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Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
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Title  |
First-principles study of defects at Σ3 grain boundaries in CuGaSe2 |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Solid State Communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
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Issue |
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Pages |
114263 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
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Abstract |
We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors. |
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Wos |
000652668500013 |
Publication Date |
2021-03-12 |
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Series Issue |
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Edition |
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ISSN |
0038-1098 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 1.554 |
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Call Number |
EMAT @ emat @c:irua:176544 |
Serial |
6703 |
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Author |
Amini, M. |
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Title |
First-principles study of defects in transparent conducting oxide materials |
Type |
Doctoral thesis |
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Year |
2014 |
Publication |
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Abbreviated Journal |
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Volume |
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Pages |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Place of Publication |
Antwerpen |
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Wos |
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Publication Date |
0000-00-00 |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:113390 |
Serial |
1216 |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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Title |
First-principles study of doped Si and Ge nanowires |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
40 |
Issue |
6 |
Pages |
2169-2171 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Wos |
000255717400123 |
Publication Date |
2007-12-05 |
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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 |
1386-9477; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.221 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
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Call Number |
UA @ lucian @ c:irua:69134 |
Serial |
1217 |
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Author |
Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. |
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Title |
First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
105 |
Issue |
1 |
Pages |
014107 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases. |
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Wos |
000747398100004 |
Publication Date |
2022-01-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:186388 |
Serial |
6994 |
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Author |
Hassani, H. |
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Title |
First-principles study of polarons in WO₃ |
Type |
Doctoral thesis |
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Year |
2023 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
181 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Abstract |
Polarons are quasiparticles emerging in materials from the interaction of extra charge carriers with the surrounding atomic lattice. They appear in a wide va- riety of compounds and can have a profound impact on their properties, making the concept of a polaron a central and ubiquitous topic in material science. Al- though the concept is known for about 75 years, the origin of polarons is not yet fully elucidated. This thesis focuses on WO 3 as a well-known prototypical system for studying polarons, which inherent polaronic nature is linked to its remark- able electrical and chromic properties. The primary objective of this research is to provide a comprehensive atomistic description and understanding of polaron formation in WO 3 using first-principles density functional theory (DFT) calcula- tions. Additionally, the investigation explores the interactions between polarons and the possibility of bipolaron formation. Following a systematic strategy, we first extensively analyze the dielectric and lattice dynamical properties of WO 3 in both the room-temperature P 2 1 /n and ground-state P 2 1 /c phases. Our specific focus is on characterizing the zone-center phonons, which serve as the founda- tion for identifying the phonon modes involved in the polaron formation and charge localization process. Subsequently, we examine the impact of structural distortions on the electronic structure of WO 3 to elucidate the interplay between structural distortions and electronic properties, thereby laying the groundwork for understanding electron-phonon couplings. By incorporating these critical fac- tors, we address our primary research goals. The most common explanation for the polaron formation is associated with the electrostatic screening of the extra charge by the polarizable lattice. Here, we show that, even in ionic crystals, this is not necessarily the case. We demonstrate that polarons in this compound arise primarily from non-polar atomic distortions. We then unveil that this unexpected behavior originates from the undoing of distortive atomic motions, which lowers the bandgap. As such, we coin the name of anti-distortive polaron and validate its appearance through a simple quantum-dot model, in which charge localization is the result of balancing structural, electronic, and confinement energy costs. Then, we also study the polaron-polaron interaction and present the formation of the antiferromagnetic W 4+ bipolaronic state with relatively large formation energy. Our analysis of the W 4+ bipolaronic distortions on the global structure reveals the same behavior as in experiments where the highly distorted monoclinic phase transforms into a tetragonal phase as a function of doping. Additionally, leveraging our previous findings on asymmetric polaronic distortion and examin- ing different merging orientations, we stabilize the antiferromagnetic W 5+ -W 5+ bipolaronic state with an energy lower than the W 4+ state. This thesis clari- fies the formation of unusual medium-size 2D polarons and bipolarons in WO3,which might be relevant to the whole family of ABO 3 perovskites, to which WO 3 is closely related. The simplicity of the concept provides also obvious guidelines for tracking similar behavior in other families of compounds. |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:198169 |
Serial |
8868 |
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Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
First-principles study of possible shallow donors in ZnAl2O4 spinel |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
87 |
Issue |
17 |
Pages |
174101-174107 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping. |
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Wos |
000318653300001 |
Publication Date |
2013-05-08 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
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Call Number |
UA @ lucian @ c:irua:108769 |
Serial |
1219 |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
120 |
Issue |
120 |
Pages |
085707 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured
cell efficiency. Using first-principles calculations based on density functional theory, the
optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are
then screened with the aim of identifying potential absorber materials for photovoltaic applications.
The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev.
Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage
curve, the SLME is calculated from the maximum power output. The role of the nature of
the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum
theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with
II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency
compared with the materials currently used as absorber layer. |
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Place of Publication |
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Wos |
000383913400074 |
Publication Date |
2016-08-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
29 |
Open Access |
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Notes |
We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. |
Approved |
Most recent IF: 2.068 |
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Call Number |
c:irua:135089 |
Serial |
4113 |
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Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
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Title |
First-principles study of the stability and edge stress of nitrogen-decorated graphene nanoribbons |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
23 |
Pages |
235436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Edge functionalization of graphene nanoribbons with nitrogen atoms for various adatom configurations at armchair and zigzag edges are investigated. We provide comprehensive information on the electronic and magnetic properties and investigate the stability of the various systems. Two types of rippling of the nanoribbons, namely edge and bulk rippling depending on the sign of edge stress induced at the edge, are found. They are found to play the decisive role for the stability of the structures. We also propose a type of edge decoration in which every third nitrogen adatom at the zigzag edges is replaced by an oxygen atom. In this way, the electron count is compatible with a full aromatic structure, leading to additional stability and a disappearance of magnetism that is usually associated with zigzag nanoribbons. |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Wos |
000436192300006 |
Publication Date |
2018-06-25 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). 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. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:152478UA @ admin @ c:irua:152478 |
Serial |
5104 |
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Author |
Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M. |
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Title |
First-principles study of transition metal impurities in Si |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
77 |
Issue |
15 |
Pages |
155201,1-8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Lancaster, Pa |
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Wos |
000255457400057 |
Publication Date |
2008-04-02 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
72 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:68846 |
Serial |
1221 |
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Author |
Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V. |
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Title |
Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-11 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand. |
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Place of Publication |
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Wos |
001047512300001 |
Publication Date |
2023-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364; 2040-3372 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
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Open Access |
Not_Open_Access: Available from 25.01.2024 |
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Notes |
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Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:198290 |
Serial |
8819 |
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Author |
Borkowski, R.; Straub, M.; Ou, Y.; Lefevre, Y.; Jelić, Ž.L.; Lanneer, W.; Kaneda, N.; Mahadevan, A.; Hueckstaedt, V.; van Veen, D.; Houtsma, V.; Coomans, W.; Bonk, R.; Maes, J. |
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Title |
FLCS-PON : a 100 Gbit/s flexible passive optical network: concepts and field trial |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Lightwave Technology |
Abbreviated Journal |
J Lightwave Technol |
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Volume |
39 |
Issue |
16 |
Pages |
5314-5324 |
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Keywords |
A1 Journal article; Mass communications; Condensed Matter Theory (CMT) |
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| |
Abstract |
We demonstrate concepts and results of a field trial for a flexible-rate passive optical network (FLCS-PON), which delivers bitrates up to 100 Gbit/s and allows for adaptations in the transmission method to match the users' channel conditions and optimize throughput. FLCS-PON builds on top of the hardware ecosystem that will be developed for ITU-T 50 Gbit/s PON and employs three new ingredients: optical network unit (ONU) grouping, flexible modulation format, and flexible forward error correction (FEC) code rate. Together, these techniques take advantage of the optical distribution network (ODN) statistics to realize a system capable of more than twofold throughput increase compared to the upcoming 50 Gbit/s PON, but still able to support a full array of deployed fiber edge cases, which are problematic for legacy PONs. In this paper we explain the concepts behind enabling techniques of FLCS-PON. We then report on a field trial over a deployed fiber infrastructure, using a system consisting of one FLCS-PON OLT and two ONUs. We report both pre- and post-forward-error-correction (post-FEC) performance of our system, demonstrating achievable net bitrate over an operator's fiber infrastructure. We realize a downlink transmission at double the speed of ITU-T 50 Gbit/s PON for ONUs exhibiting lower optical path loss (OPL), while simultaneously continue to support ONUs at high OPLs. We additionally realize a record-high 31.5 dB loss budget for 100 Gbit/s transmission using a direct-detection ONU with an optical preamplifier. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000692209800017 |
Publication Date |
2021-08-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0733-8724 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.671 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.671 |
|
| |
Call Number |
UA @ admin @ c:irua:181586 |
Serial |
6995 |
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| Permanent link to this record |
| |
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| |
|
Author |
Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. |
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| |
Title |
Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
103 |
Issue |
23 |
Pages |
235406 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
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Place of Publication |
|
Editor |
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|
| |
Language |
|
Wos |
000657129800006 |
Publication Date |
2021-06-02 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ admin @ c:irua:179109 |
Serial |
6996 |
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| Permanent link to this record |
| |
|
| |
|
Author |
de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W. |
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| |
Title |
Flow analyses in the lower airways: patient-specific model and boundary conditions |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Medical engineering and physics |
Abbreviated Journal |
Med Eng Phys |
|
| |
Volume |
30 |
Issue |
7 |
Pages |
872-879 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
|
| |
Abstract |
Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
London |
Editor |
|
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| |
Language |
|
Wos |
000259768300009 |
Publication Date |
2007-12-26 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1350-4533; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.819 |
Times cited |
82 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.819; 2008 IF: 2.216 |
|
| |
Call Number |
UA @ lucian @ c:irua:71693 |
Serial |
1224 |
|
| Permanent link to this record |
| |
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| |
|
Author |
Berger, J.; Milošević, M.V. |
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| |
Title |
Fluctuations in superconducting rings with two order parameters |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
84 |
Issue |
21 |
Pages |
214515-214515,9 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by two-band superconductivity in, e.g., borides and pnictides, starting from the two-band Ginzburg-Landau energy functional, we discuss how the presence of two order parameters and the coupling between them influence a superconducting ring in the fluctuative regime. Our method is an extension of the von OppenRiedel formalism for rings; it is exact, but requires numerical implementation. We also study approximations for which analytic expressions can be obtained, and check their ranges of validity. We provide estimates for the temperature ranges where fluctuations are important, calculate the persistent current in MgB2 rings as a function of temperature and enclosed flux, and point out its additional dependence on the cross-section area of the wire from which the ring is made. We find temperature regions in which fluctuations enhance the persistent currents and regions where they inhibit the persistent current. The presence of two order parameters that can fluctuate independently always leads to larger averages of the order parameters at Tc, but yields larger persistent current only for appropriate parameters. In cases of very different material parameters for the two coupled condensates, the persistent current is inhibited. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
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|
| |
Language |
|
Wos |
000297932500004 |
Publication Date |
2011-12-12 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
; This research was supported by the Israel Science Foundation, Grant No. 249/10, the Flemish Science Foundation (FWO-Vl), and the ESF network INSTANS. We are grateful to Andrei Varlamov and Felix von Oppen for their answers to our enquiries. ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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| |
Call Number |
UA @ lucian @ c:irua:93957 |
Serial |
1226 |
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| Permanent link to this record |
| |
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| |
|
Author |
Çakir, D.; Peeters, F.M. |
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| |
Title |
Fluorographane : a promising material for bipolar doping of MoS2 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
27636-27641 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional 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 |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000363193800043 |
Publication Date |
2015-09-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
|
|
| |
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 (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. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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| |
Call Number |
UA @ lucian @ c:irua:129477 |
Serial |
4182 |
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| Permanent link to this record |
| |
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| |
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Author |
Schweigert, V.A.; Peeters, F.M. |
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| |
Title |
Flux penetration and expulsion in thin superconducting disks |
Type |
A1 Journal article |
| |
Year |
1999 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
| |
Volume |
83 |
Issue |
|
Pages |
2409-2412 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
|
Wos |
000082661100033 |
Publication Date |
2002-07-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
8.462 |
Times cited |
104 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 8.462; 1999 IF: 6.095 |
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| |
Call Number |
UA @ lucian @ c:irua:26998 |
Serial |
1241 |
|
| Permanent link to this record |
| |
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| |
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Author |
Kenawy, A.; Magnus, W.; Sorée, B. |
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| |
Title |
Flux quantization and Aharonov-Bohm effect in superconducting rings |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of superconductivity and novel magnetism |
Abbreviated Journal |
J Supercond Nov Magn |
|
| |
Volume |
31 |
Issue |
5 |
Pages |
1351-1357 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Superconductivity is a macroscopic coherent state exhibiting various quantum phenomena such as magnetic flux quantization. When a superconducting ring is placed in a magnetic field, a current flows to expel the field from the ring and to ensure that the enclosed flux is an integer multiple of h/(2|e|). Although the quantization of magnetic flux in ring structures is extensively studied in literature, the applied magnetic field is typically assumed to be homogeneous, implicitly implying an interplay between field expulsion and flux quantization. Here, we propose to decouple these two effects by employing an Aharonov-Bohm-like structure where the superconducting ring is threaded by a magnetic core (to which the applied field is confined). Although the magnetic field vanishes inside the ring, the formation of vortices takes place, corresponding to a change in the flux state of the ring. The time evolution of the density of superconducting electrons is studied using the time-dependent Ginzburg-Landau equations. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
|
Wos |
000429354100010 |
Publication Date |
2017-10-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1557-1939 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
1.18 |
Times cited |
|
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 1.18 |
|
| |
Call Number |
UA @ lucian @ c:irua:150742UA @ admin @ c:irua:150742 |
Serial |
4969 |
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| Permanent link to this record |
| |
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| |
|
Author |
Berdiyorov, G.R.; Hernández-Nieves, A.D.; Milošević, M.V.; Peeters, F.M.; Dominguez, D. |
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| |
Title |
Flux-quantum-discretized dynamics of magnetic flux entry, exit, and annihilation in current-driven mesoscopic type-I superconductors |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
85 |
Issue |
9 |
Pages |
092502-092502,4 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We study nonlinear flux dynamics in a current-carrying type-I superconductor. The stray magnetic field of the current induces the intermediate state, where nucleation of flux domains is discretized to a single fluxoid at a time, while their final shape (tubular or laminar), size, and nucleation rate depend on applied current and edge conditions. The current induces opposite flux domains on opposite sides of the sample, and subsequently drives them to annihilation-which is also discretized, as a sequence of vortex-antivortex pairs. The discretization of both nucleation and annihilation leaves measurable traces in the voltage across the sample and in locally probed magnetization. The reported dynamic phenomena thus provide an unambiguous proof of a flux quantum being the smallest building block of the intermediate state in type-I superconductors. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000301183000002 |
Publication Date |
2012-03-07 |
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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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Belgian Science Policy (IAP), the Flemish Science Foundation (FWO-Vl), and the collaborative project FWO-MINCyT (Project No. FW/08/01). G. R. B. and A. D. H acknowledge support from FWO-Vl. A. D. H. and D. D. acknowledge support from CONICET, CNEA, and ANPCyT (Grant No. PICT07-824). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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| |
Call Number |
UA @ lucian @ c:irua:97180 |
Serial |
1243 |
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| Permanent link to this record |
| |
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| |
|
Author |
Furugen, R.; Kanda, A.; Vodolazov, D.Y.; Baelus, B.J.; Ootuka, Y.; Peeters, F. |
|
| |
Title |
Fluxoid state transitions in mesoscopic superconducting rings: effect of geometrical symmetry |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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| |
Volume |
463 |
Issue |
|
Pages |
251-253 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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| |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000250396000063 |
Publication Date |
2007-05-17 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0921-4534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.404 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.404; 2007 IF: 1.079 |
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| |
Call Number |
UA @ lucian @ c:irua:66682 |
Serial |
1244 |
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| Permanent link to this record |
| |
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| |
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Author |
Milošević, M.V.; Berdiyorov, G.R.; Peeters, F.M. |
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| |
Title |
Fluxonic cellular automata |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
91 |
Issue |
21 |
Pages |
212501,1-3 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
|
Wos |
000251105500023 |
Publication Date |
2007-11-19 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
45 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.411; 2007 IF: 3.596 |
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| |
Call Number |
UA @ lucian @ c:irua:67176 |
Serial |
1245 |
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| Permanent link to this record |
| |
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| |
|
Author |
Cao, S.; Somsen, C.; Croitoru, M.; Schryvers, D.; Eggeler, G. |
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| |
Title |
Focused ion beam/scanning electron microscopy tomography and conventional transmission electron microscopy assessment of Ni4Ti3 morphology in compression-aged Ni-rich Ni-Ti single crystals |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Scripta materialia |
Abbreviated Journal |
Scripta Mater |
|
| |
Volume |
62 |
Issue |
6 |
Pages |
399-402 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
The size, morphology and configuration of Ni4Ti3 precipitates in a single-crystal NiTi alloy have been investigated by two-dimensional transmission electron microscopy-based image analysis and three-dimensional reconstruction from slice-and-view images obtained in a focused ion beam/scanning electron microscopy (FIB/SEM) dual-beam system. Average distances between the precipitates measured along the compression direction correlate well between both techniques, while particle shape and configuration data is best obtained from FIB/SEM. Precipitates form pockets of B2 of 0.54 ìm in the compression direction and 1 ìm perpendicular to the compression direction. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
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| |
Language |
|
Wos |
000275072700020 |
Publication Date |
2009-12-04 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1359-6462; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.747 |
Times cited |
16 |
Open Access |
|
|
| |
Notes |
Fwo |
Approved |
Most recent IF: 3.747; 2010 IF: 2.820 |
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| |
Call Number |
UA @ lucian @ c:irua:79817 |
Serial |
1246 |
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| Permanent link to this record |
| |
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| |
|
Author |
Ozaydin, H.D.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
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| |
Title |
Formation and diffusion characteristics of Pt clusters on Graphene, 1H-MoS2 and 1T-TaS2 |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Annalen der Physik |
Abbreviated Journal |
Ann Phys-Berlin |
|
| |
Volume |
526 |
Issue |
9-10 |
Pages |
423-429 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Many experiments have revealed that the surfaces of graphene and graphene-like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate theoretically the adsorption, diffusion and magnetic properties of Pt clusters on three different two-dimensional atomic crystals using first principles density functional theory. We found that monolayers of graphene, molybdenum disulfide (1H-MoS2) and tantalum disulfide (1T-TaS2) provide different nucleation characteristics for Pt cluster formation. At low temperatures, while the bridge site is the most favorable site where the growth of a Pt cluster starts on graphene, top-Mo and top-Ta sites are preferred on 1H-MoS2 and 1T-TaS2, respectively. Ground state structures and magnetic properties of Pt-n clusters (n= 2,3,4) on three different monolayer crystal structures are obtained. We found that the formation of Pt-2 dimer and a triangle-shaped Pt-3 cluster perpendicular to the surface are favored over the three different surfaces. While bent rhombus shaped Pt-4 is formed on graphene, the formation of tetrahedral shaped clusters are more favorable on 1H-MoS2 and 1T-TaS2. Our study of the formation of Pt-n clusters on three different monolayers provides a gateway for further exploration of nanocluster formations on various surfaces. |
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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 |
Leipzig |
Editor |
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| |
Language |
|
Wos |
000343873700015 |
Publication Date |
2014-06-16 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-3804; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.039 |
Times cited |
10 |
Open Access |
|
|
| |
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). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.039; 2014 IF: 3.048 |
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| |
Call Number |
UA @ lucian @ c:irua:121180 |
Serial |
1247 |
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| Permanent link to this record |
| |
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| |
|
Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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| |
Title |
Formation and segregation energies of B and P doped and BP codoped silicon nanowires |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
6 |
Issue |
12 |
Pages |
2781-2784 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington |
Editor |
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| |
Language |
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Wos |
000242786500026 |
Publication Date |
2006-11-02 |
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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 |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.712 |
Times cited |
94 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 12.712; 2006 IF: 9.960 |
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| |
Call Number |
UA @ lucian @ c:irua:62381 |
Serial |
1248 |
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| Permanent link to this record |
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| |
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Author |
Misko, V.R.; Xu, B.; Peeters, F.M. |
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| |
Title |
Formation and size dependence of vortex shells in mesoscopic superconducting niobium disks |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
76 |
Issue |
|
Pages |
024516,1-11 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
|
Wos |
000248496200109 |
Publication Date |
2007-07-24 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
33 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
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| |
Call Number |
UA @ lucian @ c:irua:69656 |
Serial |
1249 |
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| Permanent link to this record |
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| |
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Author |
Silva, F.C.O.; Menezes, R.M.; Cabral, L.R.E.; de Souza Silva, C.C. |
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| |
Title |
Formation and stability of conformal spirals in confined 2D crystals |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
32 |
Issue |
50 |
Pages |
505401 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We investigate the ground-state and dynamical properties of nonuniform two-dimensional (2D) clusters of long-range interacting particles. We demonstrate that, when the confining external potential is designed to produce an approximate 1/ r 2 density profile, the particles crystallize into highly ordered structures featuring spiral crystalline lines. Despite the strong inhomogeneity of the observed configurations, most of them are characterized by small density of topological defects, typical of conformal crystals, and the net topological charge induced by the simply-connected geometry of the system is concentrated near the cluster center. These crystals are shown to be robust with respect to thermal fluctuations up to a certain threshold temperature, above which the net charge is progressively redistributed from the center to the rest of the system and the topological order is lost. The crystals are also resilient to the shear stress produced by a small nonuniform azimuthal force field, rotating as a rigid body (RB). For larger forces, topological defects proliferate and the RB rotation gives place to plastic flow. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2020-08-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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| |
Call Number |
UA @ admin @ c:irua:191093 |
Serial |
7978 |
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| Permanent link to this record |
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Author |
Horzum, S.; Çakir, D.; Suh, J.; Tongay, S.; Huang, Y.-S.; Ho, C.-H.; Wu, J.; Sahin, H.; Peeters, F.M. |
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| |
Title |
Formation and stability of point defects in monolayer rhenium disulfide |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
89 |
Issue |
15 |
Pages |
155433 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently, rhenium disulfide (ReS2) monolayers were experimentally extracted by conventional mechanical exfoliation technique from as-grown ReS2 crystals. Unlike the well-known members of transition metal dichalcogenides (TMDs), ReS2 crystallizes in a stable distorted-1T structure and lacks an indirect to direct gap crossover. Here we present an experimental and theoretical study of the formation, energetics, and stability of the most prominent lattice defects in monolayer ReS2. Experimentally, irradiation with 3-MeV He+2 ions was used to break the strong covalent bonds in ReS2 flakes. Photoluminescence measurements showed that the luminescence from monolayers is mostly unchanged after highly energetic a particle irradiation. In order to understand the energetics of possible vacancies in ReS2 we performed systematic first-principles calculations. Our calculations revealed that the formation of a single sulfur vacancy has the lowest formation energy in both Re and S rich conditions and a random distribution of such defects are energetically more preferable. Sulfur point defects do not result in any spin polarization whereas the creation of Re-containing point defects induce magnetization with a net magnetic moment of 1-3 mu B. Experimentally observed easy formation of sulfur vacancies is in good agreement with first-principles calculations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000337301200009 |
Publication Date |
2014-04-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
130 |
Open Access |
|
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the bilateral project FWO-TUBITAK, and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. was supported by a FWO Pegasus Long Marie Curie Fellowship. D. C. was supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:118410 |
Serial |
1250 |
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| Permanent link to this record |
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Author |
Xu, B.; Milošević, M.V.; Lin, S.-H.; Peeters, F.M.; Jankó, B. |
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Title |
Formation of multiple-flux-quantum vortices in mesoscopic superconductors from simulations of calorimetric, magnetic, and transport properties |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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| |
Volume |
107 |
Issue |
5 |
Pages |
057002,1-057002,4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Because of strong flux confinement in mesoscopic superconductors, a giant vortex may appear in the ground state of the system in an applied magnetic field. This multiquanta vortex can then split into individual vortices (and vice versa) as a function of, e.g., applied current, magnetic field, or temperature. Here we show that such transitions can be identified by calorimetry, as the formation or splitting of a giant vortex results in a clear jump in measured heat capacity versus external drive. We attribute this phenomenon to an abrupt change in the density of states of the quasiparticle excitations in the vortex core(s), and further link it to a sharp change of the magnetic susceptibility at the transitionproving that the formation of a giant vortex can also be detected by magnetometry. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000293333100006 |
Publication Date |
2011-07-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.462 |
Times cited |
26 |
Open Access |
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Notes |
; We thank O. Bourgeois, T. Yokoyama, M. Eschrig, and M. Ichioka for discussions. This work was supported by FWO-Vlaanderen, the Belgian Science Policy (IAP), the bilateral project Flanders-USA, NSF NIRT, ECS-0609249, and Institute of Theoretical Sciences, Notre Dame. ; |
Approved |
Most recent IF: 8.462; 2011 IF: 7.370 |
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| |
Call Number |
UA @ lucian @ c:irua:91237 |
Serial |
1263 |
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| Permanent link to this record |
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Author |
Silhanek, A.V.; Milošević, M.V.; Kramer, R.B.G.; Berdiyorov, G.R.; Vondel van de, J.; Luccas, R.F.; Puig, T.; Peeters, F.M.; Moshchalkov, V.V. |
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Title |
Formation of stripelike flux patterns obtained by freezing kinematic vortices in a superconducting Pb film |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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| |
Volume |
104 |
Issue |
1 |
Pages |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We demonstrate experimentally and theoretically that the dissipative state of superconducting samples with a periodic array of holes at high current densities consists of flux rivers resulting from a short-range attractive interaction between vortices. This dynamically induced vortex-vortex attraction results from the migration of quasiparticles out of the vortex core (kinematic vortices). We have directly visualized the formation of vortex chains by scanning Hall probe microscopy after freezing the dynamic state by a field cooling procedure at a constant bias current. Similar experiments carried out in a sample without holes show no hint of flux river formation. We shed light on this nonequilibrium phenomena modeled by time-dependent Ginzburg-Landau simulations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000273881900033 |
Publication Date |
2010-01-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.462 |
Times cited |
60 |
Open Access |
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| |
Notes |
; This work was supported by Methusalem funding by the Flemish government, the Flemish Science Foundation (FWO-VI), the Belgian Science Policy, and the ESF NES network. A. V. S., G. R. B., and J. V. d. V. acknowledge support from FWO-VI R. F. L. acknowledges support from I3P CSIC program and MAT2008-01022. ; |
Approved |
Most recent IF: 8.462; 2010 IF: 7.622 |
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| |
Call Number |
UA @ lucian @ c:irua:81009 |
Serial |
1265 |
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| Permanent link to this record |
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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 |
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| |
Volume |
97 |
Issue |
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Pages |
012172,1-012172,6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
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 |
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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 |
000276054100171 |
Publication Date |
2008-03-20 |
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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 |
1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:82320 |
Serial |
1266 |
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| Permanent link to this record |
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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 |
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| |
Volume |
22 |
Issue |
3 |
Pages |
034001,1-034001,8 |
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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 |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000263564500002 |
Publication Date |
2009-01-29 |
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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 |
0953-2048;1361-6668; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.878 |
Times cited |
14 |
Open Access |
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| |
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 |
