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Records |
Links |
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Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume  |
16 |
Issue |
40 |
Pages |
22299-22308 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
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Thesis |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000343072800042 |
Publication Date |
2014-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
43 |
Open Access |
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Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
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Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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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 |
000329926700040 |
Publication Date |
2013-12-03 |
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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 |
47 |
Open Access |
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Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
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| Permanent link to this record |
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Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
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Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000334602900052 |
Publication Date |
2014-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
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Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
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Author |
Mortazavi, B.; Bafekry, A.; Shahrokhi, M.; Rabczuk, T.; Zhuang, X. |
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Title |
ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Materials today energy |
Abbreviated Journal |
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Volume |
16 |
Issue |
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Pages |
Unsp 100392-8 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000539083500049 |
Publication Date |
2020-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2468-6069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.3 |
Times cited |
13 |
Open Access |
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Notes |
; B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 9.3; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:169752 |
Serial |
6655 |
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Author |
Sethu, K.K.V.; Ghosh, S.; Couet, S.; Swerts, J.; Sorée, B.; De Boeck, J.; Kar, G.S.; Garello, K. |
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Title |
Optimization of tungsten beta-phase window for spin-orbit-torque magnetic random-access memory |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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Volume |
16 |
Issue |
6 |
Pages |
064009 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Switching induced by spin-orbit torque (SOT) is being vigorously explored, as it allows the control of magnetization using an in-plane current, which enables a three-terminal magnetic-tunnel-junction geometry with isolated read and write paths. This significantly improves the device endurance and the read stability, and allows reliable subnanosecond switching. Tungsten in the beta phase, beta-W, has the largest reported antidamping SOT charge-to-spin conversion ratio (theta(AD) approximate to -60%) for heavy metals. However, beta-W has a limitation when one is aiming for reliable technology integration: the beta phase is limited to a thickness of a few nanometers and enters the alpha phase above 4 nm in our samples when industry-relevant deposition tools are used. Here, we report our approach to extending the range of beta-W, while simultaneously improving the SOT efficiency by introducing N and O doping of W. Resistivity and XRD measurements confirm the extension of the beta phase from 4 nm to more than 10 nm, and transport characterization shows an effective SOT efficiency larger than -44.4% (reaching approximately -60% for the bulk contribution). In addition, we demonstrate the possibility of controlling and enhancing the perpendicular magnetic anisotropy of a storage layer (Co-Fe-B). Further, we integrate the optimized W(O, N) into SOT magnetic random-access memory (SOT-MRAM) devices and project that, for the same thickness of SOT material, the switching current decreases by 25% in optimized W(O, N) compared with our standard W. Our results open the path to using and further optimizing W for integration of SOT-MRAM technology. |
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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 |
000729005800002 |
Publication Date |
2021-12-03 |
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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 |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.808 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:184832 |
Serial |
7007 |
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Author |
Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B. |
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Title |
Tailoring dirac plasmons via anisotropic dielectric environment by design |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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Volume |
16 |
Issue |
5 |
Pages |
054030 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level. |
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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 |
000720372500002 |
Publication Date |
2021-11-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.808 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:184063 |
Serial |
7028 |
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Author |
Tiwari, S.; Van de Put, M.; Sorée, B.; Hinkle, C.; Vandenberghe, W.G. |
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Title |
Reduction of magnetic interaction due to clustering in doped transition-metal dichalcogenides : a case study of Mn-, V-, and Fe-doped WSe₂ |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
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Volume |
16 |
Issue |
4 |
Pages |
4991-4998 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Using Hubbard-U-corrected density functional theory calculations, lattice Monte Carlo simulations, and spin Monte Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2 doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopant, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in Fe-, Mn-, and V-doped WSe2 in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2 becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms. |
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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 |
001155511900001 |
Publication Date |
2024-01-18 |
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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 |
1944-8244 |
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 |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:203830 |
Serial |
9169 |
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Author |
Park, K.; De Beule, C.; Partoens, B. |
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Title |
The ageing effect in topological insulators : evolution of the surface electronic structure of Bi2Se3 upon K adsorption |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
15 |
Issue |
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Pages |
113031-16 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
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Wos |
000326876100006 |
Publication Date |
2013-11-13 |
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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 |
1367-2630; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
45 |
Open Access |
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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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Author |
Ludu, A. |
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Title |
Fiber bundle description of flow and nonlinear hydrodynamics on circles |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of nonlinear mathematical physics |
Abbreviated Journal |
J Nonlinear Math Phy |
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Volume |
15 |
Issue |
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Pages |
157-170 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We introduce a differential geometry description of the path lines, stream lines and particles contours in hydrodynamics. We present a generalized form of a Korteweg-de Vries type of equation for the exterior of a circle. Nonlinearities from the boundary conditions, surface tension and the Euler equations are taken into account, but the flow is considered inviscid and irrotational. For the circular case we describe the traveling waves shapes, solitons and the particles trajectories. |
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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 |
000263517200012 |
Publication Date |
2008-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1402-9251;1776-0852; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.986 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 0.986; 2008 IF: 0.760 |
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Call Number |
UA @ lucian @ c:irua:94603 |
Serial |
1189 |
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Author |
Verberck, B.; Okazaki, T.; Tarakina, N.V. |
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Title |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
15 |
Issue |
41 |
Pages |
18108-18114 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. |
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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 |
000325400600045 |
Publication Date |
2013-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
9 |
Open Access |
|
|
| |
Notes |
; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
|
| |
Call Number |
UA @ lucian @ c:irua:112212 |
Serial |
2502 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Villegas, C.E.P.; Tavares, M.R.S.; Hai, G.-Q.; Peeters, F.M. |
|
| |
Title |
Sorting the modes contributing to guidance in strain-induced graphene waveguides |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
15 |
Issue |
|
Pages |
023015-11 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We propose a simple way of probing the number of modes contributing to the channeling in graphene waveguides which are formed by a gauge potential produced by mechanical strain. The energy mode structure for both homogeneous and non-homogeneous strain regimes is carefully studied using the continuum description of the Dirac equation. We found that high strain values privilege negative (instead of positive) group velocities throughout the guidance, sorting the types of modes flowing through it. We also show how the effect of a substrate-induced gap competes against the strain. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000314868000002 |
Publication Date |
2013-02-08 |
|
| |
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 |
7 |
Open Access |
|
|
| |
Notes |
; This work was supported by FAPESP, CNPq and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 3.786; 2013 IF: 3.671 |
|
| |
Call Number |
UA @ lucian @ c:irua:107667 |
Serial |
3056 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
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| |
Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
| |
Language |
|
Wos |
000323520600029 |
Publication Date |
2013-07-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
|
| |
Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
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| Permanent link to this record |
| |
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| |
|
Author |
Yang, S.; Wang, C.; Sahin, H.; Chen, H.; Li, Y.; Li, S.S.; Suslu, A.; Peeters, F.M.; Liu, Q.; Li, J.; Tongay, S.; |
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| |
Title |
Tuning the optical, magnetic, and electrical properties of ReSe2 by nanoscale strain engineering |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
|
| |
Volume |
15 |
Issue |
15 |
Pages |
1660-1666 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Creating materials with ultimate control over their physical properties is vital for a wide range of applications. From a traditional materials design perspective, this task often requires precise control over the atomic composition and structure. However, owing to their mechanical properties, low-dimensional layered materials can actually withstand a significant amount of strain and thus sustain elastic deformations before fracture. This, in return, presents a unique technique for tuning their physical properties by strain engineering. Here, we find that local strain induced on ReSe2, a new member of the transition metal dichalcogenides family, greatly changes its magnetic, optical, and electrical properties. Local strain induced by generation of wrinkle (1) modulates the optical gap as evidenced by red-shifted photoluminescence peak, (2) enhances light emission, (3) induces magnetism, and (4) modulates the electrical properties. The results not only allow us to create materials with vastly different properties at the nanoscale, but also enable a wide range of applications based on 2D materials, including strain sensors, stretchable electrodes, flexible field-effect transistors, artificial-muscle actuators, solar cells, and other spintronic, electromechanical, piezoelectric, photonic devices. |
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| |
Address |
|
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Washington |
Editor |
|
|
| |
Language |
|
Wos |
000351188000033 |
Publication Date |
2015-02-02 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
12.712 |
Times cited |
314 |
Open Access |
|
|
| |
Notes |
; This work is supported by Arizona State University, Research Seeding Program, the National Natural Science Foundation of China (91233120), and the National Basic Research Program of China (2011CB921901). Q., Liu acknowledges the support to this work by NSFC (10974037), NBRPC (2010CB934102), and the CAS Strategy Pilot program (XDA 09020300). S. Yang acknowledges financial support from China Postdoctoral Science Foundation (No. 2013M540127). ; |
Approved |
Most recent IF: 12.712; 2015 IF: 13.592 |
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| |
Call Number |
c:irua:125480 |
Serial |
3758 |
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| Permanent link to this record |
| |
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| |
|
Author |
Yin, L.; Juneja, R.; Lindsay, L.; Pandey, T.; Parker, D.S. |
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| |
Title |
Semihard iron-based permanent-magnet materials |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
|
| |
Volume |
15 |
Issue |
2 |
Pages |
024012 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Permanent magnets generally require a favorable, but difficult-to-achieve combination of high magnetization, Curie point, and magnetic anisotropy. Thus there have been few, if any, viable permanent magnets developed since the 1982 discovery of Nd2Fe14B [M. Sagawa, S. Fujimura, H. Yamamoto, Y. Matsuura, and S. Hirosawa, J. Appl. Phys. 57, 4094 (1985)]. Here we point out, both by direct first-principles calculations on the iron carbides and silicides Fe5C2, Fe5SiC, and Fe7C3 as well as a discussion of recent experimental findings, that there are numerous rare-earth-free iron-rich potential permanent-magnet materials with sufficient intrinsic magnetic properties to reasonably achieve room-temperature energy products of 20-25 MG Oe. This is substantially better than the performance of the best available rare-earth-free magnets based on ferrite, as well as shape-anisotropy-employing alnico. These magnets could plausibly fill, at low cost, the present performance “gap” [J. M. D. Coey, Scr. Mater. 67, 524 (2012)] between the best rare-earth-free magnets and rare-earth magnets such as Nd2Fe14B and Sm-Co. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000614707800002 |
Publication Date |
2021-02-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.808 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.808 |
|
| |
Call Number |
UA @ admin @ c:irua:176624 |
Serial |
6734 |
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| Permanent link to this record |
| |
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| |
|
Author |
Smeyers, R.; Milošević, M.V.; Covaci, L. |
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| |
Title |
Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
|
| |
Volume |
15 |
Issue |
9 |
Pages |
4561-4569 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000933052600001 |
Publication Date |
2023-02-07 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
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| |
Call Number |
UA @ admin @ c:irua:195249 |
Serial |
7340 |
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| Permanent link to this record |
| |
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| |
|
Author |
Scolfaro, D.; Finamor, M.; Trinchao, L.O.; Rosa, B.L.T.; Chaves, A.; Santos, P., V.; Iikawa, F.; Couto, O.D.D., Jr. |
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| |
Title |
Acoustically driven stark effect in transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
|
| |
Volume |
15 |
Issue |
9 |
Pages |
15371-15380 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The Stark effect is one of the most efficient mechanisms to manipulate many-body states in nanostructured systems. In mono- and few-layer transition metal dichalcogenides, it has been successfully induced by optical and electric field means. Here, we tune the optical emission energies and dissociate excitonic states in MoSe2 monolayers employing the 220 MHz in-plane piezoelectric field carried by surface acoustic waves. We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions. A model for the acoustically induced Stark effect yields neutral exciton and trion in-plane polarizabilities of 530 and 630 x 10(-5) meV/(kV/cm)(2), respectively, which are considerably larger than those reported for monolayers encapsulated in hexagonal boron nitride. Large in-plane polarizabilities are an attractive ingredient to manipulate and modulate multiexciton interactions in two-dimensional semiconductor nanostructures for optoelectronic applications. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000703553600129 |
Publication Date |
2021-08-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
13.942 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 13.942 |
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| |
Call Number |
UA @ admin @ c:irua:182545 |
Serial |
7415 |
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| Permanent link to this record |
| |
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| |
|
Author |
Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
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| |
Title |
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
|
| |
Volume |
15 |
Issue |
19 |
Pages |
8772-8780 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. |
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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 |
000976615200001 |
Publication Date |
2023-04-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
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| |
Call Number |
UA @ admin @ c:irua:196722 |
Serial |
8873 |
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| Permanent link to this record |
| |
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| |
|
Author |
Sevik, C.; Bekaert, J.; Milošević, M.V. |
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| |
Title |
Superconductivity in functionalized niobium-carbide MXenes |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
|
| |
Volume |
15 |
Issue |
19 |
Pages |
8792-8799 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000976973900001 |
Publication Date |
2023-04-11 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
|
| |
Call Number |
UA @ admin @ c:irua:196711 |
Serial |
8938 |
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| Permanent link to this record |
| |
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| |
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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 |
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| |
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 |
|
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 |
|
| Permanent link to this record |
| |
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| |
|
Author |
Peeters, F.M.; Vasilopoulos, P.; Shi, J. |
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| |
Title |
Density of states and Fermi level of a periodically modulated two-dimensional electron gas |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
14 |
Issue |
38 |
Pages |
8803-8816 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Explicit analytic expressions are obtained for the density of states D(E) and Fermi energy E-F of a two-dimensional electron gas in the presence of a weak and periodic unidirectional electric or magnetic modulation and of a uniform perpendicular magnetic field B. The Landau levels broaden into bands and their width, proportional to the modulation strength, oscillates with B and gives rise to Weiss oscillations in D(E), E-F and the transport coefficients. When both electric and magnetic modulations are present the position of the resulting oscillations depends on the ratio delta between the two modulation strengths. When the modulations are out of phase there is no shift in the position of the oscillations when delta varies and for a particular value of delta the oscillations are suppressed. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
London |
Editor |
|
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| |
Language |
|
Wos |
000178678400008 |
Publication Date |
2002-09-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.649 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.649; 2002 IF: 1.775 |
|
| |
Call Number |
UA @ lucian @ c:irua:104140 |
Serial |
640 |
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| Permanent link to this record |
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| |
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Author |
Van Holsbeke, C.; Vos, W.; van Hoorenbeeck, K.; Boudewyns, A.; Salgado, R.; Verdonck, P.R.; Ramet, J.; de Backer, J.; De Backer, W.; Verhulst, S.L. |
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| |
Title |
Functional respiratory imaging as a tool to assess upper airway patency in children with obstructive sleep apnea |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Sleep Medicine |
Abbreviated Journal |
Sleep Med |
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| |
Volume |
14 |
Issue |
5 |
Pages |
433-439 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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| |
Abstract |
Objective: We aim to investigate if anatomical and functional properties of the upper airway using computerized 3D models derived from computed tomography (CT) scans better predict obstructive sleep apnea (OSA) severity than standard clinical markers. Methods: Consecutive children with suspected OSA underwent polysomnography, clinical assessment of upper airway patency, and a CT scan while awake. A three-dimensional (3D) reconstruction of the pharyngeal airway was built from these images, and computational fluid dynamics modeling of low inspiratory flow was performed using open-source software. Results: Thirty-three children were included (23 boys; mean age, was 6.0 +/- 3.2 y). OSA was diagnosed in 23 patients. Children with OSA had a significantly lower volume of the overlap region between tonsils and the adenoids (median volume, 1408 mm compared to 2173 mm; p = 0.04), a lower mean cross-sectional area at this location (median volume, 69.3 mm(2) compared to 114.3 mm(2); p = 0.04), and a lower minimal cross-sectional area (median volume, 17.9 mm(2) compared to 25.9 mm(2); p = 0.05). Various significant correlations were found between several imaging parameters and the severity of OSA, most pronounced for upper airway conductance (r = -0.46) (p < 0.01) for correlation between upper airway conductance and the apnea-hypopnea index. No differences or significant correlations were observed with clinical parameters of upper airway patency. Preliminary data after treatment showed that none of the patients with residual OSA had their smallest cross-sectional area located in segment 3, and this frequency was significantly lower than in their peers whose sleep study normalized (64%; p = 0.05). Conclusion: Functional imaging parameters are highly correlated with OSA severity and are a more powerful correlate than clinical scores of upper airway patency. Preliminary data also showed that we could identify differences in the upper airway of those subjects who did not benefit from a local upper airway treatment. (c) 2013 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
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Wos |
000318612100009 |
Publication Date |
2013-03-07 |
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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 |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1389-9457; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.391 |
Times cited |
18 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 3.391; 2013 IF: 3.100 |
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| |
Call Number |
UA @ lucian @ c:irua:109015 |
Serial |
1302 |
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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 |
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Place of Publication |
Bristol |
Editor |
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| |
Language |
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Wos |
000304871700003 |
Publication Date |
2012-05-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
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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Author |
Fleurov, V.; Ivanov, V.A.; Peeters, F.M.; Vagner, I.D. |
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Title |
Spin-engineered quantum dots |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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| |
Volume |
14 |
Issue |
4 |
Pages |
361-365 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Spatially nonhomogeneously spin polarized nuclei are proposed as a new mechanism to monitor electron states in a nanostructure, or as a means to create and, if necessary, reshape such nanostructures in the course of the experiment. We found that a polarization of nuclear spins may lift the spin polarization of the electron states in a nanostructure and, if sufficiently strong, leads to a polarization of the electron spins. Polarized nuclear spins may form an energy landscape capable of binding electrons with energy up to several meV and the localization radius > 100 Angstrom. (C) 2002 Elsevier Science B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000177511900003 |
Publication Date |
2002-10-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.221 |
Times cited |
12 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.221; 2002 IF: 1.107 |
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| |
Call Number |
UA @ lucian @ c:irua:104150 |
Serial |
3088 |
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| Permanent link to this record |
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Author |
Verberck, B.; Michel, K.H.; Nikolaev, A.V. |
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Title |
The C60 molecules in (C60)N@SWCNT peapods: crystal field, intermolecular interactions and dynamics |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Fullerenes, nanotubes, and carbon nanostructures |
Abbreviated Journal |
Fuller Nanotub Car N |
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| |
Volume |
14 |
Issue |
2/3 |
Pages |
171-178 |
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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 |
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Editor |
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Language |
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Wos |
000238762900006 |
Publication Date |
2006-06-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1536-383X;1536-4046; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.35 |
Times cited |
10 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 1.35; 2006 IF: 0.462 |
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| |
Call Number |
UA @ lucian @ c:irua:60025 |
Serial |
3518 |
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| Permanent link to this record |
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Author |
Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S. |
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Title |
The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
14 |
Issue |
4 |
Pages |
1463-1467 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000298754500018 |
Publication Date |
2011-11-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
67 |
Open Access |
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Notes |
; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.123; 2012 IF: 3.829 |
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Call Number |
UA @ lucian @ c:irua:96266 |
Serial |
3578 |
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| Permanent link to this record |
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Author |
Mukhopadhyay, S.; Peeters, F.M. |
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Title |
The pinning effect in a parabolic quantum dot |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
14 |
Issue |
34 |
Pages |
8005-8010 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using improved Wigner-Brillouin perturbation theory we study resonant electron-phonon interaction in a semiconductor quantum dot. We predict pinning of the excited energy levels to the ground state level plus one optical phonon as a function of the strength of the confinement potential. This effect should be observable through optical spectroscopic measurements. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000178051800022 |
Publication Date |
2002-09-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2002 IF: 1.775 |
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Call Number |
UA @ lucian @ c:irua:102824 |
Serial |
3591 |
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| Permanent link to this record |
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Author |
Mogg, L.; Hao, G.-P.; Zhang, S.; Bacaksiz, C.; Zou, Y.; Haigh, S.J.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
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Title |
Atomically thin micas as proton-conducting membranes |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Nature nanotechnology |
Abbreviated Journal |
Nat Nanotechnol |
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| |
Volume |
14 |
Issue |
10 |
Pages |
962-+ |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Monolayers of graphene and hexagonal boron nitride (hBN) are highly permeable to thermal protons1,2. For thicker two-dimensional (2D) materials, proton conductivity diminishes exponentially, so that, for example, monolayer MoS2 that is just three atoms thick is completely impermeable to protons1. This seemed to suggest that only one-atom-thick crystals could be used as proton-conducting membranes. Here, we show that few-layer micas that are rather thick on the atomic scale become excellent proton conductors if native cations are ion-exchanged for protons. Their areal conductivity exceeds that of graphene and hBN by one to two orders of magnitude. Importantly, ion-exchanged 2D micas exhibit this high conductivity inside the infamous gap for proton-conducting materials3, which extends from ∼100 °C to 500 °C. Areal conductivity of proton-exchanged monolayer micas can reach above 100 S cm−2 at 500 °C, well above the current requirements for the industry roadmap4. We attribute the fast proton permeation to ~5-Å-wide tubular channels that perforate micas’ crystal structure, which, after ion exchange, contain only hydroxyl groups inside. Our work indicates that there could be other 2D crystals5 with similar nanometre-scale channels, which could help close the materials gap in proton-conducting 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 |
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Editor |
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Language |
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Wos |
000488977100016 |
Publication Date |
2019-09-02 |
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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 |
1748-3387; 1748-3395 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
38.986 |
Times cited |
37 |
Open Access |
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Notes |
; The work was supported by the Lloyd's Register Foundation, the Engineering and Physical Sciences Research Council (EPSRC)-EP/N010345/1, EP/M010619/1 and EP/ P009050/1, the European Research Council, the Graphene Flagship and the Royal Society. M.L.-H. acknowledges a Leverhulme Early Career Fellowship, G.-P.H. acknowledges a Marie Curie International Incoming Fellowship, and L.M. acknowledges the EPSRC NOWNano programme for funding. Y.Z. acknowledges the assistance of Eric Prestat in TEM specimen preparation. Computational resources were provided by the TUBITAK ULAKBIM High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 38.986 |
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Call Number |
UA @ admin @ c:irua:163589 |
Serial |
5407 |
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| Permanent link to this record |
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Author |
Griffin, E.; Mogg, L.; Hao, G.-P.; Kalon, G.; Bacaksiz, C.; Lopez-Polin, G.; Zhou, T.Y.; Guarochico, V.; Cai, J.; Neumann, C.; Winter, A.; Mohn, M.; Lee, J.H.; Lin, J.; Kaiser, U.; Grigorieva, I., V; Suenaga, K.; Ozyilmaz, B.; Cheng, H.-M.; Ren, W.; Turchanin, A.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
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Title |
Proton and Li-Ion permeation through graphene with eight-atom-ring defects |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
14 |
Issue |
6 |
Pages |
7280-7286 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries, and Stone-Wales defects are predicted to enhance graphene's proton permeability and may even allow small ions through, whereas larger species such as gas molecules should remain blocked. These expectations have so far remained untested in experiment. Here, we show that atomically thin carbon films with a high density of atomic-scale defects continue blocking all molecular transport, but their proton permeability becomes similar to 1000 times higher than that of defect-free graphene. Lithium ions can also permeate through such disordered graphene. The enhanced proton and ion permeability is attributed to a high density of eight-carbon-atom rings. The latter pose approximately twice lower energy barriers for incoming protons compared to that of the six-atom rings of graphene and a relatively low barrier of similar to 0.6 eV for Li ions. Our findings suggest that disordered graphene could be of interest as membranes and protective barriers in various Li-ion and hydrogen technologies. |
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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 |
000543744100086 |
Publication Date |
2020-05-19 |
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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 |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
34 |
Open Access |
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Notes |
; The work was supported by the Lloyd's Register Foundation, EPSRC-EP/N010345/1, the European Research Council, the Graphene Flagship, the Deutsche Forschungsgemeinschaft project TRR 234 “CataLight” (Project B7, Grant No. 364549901), and the research infrastructure Grant No. INST 275/25 7-1 FUGG. E.G. and L.M. acknowledge the EPSRC NowNANO programme for funding. ; |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
UA @ admin @ c:irua:170708 |
Serial |
6586 |
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| Permanent link to this record |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
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Volume |
14 |
Issue |
15 |
Pages |
4167 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
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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 |
000682047700001 |
Publication Date |
2021-07-27 |
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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 |
1996-1944 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.654 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 2.654 |
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Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
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| Permanent link to this record |
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Author |
Gogoi, A.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
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Title |
Arresting aqueous swelling of layered graphene-oxide membranes with H3O+ and OH- ions |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
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Volume |
14 |
Issue |
30 |
Pages |
34946-34954 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics |
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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 |
000835946500001 |
Publication Date |
2022-07-25 |
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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 |
1944-8244 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.5 |
Times cited |
1 |
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 9.5 |
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| |
Call Number |
UA @ admin @ c:irua:189467 |
Serial |
7127 |
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| Permanent link to this record |
