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Corporate Author |
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Thesis |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
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 |
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Author |
Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. |
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Title |
Large CO2 uptake on a monolayer of CaO |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
5 |
Issue |
5 |
Pages |
2110-2114 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications. |
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Corporate Author |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000395074300035 |
Publication Date |
2016-12-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:142034 |
Serial |
4556 |
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Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
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Title |
Mo2C as a high capacity anode material: a first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
4 |
Issue |
16 |
Pages |
6029-6035 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000374790700033 |
Publication Date |
2016-03-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
202 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
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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 |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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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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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 |
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Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
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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 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 |
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Author |
Lombardo, J.; Jelić, Ž.L.; Baumans, X.D.A.; Scheerder, J.E.; Nacenta, J.P.; Moshchalkov, V.V.; Van de Vondel, J.; Kramer, R.B.G.; Milošević, M.V.; Silhanek, A.V. |
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Title |
In situ tailoring of superconducting junctions via electro-annealing |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
10 |
Issue |
4 |
Pages |
1987-1996 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We demonstrate the in situ engineering of superconducting nanocircuitry by targeted modulation of material properties through high applied current densities. We show that the sequential repetition of such customized electro-annealing in a niobium (Nb) nanoconstriction can broadly tune the superconducting critical temperature T-c and the normal-state resistance R-n in the targeted area. Once a sizable R-n is reached, clear magneto-resistance oscillations are detected along with a Fraunhofer-like field dependence of the critical current, indicating the formation of a weak link but with further adjustable characteristics. Advanced Ginzburg-Landau simulations fully corroborate this picture, employing the detailed parametrization from the electrical characterization and high resolution electron microscope images of the region within the constriction where the material has undergone amorphization by electro-annealing. |
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Corporate Author |
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Thesis |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000423355300049 |
Publication Date |
2017-12-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
23 |
Open Access |
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Notes |
; The authors thank the Fonds de la Recherche Scientifique – FNRS, the ARC grant 13/18-08 for Concerted Research Actions, financed by the French Community of Belgium (Wallonia-Brussels Federation), the Research Foundation – Flanders (FWO-Vlaanderen) and the COST action NanoCoHybri (CA16218). The work is also suppported by Methusalem Funding by the Flemish Government. J. Lombardo acknowledges support from F. R. S.-FNRS (FRIA Research Fellowship). The LANEF framework (ANR-10-LABX-51-01) and the Nanoscience Foundation are acknowledged for their support with mutualized infrastructure. The work of A. V. Silhanek is partially supported by PDR T.0106.16 of the F. R. S.-FNRS. The authors thank the ULg Microscopy facility CAREM for part of the SEM investigations. ; |
Approved |
Most recent IF: 7.367 |
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Call Number |
UA @ lucian @ c:irua:149315UA @ admin @ c:irua:149315 |
Serial |
4937 |
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Author |
Aierken, Y.; Sevik, C.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
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Title |
MXenes/graphene heterostructures for Li battery applications : a first principles study |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
6 |
Issue |
5 |
Pages |
2337-2345 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this work, we combined the outstanding electrical conductivity, that is essential for battery applications, of graphene with MXene monolayers (M2CX2 where M = Sc, Ti, V and X = OH, O) to explore its potential in Li battery applications. Through first principles calculations, we determined the stable stacking configurations of M2CX2/graphene bilayer heterostructures and their Li atom intercalation by calculating the Li binding energy, diffusion barrier and voltage. We found that: (1) for the ground state stacking, the interlayer binding is strong, yet the interlayer friction is small; (2) Li binds more strongly to the O-terminated monolayer, bilayer and heterostructure MXene systems when compared with the OHterminated MXenes due to the H+ induced repulsion to the Li atoms. The binding energy of Li decreases as the Li concentration increases due to enhanced repulsive interaction between the positively charged Li ions; (3) Ti2CO2/graphene and V2CO2/graphene heterostructures exhibit large Li atom binding energies making them the most promising candidates for battery applications. When fully loaded with Li atoms, the binding energy is -1.43 eV per Li atom and -1.78 eV per Li atom for Ti2CO2/graphene and V2CO2/graphene, respectively. These two heterostructures exhibit a nice compromise between storage capacity and kinetics. For example, the diffusion barrier of Li in Ti2CO2/graphene is around 0.3 eV which is comparable to that of graphite. Additionally, the calculated average voltages are 1.49 V and 1.93 V for Ti2CO2/graphene and V2CO2/graphene structures, respectively; (4) a small change in the in-plane lattice parameters (<1%), interatomic bond lengths and interlayer distances (<0.5 angstrom) proves the stability of the heterostructures against Li intercalation, and the impending phase separation into constituent layers and capacity fading during charge-discharge cycles in real battery applications; (5) as compared to bare M2CX2 bilayers, M2CX2/graphene heterostructures have lower molecular mass, offering high storage capacity; (6) the presence of graphene ensures good electrical conductivity that is essential for battery applications. Given these advantages, Ti2CO2/graphene and V2CO2/graphene heterostructures are predicted to be promising for lithium-ion battery applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000423981200049 |
Publication Date |
2018-01-02 |
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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 |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
131 |
Open Access |
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Notes |
; This work was supported by the bilateral project between the Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from the TUBITAK (Grant No. 115F024 and 116F080). Part of this work was supported by the BAGEP Award of the Science Academy. ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:149265UA @ admin @ c:irua:149265 |
Serial |
4945 |
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Author |
Kong, X.; Li, L.; Leenaerts, O.; Wang, W.; Liu, X.-J.; Peeters, F.M. |
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Title |
Quantum anomalous Hall effect in a stable 1T-YN2 monolayer with a large nontrivial bandgap and a high Chern number |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
10 |
Issue |
17 |
Pages |
8153-8161 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in a 1T-YN2 monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial bandgap of nearly 0.1 eV in the electronic band structure. This results in the nontrivial bulk topology, which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a QAH phase of high Chern number C = 3 is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Different substrates are also chosen to study the possible experimental realization of the 1T-YN2 monolayer, while retaining its nontrivial topological properties. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications. |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000432261400033 |
Publication Date |
2018-03-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
7.367 |
Times cited |
28 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (No. 11574008), the Thousand-Young-Talent Program of China, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) and the FLAG-ERA project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. W. Wang acknowledges financial support from the National Natural Science Foundation of China (Grant No. 11404214) and the China Scholarship Council (CSC). ; |
Approved |
Most recent IF: 7.367 |
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| |
Call Number |
UA @ lucian @ c:irua:151519UA @ admin @ c:irua:151519 |
Serial |
5040 |
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| Permanent link to this record |
| |
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| |
|
Author |
Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B. |
|
| |
Title |
Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator |
Type |
P1 Proceeding |
| |
Year |
2014 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
505 |
Issue |
|
Pages |
012002 |
|
| |
Keywords |
P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000338216500002 |
Publication Date |
2014-04-28 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6588;1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
2 |
Open Access |
|
|
| |
Notes |
; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:118264 |
Serial |
46 |
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| Permanent link to this record |
| |
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| |
|
Author |
Park, K.; De Beule, C.; Partoens, B. |
|
| |
Title |
The ageing effect in topological insulators : evolution of the surface electronic structure of Bi2Se3 upon K adsorption |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
15 |
Issue |
|
Pages |
113031-16 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Topological insulators (TIs) have attracted a lot of interest in recent years due to their topologically protected surface states, as well as exotic proximity-induced phenomena and device applications for TI heterostructures. Since the first experimental studies of TIs, angle-resolved photoemission spectra (ARPES) showed that the electronic structure of the topological surface states significantly changes as a function of time after cleavage. The origin and underlying mechanism of this ageing effect are still under debate, despite its importance. Here we investigate the evolution of the surface Dirac cone for Bi2Se3 films upon asymmetric potassium (K) adsorption, using density-functional theory and a tight-binding model. We find that the K adatoms induce short-ranged downward band bending within 2-3 nm from the surface, due to charge transfer from the adatoms to the TI. These findings are in contrast to earlier proposals in the literature, that propose a long-ranged downward band bending up to 15 nm from the surface. Furthermore, as the charge transfer increases, we find that a new Dirac cone, localized slightly deeper into the TI than the original one, appears at the K-adsorbed surface, originating from strong Rashba-split conduction-band states. Our results suggest possible reinterpretations of experiments because the new Dirac cone might have been observed in ARPES measurements instead of the original one that appears immediately after cleavage. Our findings are consistent with ARPES data and provide insight into building TI-heterostructure devices by varying the band-bending potential or film thickness. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000326876100006 |
Publication Date |
2013-11-13 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
45 |
Open Access |
|
|
| |
Notes |
; KP was supported by National Science Foundation grant numbers DMR-0804665 and DMR-1206354 and SDSC Trestles under DMR060009N. CDB was supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.786; 2013 IF: 3.671 |
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| |
Call Number |
UA @ lucian @ c:irua:112707 |
Serial |
84 |
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| Permanent link to this record |
| |
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| |
|
Author |
Zhao, H.J.; Misko, V.R.; Peeters, F.M. |
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| |
Title |
Analysis of pattern formation in systems with competing range interactions |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
14 |
Issue |
|
Pages |
063032 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We analyzed pattern formation and identified various morphologies in a system of particles interacting through a non-monotonic potential with a competing range interaction characterized by a repulsive core (r < r(c)) and an attractive tail (r > r(c)), using molecular-dynamics simulations. Depending on parameters, the interaction potential models the inter-particle interaction in various physical systems ranging from atoms, molecules and colloids to vortices in low kappa type-II superconductors and in recently discovered 'type-1.5' superconductors. We constructed a 'morphology diagram' in the plane 'critical radius r(c)-density n' and proposed a new approach to characterizing the different types of patterns. Namely, we elaborated a set of quantitative criteria in order to identify the different pattern types, using the radial distribution function (RDF), the local density function and the occupation factor. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000306946600003 |
Publication Date |
2012-06-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
45 |
Open Access |
|
|
| |
Notes |
; We acknowledge useful discussions with Ernst Helmut Brandt, Charles Reichhardt and Cynthia Olson Reichhardt. This work was supported by the 'Odysseus' Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.786; 2012 IF: 4.063 |
|
| |
Call Number |
UA @ lucian @ c:irua:101140 |
Serial |
102 |
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| Permanent link to this record |
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| |
|
Author |
Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M. |
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| |
Title |
Composite vortex ordering in superconducting films with arrays of blind holes |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
11 |
Issue |
|
Pages |
013025,1-013025,20 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The pinning properties of a superconducting thin film with a square array of blind holes are studied using the nonlinear GinzburgLandau theory. Although blind holes provide a weaker pinning potential than holes (also called antidots), several novel vortex structures are predicted for different size and thickness of the blind holes. Orientational dimer and trimer vortex states as well as concentric vortex shells can nucleate in the blind holes. In addition, we predict the stabilization of giant vortices that may be located both in the pinning centers and/or at the interstitial sites, as well as the combination of giant vortices with sets of individual vortices. For large blind holes, local vortex shell structures inside the blind holes may transfer their symmetry to interstitial vortices as well. The subtle interplay of shell formation and traditional Abrikosov vortex lattices inside the blind holes is also studied for different numbers of trapped vortices. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
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| |
Language |
|
Wos |
000262932600002 |
Publication Date |
2009-01-21 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
33 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.786; 2009 IF: 3.312 |
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| |
Call Number |
UA @ lucian @ c:irua:75987 |
Serial |
441 |
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| Permanent link to this record |
| |
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| |
|
Author |
Kerner, C.; Hackens, B.; Golubović, D.S.; Poli, S.; Faniel, S.; Magnus, W.; Schoenmaker, W.; Bayot, V.; Maes, H. |
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| |
Title |
Control and readout of current-induced magnetic flux quantization in a superconducting transformer |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
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| |
Volume |
22 |
Issue |
2 |
Pages |
025001,1-025001,4 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We demonstrate a simple and robust method for inducing and detecting changes of magnetic flux quantization in the absence of an externally applied magnetic field. In our device, an isolated ring is interconnected with two access loops via permalloy cores, forming a superconducting transformer. By applying and tuning a direct current at the first access loop, the number of flux quanta trapped in the isolated ring is modified without the aid of an external field. The flux state of the isolated ring is simply detected by recording the evolution of the critical current of the second access loop. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000262786000003 |
Publication Date |
2008-12-24 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-2048;1361-6668; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.878 |
Times cited |
2 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.878; 2009 IF: 2.694 |
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| |
Call Number |
UA @ lucian @ c:irua:76001 |
Serial |
497 |
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| Permanent link to this record |
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| |
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Author |
Kapra, A.V.; Misko, V.R.; Peeters, F.M. |
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| |
Title |
Controlling magnetic flux motion by arrays of zigzag-arranged magnetic bars |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
|
| |
Volume |
26 |
Issue |
2 |
Pages |
025011-10 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Recent advances in manufacturing arrays of artificial pinning sites, i.e., antidots, blind holes and magnetic dots, allowed an effective control of magnetic flux in superconductors. An array of magnetic bars deposited on top of a superconducting film was shown to display different pinning regimes depending on the direction of the in-plane magnetization of the bars. Changing the sign of their magnetization results in changes in the induced magnetic pinning potentials. By numerically solving the time-dependent Ginzburg-Landau equations in a superconducting film with periodic arrays of zigzag-arranged magnetic bars, we revealed various flux dynamics regimes. In particular, we demonstrate flux pinning and flux flow, depending on the direction of the magnetization of the magnetic bars. Remarkably, the revealed different flux-motion regimes are associated with different mechanisms of vortex-antivortex dynamics. For example, we found that for an 'antiparallel' configuration of magnetic bars this dynamics involves a repeating vortex-antivortex generation and annihilation. We show that the depinning transition and the onset of flux flow can be manipulated by the magnetization of the bars and the geometry of the array. This provides an effective control of the depinning critical current that can be useful for possible fluxonics applications. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000313559300011 |
Publication Date |
2012-12-20 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0953-2048;1361-6668; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.878 |
Times cited |
5 |
Open Access |
|
|
| |
Notes |
; We acknowledge useful discussions with Denis Vodolazov and Alejandro Silhanek. This work was supported by the 'Odysseus' Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.878; 2013 IF: 2.796 |
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| |
Call Number |
UA @ lucian @ c:irua:110080 |
Serial |
505 |
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| Permanent link to this record |
| |
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| |
|
Author |
Wang, M.; Chang, K.; Wang, L.G.; Dai, N.; Peeters, F.M. |
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| |
Title |
Crystallographic plane tuning of charge and spin transport in semiconductor quantum wires |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
|
| |
Volume |
20 |
Issue |
36 |
Pages |
365202,1-365202,8 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We investigate theoretically the charge and spin transport in quantum wires grown along different crystallographic planes in the presence of the Rashba spinorbit interaction (RSOI) and the Dresselhaus spinorbit interaction (DSOI). We find that changing the crystallographic planes leads to a variation of the anisotropy of the conductance due to a different interplay between the RSOI and DSOI, since the DSOI is induced by bulk inversion asymmetry, which is determined by crystallographic plane. This interplay depends sensitively on the crystallographic planes, and consequently leads to the anisotropic charge and spin transport in quantum wires embedded in different crystallographic planes. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000269077000003 |
Publication Date |
2009-08-19 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0957-4484;1361-6528; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.44 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.44; 2009 IF: 3.137 |
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| |
Call Number |
UA @ lucian @ c:irua:78933 |
Serial |
588 |
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| Permanent link to this record |
| |
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| |
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Author |
Becker, T.; Nelissen, K.; Cleuren, B. |
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| |
Title |
Current fluctuations in boundary driven diffusive systems in different dimensions : a numerical study |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
055023 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We use kinetic Monte Carlo simulations to investigate current fluctuations in boundary driven generalized exclusion processes, in different dimensions. Simulation results are in full agreement with predictions based on the additivity principle and the macroscopic fluctuation theory. The current statistics are independent of the shape of the contacts with the reservoirs, provided they are macroscopic in size. In general, the current distribution depends on the spatial dimension. For the special cases of the symmetric simple exclusion process and the zero-range process, the current statistics are the same for all spatial dimensions. |
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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 |
Bristol |
Editor |
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| |
Language |
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Wos |
000355282700001 |
Publication Date |
2015-05-27 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
5 |
Open Access |
|
|
| |
Notes |
; We thank Christian Van den Broeck for bringing this problem to our attention. We are grateful to Bart Partoens and Carlo Vanderzande for a careful reading of the manuscript. This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G038811N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.786; 2015 IF: 3.558 |
|
| |
Call Number |
c:irua:126405 |
Serial |
592 |
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| Permanent link to this record |
| |
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| |
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Author |
Doria, M.M.; de Romaguera, A.R.C.; Milošević, M.V.; Peeters, F.M. |
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| |
Title |
Domain coexistence of magnetism and superconductivity : appearance of confined vortex loops |
Type |
P1 Proceeding |
| |
Year |
2008 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
97 |
Issue |
|
Pages |
012070-012070,4 |
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| |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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| |
Abstract |
A magnetic moment inside an extreme type II superconductor can have three, but not one or two, confined vortex loops near to the core. For a sub-micron superconducting particle the confined vortex loops eventually break up and reach the surface turning into external vortex pairs. |
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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 |
Bristol |
Editor |
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| |
Language |
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Wos |
000276054100070 |
Publication Date |
2008-03-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:99232 |
Serial |
747 |
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| Permanent link to this record |
| |
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| |
|
Author |
Berdiyorov, G.; Harrabi, K.; Maneval, J.P.; Peeters, F.M. |
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| |
Title |
Effect of pinning on the response of superconducting strips to an external pulsed current |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
|
| |
Volume |
28 |
Issue |
28 |
Pages |
025004 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using the anisotropic time-dependent Ginzburg-Landau theory we study the effect of ordered and disordered pinning on the time response of superconducting strips to an external current that switched on abruptly. The pinning centers result in a considerable delay of the response time of the system to such abrupt switching on of the current, whereas the output voltage is always larger when pinning is present. The resistive state in both cases are characterized either by dynamically stable phase-slip centers/lines or expanding in-time hot-spots, which are the main mechanisms for dissipation in current-carrying superconductors. We find that hot-spots are always initiated by the phase-slip state. However, the range of the applied current for the phase-slip state increases significantly when pinning is introduced. Qualitative changes are observed in the dynamics of the superconducting condensate in the presence of pinning. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
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| |
Language |
|
Wos |
000351046300010 |
Publication Date |
2014-12-31 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-2048;1361-6668; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.878 |
Times cited |
19 |
Open Access |
|
|
| |
Notes |
; This work was supported by EU Marie Curie (Project No: 253057), the Flemish Science Foundation (FWO-Vl) and King Fahd University of Petroleum and Minerals, Saudi Arabia, under the IN131034 DSR project. ; |
Approved |
Most recent IF: 2.878; 2015 IF: 2.325 |
|
| |
Call Number |
c:irua:125491 |
Serial |
829 |
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| Permanent link to this record |
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| |
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Author |
Milošević, M.M.; Tadić, M.; Peeters, F.M. |
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| |
Title |
Effects of lateral asymmetry on electronic structure of strained semiconductor nanorings in a magnetic field |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
|
| |
Volume |
19 |
Issue |
45 |
Pages |
|
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The influence of lateral asymmetry on the electronic structure and optical transitions in elliptical strained InAs nanorings is analyzed in the presence of a perpendicular magnetic field. Two-dimensional rings are assumed to have elliptical inner and outer boundaries oriented in mutually orthogonal directions. The influence of the eccentricity of the ring on the energy levels is analyzed. For large eccentricity of the ring, we do not find any AharonovBohm effect, in contrast to circular rings. Rather, the single-particle states of the electrons and the holes are localized as in two laterally coupled quantum dots formed in the lobes of the nanoring. Our work indicates that the control of shape is important for the existence of the AharonovBohm effect in semiconductor nanorings. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000259922000016 |
Publication Date |
2008-10-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0957-4484;1361-6528; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.44 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.44; 2008 IF: 3.446 |
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| |
Call Number |
UA @ lucian @ c:irua:76874 |
Serial |
865 |
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| Permanent link to this record |
| |
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| |
|
Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M. |
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| |
Title |
Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4 |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
13 |
Issue |
6 |
Pages |
063002-063002,11 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
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|
| |
Language |
|
Wos |
000292137500002 |
Publication Date |
2011-06-03 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
98 |
Open Access |
|
|
| |
Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.786; 2011 IF: 4.177 |
|
| |
Call Number |
UA @ lucian @ c:irua:89555 |
Serial |
1008 |
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| Permanent link to this record |
| |
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| |
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Author |
Escoffier, W.; Grigorieva, I.V.; Misko, V.R.; Baelus, B.J.; Peeters, F.M.; Vinnikov, L.Y.; Dubnos, S. |
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| |
Title |
Formation of vortex clusters and giant vortices in mesoscopic superconducting disks with strong disorder |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
97 |
Issue |
|
Pages |
012172,1-012172,6 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Merged, or giant, multi-quanta vortices (GVs) appear in very small superconductors near the superconducting transition due to strong confinement of magnetic flux. Here we present evidence for a new, pinning-related, mechanism for vortex merger. Using Bitter decoration to visualise vortices in small Nb disks, we show that confinement in combination with strong disorder causes individual vortices to merge into clusters/GVs well below Tc and Hc2, in contrast to well-defined shells of individual vortices found in the absence of pinning. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000276054100171 |
Publication Date |
2008-03-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:82320 |
Serial |
1266 |
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| Permanent link to this record |
| |
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| |
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Author |
Misko, V.R.; Zhao, H.J.; Peeters, F.M.; Oboznov, V.; Dubonos, S.V.; Grigorieva, I.V. |
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| |
Title |
Formation of vortex shells in mesoscopic superconducting squares |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
|
| |
Volume |
22 |
Issue |
3 |
Pages |
034001,1-034001,8 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We study vortex configurations in mesoscopic superconducting squares. Our theoretical approach is based on the analytical solution of the London equation using the Green's function method. The potential energy landscape found is then used in Langevin-type molecular-dynamics simulations to obtain stable vortex configurations. We show that the filling rules for vortices in squares with increasing applied magnetic field can be formulated, although in a different manner than in disks, in terms of the formation of vortex 'shells'. We discuss metastable states and the stability of the vortex configurations found with respect to variations of the material parameters and deformations of the shape of the sample. |
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| |
Address |
|
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000263564500002 |
Publication Date |
2009-01-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-2048;1361-6668; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.878 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.878; 2009 IF: 2.694 |
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| |
Call Number |
UA @ lucian @ c:irua:76312 |
Serial |
1267 |
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| Permanent link to this record |
| |
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| |
|
Author |
Engbarth, M.; Milošević, M.V.; Bending, S.J.; Nasirpouri, F. |
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| |
Title |
Geometry-guided flux behaviour in superconducting Pb microcrystals |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
150 |
Issue |
5 |
Pages |
052048 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Electrochemistry offers highly flexible routes to fabrication of a wide variety of mesostructures, including three-dimensional (3D) crystallites, thin films and nanowires. Using this method we have grown various 3D superconducting Pb mesostructures with vastly different morphologies. We present here results on a truncated(half)-icosahedron with a hexagonal base and a tripod structure with a triangular base. Using Hall probe magnetometry we have obtained magnetisation curves for these structures at several temperatures and see evidence of geometry-driven flux entry and exit as well as flux trapping caused by specific sample geometries. We also observe behaviour that we interpret in terms of the formation of giant vortices, bearing in mind that bulk Pb is a type-I superconducting material. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
|
Publication Date |
2009-04-01 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6588;1742-6596; |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:106138 |
Serial |
1332 |
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| Permanent link to this record |
| |
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| |
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Author |
Kapra, A.V.; Misko, V.R.; Vodolazov, D.Y.; Peeters, F.M. |
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| |
Title |
The guidance of vortex-antivortex pairs by in-plane magnetic dipoles in a superconducting finite-size film |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
|
| |
Volume |
24 |
Issue |
2 |
Pages |
024014-024014,8 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The possibility of manipulating vortex matter by using various artificial pinning arrays is of significant importance for possible applications in nano and micro fluxonics devices. By numerically solving the time-dependent GinzburgLandau equations, we study the vortexantivortex (vav) dynamics in a hybrid structure consisting of a finite-size superconductor with magnetic dipoles on top which generate vav pairs in the presence of an external current. The vav dynamics is analyzed for different arrangements and magnetic moments of the dipoles, as a function of angle α between the direction of the magnetic dipole and that of the Lorentz force produced by the applied current. The interplay of the attractive interaction between a vav pair and the Lorentz force leads either to the separation of (anti)vortices and their motion in opposite directions or to their annihilation. We found a critical angle αc, below which vortices and antivortices are repelled, while for larger angles they annihilate. In case of a single (few) magnetic dipole(s), this magnetic dipole induced vav guidance is influenced by the self-interaction of the vav pairs with their images in a finite-size sample, while for a periodic array of dipoles the guidance is determined by the interaction of a vav pair with other dipoles and vav pairs created by them. This effect is tunable through the external current and the magnetization and size of the magnetic dipoles. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
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| |
Language |
|
Wos |
000286379900015 |
Publication Date |
2011-01-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-2048;1361-6668; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.878 |
Times cited |
28 |
Open Access |
|
|
| |
Notes |
; This work was supported by the 'Odysseus' program of the Flemish Government and the Flemish Science Foundation (FWO-Vl), the Interuniversity Attraction Poles (IAP) Programme-Belgian State-Belgian Science Policy, and the FWO-Vl. DYV acknowledges support from the Russian Fund for Basic Research and Russian Agency of Education under the Federal Programme 'Scientific and educational personnel of innovative Russia in 2009-2013'. ; |
Approved |
Most recent IF: 2.878; 2011 IF: 2.662 |
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| |
Call Number |
UA @ lucian @ c:irua:88732 |
Serial |
1399 |
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| Permanent link to this record |
| |
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| |
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Author |
Berdiyorov, G.R.; Savel'ev, S.E.; Kusmartsev, F.V.; Peeters, F.M. |
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| |
Title |
In-phase motion of Josephson vortices in stacked SNS Josephson junctions : effect of ordered pinning |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
Supercond Sci Tech |
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| |
Volume |
26 |
Issue |
12 |
Pages |
125010-125016 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The dynamics of Josephson vortices (fluxons) in artificial stacks of superconducting-normal-superconducting Josephson junctions is investigated using the anisotropic time-dependent Ginzburg-Landau theory in the presence of a square/rectangular array of pinning centers (holes). For small values of the applied drive, fluxons in different junctions move out of phase, forming a periodic triangular lattice. A rectangular lattice of moving fluxons is observed at larger currents, which is in agreement with previous theoretical predictions (Koshelev and Aranson 2000 Phys. Rev. Lett. 85 3938). This 'superradiant' flux-flow state is found to be stable in a wide region of applied current. The stability range of this ordered state is considerably larger than the one obtained for the pinning-free sample. Clear commensurability features are observed in the current-voltage characteristics of the system with pronounced peaks in the critical current at (fractional) matching fields. The effect of density and strength of the pinning centers on the stability of the rectangular fluxon lattice is discussed. Predicted synchronized motion of fluxons in the presence of ordered pinning can be detected experimentally using the rf response of the system, where enhancement of the Shapiro-like steps is expected due to the synchronization. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
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| |
Language |
|
Wos |
000327447200013 |
Publication Date |
2013-10-29 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-2048;1361-6668; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.878 |
Times cited |
5 |
Open Access |
|
|
| |
Notes |
; This work was supported by EU Marie Curie (Project No: 253057) and by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.878; 2013 IF: 2.796 |
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| |
Call Number |
UA @ lucian @ c:irua:112834 |
Serial |
1573 |
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| Permanent link to this record |
| |
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| |
|
Author |
Silhanek, A.V.; Leo, A.; Grimaldi, G.; Berdiyorov, G.R.; Milošević, M.V.; Nigro, A.; Pace, S.; Verellen, N.; Gillijns, W.; Metlushko, V.; Ilić, B.; Zhu, X.; Moshchalkov, V.V.; |
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| |
Title |
Influence of artificial pinning on vortex lattice instability in superconducting films |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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| |
Volume |
14 |
Issue |
|
Pages |
053006-053006,11 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
In superconducting films under an applied dc current, we analyze experimentally and theoretically the influence of engineered pinning on the vortex velocity at which the flux-flow dissipation undergoes an abrupt transition from low to high resistance. We argue, based on a nonuniform distribution of vortex velocity in the sample, that in strongly disordered systems the mean critical vortex velocity for flux-flow instability (i) has a nonmonotonic dependence on magnetic field and (ii) decreases as the pinning strength is increased. These findings challenge the generally accepted microscopic model of Larkin and Ovchinnikov (1979 J. Low. Temp. Phys. 34 409) and all subsequent refinements of this model which ignore the presence of pinning centers. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
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| |
Language |
|
Wos |
000304871700003 |
Publication Date |
2012-05-04 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
40 |
Open Access |
|
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| |
Notes |
; This work was supported by the Methusalem Funding of the Flemish Government, the ESF-NES program, the Belgian Science Policy (IAP) and the Fund for Scientific Research-Flanders (FWO-Vlaanderen). AVS, GRB and WG received individual support from FWO-Vlaanderen. GG acknowledges support from the research project L.R. N5 of Regione Campania. VM acknowledges financial support from the US NSF, grant no. ECCS-0823813. We acknowledge J Van de Vondel for a critical reading of the manuscript. ; |
Approved |
Most recent IF: 3.786; 2012 IF: 4.063 |
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| |
Call Number |
UA @ lucian @ c:irua:98949 |
Serial |
1616 |
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| Permanent link to this record |
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| |
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Author |
Masir, M.R.; Vasilopoulos, P.; Peeters, F.M. |
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| |
Title |
Magnetic Kronig-Penney model for Dirac electrons in single-layer graphene |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
11 |
Issue |
|
Pages |
095009,1-095009,21 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
he properties of Dirac electrons in a magnetic superlattice (SL) on graphene consisting of very high and thin (δ-function) barriers are investigated. We obtain the energy spectrum analytically and study the transmission through a finite number of barriers. The results are contrasted with those for electrons described by the Schrödinger equation. In addition, a collimation of an incident beam of electrons is obtained along the direction perpendicular to that of the SL. We also highlight an analogy with optical media in which the refractive index varies in space. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000270513500008 |
Publication Date |
2009-10-01 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
89 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.786; 2009 IF: 3.312 |
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| |
Call Number |
UA @ lucian @ c:irua:79241 |
Serial |
1884 |
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| Permanent link to this record |
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| |
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Author |
Alexandrov, A.L.; Schweigert, I.V.; Peeters, F.M. |
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| |
Title |
A non-Maxwellian kinetic approach for charging of dust particles in discharge plasmas |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
10 |
Issue |
|
Pages |
093025,1-093025,12 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Nanoparticle charging in a capacitively coupled radio frequency discharge in argon is studied using a particle in cell Monte Carlo collisions method. The plasma parameters and dust potential were calculated self-consistently for different unmovable dust profiles. A new method for definition of the dust floating potential is proposed, based on the information about electron and ion energy distribution functions, obtained during the kinetic simulations. This approach provides an accurate balance of the electron and ion currents on the dust particle surface and allows us to precisely calculate the dust floating potential. A comparison of the obtained floating potentials with the results of the traditional orbital motion limit (OML) theory shows that in the presence of the ion resonant charge exchange collisions, even when the OML approximation is valid, its results are correct only in the region of a weak electric field, where the ion drift velocity is much smaller than the thermal one. With increasing ion drift velocity, the absolute value of the calculated dust potential becomes significantly smaller than the theory predicts. This is explained by a non-Maxwellian shape of the ion energy distribution function for the case of fast ion drift. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
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| |
Language |
|
Wos |
000259615700004 |
Publication Date |
2008-09-24 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.786 |
Times cited |
19 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.786; 2008 IF: 3.440 |
|
| |
Call Number |
UA @ lucian @ c:irua:76519 |
Serial |
2348 |
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| Permanent link to this record |
| |
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| |
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Author |
Nguyen, N.T.T.; Peeters, F.M. |
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| |
Title |
Phase-diagram for the magnetic states of the Mn-ion subsystem in a magnetic quantum dot |
Type |
P1 Proceeding |
| |
Year |
2010 |
Publication |
Journal of physics : conference series
T2 – Conference on Quantum Dots 2010 (QD2010), APR 26-30, 2010, Nottingham, ENGLAND |
Abbreviated Journal |
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| |
Volume |
|
Issue |
|
Pages |
012032-12034 |
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| |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The interplay between two types of spin-spin exchange interaction (namely of the electron with the Mn-ions and the Mn-ions with each other) that are governed by the positions of the Mn-ions and the magnetic field is studied in the case of a Mn-ion doped CdTe quantum dot. We investigate the formation of different magnetic phases and the existence of frustrated magnetic states due to the dominant contribution of the Mn-Mn energy. |
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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 |
Bristol |
Editor |
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| |
Language |
|
Wos |
000294907400032 |
Publication Date |
2010-09-21 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
245 |
Series Issue |
|
Edition |
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ISSN |
1742-6596; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:113081 |
Serial |
2582 |
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| Permanent link to this record |
