| Records |
| Author |
Wang, Z.; Wang, Y.B.; Yin, J.; Tovari, E.; Yang, Y.; Lin, L.; Holwill, M.; Birkbeck, J.; Perello, D.J.; Xu, S.; Zultak, J.; Gorbachev, R.V.; Kretinin, A.V.; Taniguchi, T.; Watanabe, K.; Morozov, S.V.; Andelkovic, M.; Milovanović, S.P.; Covaci, L.; Peeters, F.M.; Mishchenko, A.; Geim, A.K.; Novoselov, K.S.; Fal'ko, V.I.; Knothe, A.; Woods, C.R. |
| Title |
Composite super-moiré lattices in double-aligned graphene heterostructures = Composite super-moire lattices in double-aligned graphene heterostructures |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Science Advances |
Abbreviated Journal |
|
Volume  |
5 |
Issue |
12 |
Pages |
eaay8897 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
When two-dimensional (2D) atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals may influence each other's properties. Of particular interest is when the two crystals closely match and a moire pattern forms, resulting in modified electronic and excitonic spectra, crystal reconstruction, and more. Thus, moire patterns are a viable tool for controlling the properties of 2D materials. However, the difference in periodicity of the two crystals limits the reconstruction and, thus, is a barrier to the low-energy regime. Here, we present a route to spectrum reconstruction at all energies. By using graphene which is aligned to two hexagonal boron nitride layers, one can make electrons scatter in the differential moire pattern which results in spectral changes at arbitrarily low energies. Further, we demonstrate that the strength of this potential relies crucially on the atomic reconstruction of graphene within the differential moire super cell. |
| 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 |
000505069600089 |
Publication Date |
2019-12-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2375-2548 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
49 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:165754 |
Serial |
6289 |
| Permanent link to this record |
| |
|
| |
| Author |
Yasui, Y.; Lahabi, K.; Fernández Becerra, V.; Fermin, R.; Anwar, M.S.; Yonezawa, S.; Terashima, T.; Milošević, M.V.; Aarts, J.; Maeno, Y. |
| Title |
Spontaneous emergence of Josephson junctions in homogeneous rings of single-crystal Sr₂RuO₄ |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
npj Quantum Materials |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
1 |
Pages |
21-28 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The chiral p-wave order parameter in Sr2RuO4 would make it a special case amongst the unconventional superconductors. A consequence of this symmetry is the possible existence of superconducting domains of opposite chirality. At the boundary of such domains, the locally suppressed condensate can produce an intrinsic Josephson junction. Here, we provide evidence of such junctions using mesoscopic rings, structured from Sr2RuO4 single crystals. Our order parameter simulations predict such rings to host stable domain walls across their arms. This is verified with transport experiments on loops, with a sharp transition at 1.5 K, which show distinct critical current oscillations with periodicity corresponding to the flux quantum. In contrast, loops with broadened transitions at around 3 K are void of such junctions and show standard Little-Parks oscillations. Our analysis demonstrates the junctions are of intrinsic origin and makes a compelling case for the existence of superconducting domains. |
| 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 |
000525721000001 |
Publication Date |
2020-04-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2397-4648 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
10 |
Open Access |
|
| Notes |
; The authors would like to thank S. Goswami, A. Singh, M. Kupryianov, S. Bakurskiy, J. Jobst, T. Nakamura, K. Adachi, Y. Liu, and Y. Asano for valuable discussions and comments, and F. Hubler, Y. Nakamura, and Y. Yamaoka for their technical contribution. This work was supported by a Grant-in-Aid for Scientific Research on Innovative Areas “Topological Materials Science” (KAKENHI Grant Nos. JP15H05852, JP15K21717, JP15H05851), JSPS-EPSRC Core-to-Core program (A. Advanced Research Network), JSPS research fellow (KAKENHI Grant No. JP16J10404), Grant-in-Aid JSPS KAKENHI JP26287078 and JP17H04848, and the Netherlands Organisation for Scientific Research (NWO/OCW), as part of the Frontiers of Nanoscience program. V.F.B. acknowledges support from the Foundation for Polish Science through the IRA Programme co-financed by EU within SG OP. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:168553 |
Serial |
6613 |
| Permanent link to this record |
| |
|
| |
| Author |
Conti, S.; Neilson, D.; Peeters, F.M.; Perali, A. |
| Title |
Transition metal dichalcogenides as strategy for high temperature electron-hole superfluidity |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
1 |
Pages |
22-12 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Condensation of spatially indirect excitons, with the electrons and holes confined in two separate layers, has recently been observed in two different double layer heterostructures. High transition temperatures were reported in a double Transition Metal Dichalcogenide (TMD) monolayer system. We briefly review electron-hole double layer systems that have been proposed as candidates for this interesting phenomenon. We investigate the double TMD system WSe2/hBN/MoSe2, using a mean-field approach that includes multiband effects due to the spin-orbit coupling and self-consistent screening of the electron-hole Coulomb interaction. We demonstrate that the transition temperature observed in the double TMD monolayers, which is remarkably high relative to the other systems, is the result of (i) the large electron and hole effective masses in TMDs, (ii) the large TMD band gaps, and (iii) the presence of multiple superfluid condensates in the TMD system. The net effect is that the superfluidity is strong across a wide range of densities, which leads to high transition temperatures that extend as high as TBKT=150 K. |
| 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 |
|
Wos |
000523711200017 |
Publication Date |
2020-03-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2410-3896 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
7 |
Open Access |
|
| Notes |
; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation and the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:168658 |
Serial |
6636 |
| Permanent link to this record |
| |
|
| |
| Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
1 |
Pages |
54 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X-Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16-18% atomic substitution. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000650635200004 |
Publication Date |
2021-05-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2397-7132 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:179063 |
Serial |
7001 |
| Permanent link to this record |
| |
|
| |
| Author |
McLachlan, G.; Majdak, P.; Reijniers, J.; Peremans, H. |
| Title |
Towards modelling active sound localisation based on Bayesian inference in a static environment |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Acta Acustica |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
|
Pages |
45 |
| Keywords |
A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT) |
| Abstract |
Over the decades, Bayesian statistical inference has become a staple technique for modelling human multisensory perception. Many studies have successfully shown how sensory and prior information can be combined to optimally interpret our environment. Because of the multiple sound localisation cues available in the binaural signal, sound localisation models based on Bayesian inference are a promising way of explaining behavioural human data. An interesting aspect is the consideration of dynamic localisation cues obtained through self-motion. Here we provide a review of the recent developments in modelling dynamic sound localisation with a particular focus on Bayesian inference. Further, we describe a theoretical Bayesian framework capable to model dynamic and active listening situations in humans in a static auditory environment. In order to demonstrate its potential in future implementations, we provide results from two examples of simplified versions of that framework. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000709050000001 |
Publication Date |
2021-10-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:182453 |
Serial |
7035 |
| Permanent link to this record |
| |
|
| |
| Author |
Shi, W.; Pandey, T.; Lindsay, L.; Woods, L.M. |
| Title |
Vibrational properties and thermal transport in quaternary chalcogenides : the case of Te-based compositions |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
4 |
Pages |
045401 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gruneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5-4 W/mK at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity. |
| 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 |
|
| Language |
|
Wos |
000655931400005 |
Publication Date |
2021-04-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:179140 |
Serial |
7045 |
| Permanent link to this record |
| |
|
| |
| Author |
Rakesh Roshan, S.C.; Yedukondalu, N.; Pandey, T.; Kunduru, L.; Muthaiah, R.; Rajaboina, R.K.; Ehm, L.; Parise, J.B. |
| Title |
Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
ACS applied electronic materials |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
11 |
Pages |
5852-5863 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001096792500001 |
Publication Date |
2023-10-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2637-6113 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:201198 |
Serial |
9026 |
| Permanent link to this record |
| |
|
| |
| Author |
Zarenia, M.; Perali, A.; Neilson, D.; Peeters, F.M. |
| Title |
Enhancement of electron-hole superfluidity in double few-layer graphene |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
4 |
Issue |
4 |
Pages |
7319 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We propose two coupled electron-hole sheets of few-layer graphene as a new nanostructure to observe superfluidity at enhanced densities and enhanced transition temperatures. For ABC stacked few-layer graphene we show that the strongly correlated electron-hole pairing regime is readily accessible experimentally using current technologies. We find for double trilayer and quadlayer graphene sheets spatially separated by a nano-thick hexagonal boron-nitride insulating barrier, that the transition temperature for electron-hole superfluidity can approach temperatures of 40 K. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000346272900001 |
Publication Date |
2014-12-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
38 |
Open Access |
|
| Notes |
; We thank L. Benfatto, S. De Palo, and G. Senatore for helpful comments. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (POLATOM). ; |
Approved |
Most recent IF: 4.259; 2014 IF: 5.578 |
| Call Number |
UA @ lucian @ c:irua:122743 |
Serial |
1062 |
| Permanent link to this record |
| |
|
| |
| Author |
Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M. |
| Title |
Ground state configurations of vertically coupled quantum rings |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
2 |
Pages |
560-562 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000245877200097 |
Publication Date |
2007-02-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1610-1634;1610-1642; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:69665 |
Serial |
1386 |
| Permanent link to this record |
| |
|
| |
| Author |
Berdiyorov, G.R.; Peeters, F.M. |
| Title |
Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
| Volume |
4 |
Issue |
3 |
Pages |
1133-1137 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The effect of vacancy defects on the structural properties and the thermal stability of free standing silicene – a buckled structure of hexagonally arranged silicon atoms – is studied using reactive molecular dynamics simulations. Pristine silicene is found to be stable up to 1500 K, above which the system transits to a three-dimensional amorphous configuration. Vacancy defects result in local structural changes in the system and considerably reduce the thermal stability of silicene: depending on the size of the vacancy defect, the critical temperature decreases by more than 30%. However, the system is still found to be stable well above room temperature within our simulation time of 500 ps. We found that the, stability of silicene can be increased by saturating the dangling bonds at the defect edges by foreign atoms (e.g., hydrogen). |
| 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 |
|
Wos |
000327868400015 |
Publication Date |
2013-11-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.108 |
Times cited |
62 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. The authors are grateful to Prof. Adri van Duin for his support with the ReaxFF force field. ; |
Approved |
Most recent IF: 3.108; 2014 IF: 3.840 |
| Call Number |
UA @ lucian @ c:irua:112829 |
Serial |
1658 |
| Permanent link to this record |
| |
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| |
| Author |
Lin, S.-H.; Milošević, M.V.; Covaci, L.; Janko, B.; Peeters, F.M. |
| Title |
Quantum rotor in nanostructured superconductors |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
4 |
Issue |
|
Pages |
4542-4546 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Despite its apparent simplicity, the idealized model of a particle constrained to move on a circle has intriguing dynamic properties and immediate experimental relevance. While a rotor is rather easy to set up classically, the quantum regime is harder to realize and investigate. Here we demonstrate that the quantum dynamics of quasiparticles in certain classes of nanostructured superconductors can be mapped onto a quantum rotor. Furthermore, we provide a straightforward experimental procedure to convert this nanoscale superconducting rotor into a regular or inverted quantum pendulum with tunable gravitational field, inertia, and drive. We detail how these novel states can be detected via scanning tunneling spectroscopy. The proposed experiments will provide insights into quantum dynamics and quantum chaos. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000333555300007 |
Publication Date |
2014-04-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
4 |
Open Access |
|
| Notes |
; The work was supported by the Flemish Science Foundation (FWO-Vl), the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract W-31-109-Eng-38, and the US National Science Foundation via NSF-NIRT ECS-0609249. ; |
Approved |
Most recent IF: 4.259; 2014 IF: 5.578 |
| Call Number |
UA @ lucian @ c:irua:116848 |
Serial |
2785 |
| Permanent link to this record |
| |
|
| |
| Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
| Title |
Mo2C as a high capacity anode material: a first-principles study |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
4 |
Issue |
16 |
Pages |
6029-6035 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications. |
| 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 |
|
| Language |
|
Wos |
000374790700033 |
Publication Date |
2016-03-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
202 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
| Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
| Permanent link to this record |
| |
|
| |
| Author |
Sevik, C.; Wallbank, J.R.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
| Title |
Gate induced monolayer behavior in twisted bilayer black phosphorus |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| Volume |
4 |
Issue |
3 |
Pages |
035025 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic properties of bilayer black phosphorus with an interlayer twist angle of 90 degrees. These calculations are complemented with a simple (k) over right arrow . (p) over right arrow model which is able to capture most of the low energy features and is valid for arbitrary twist angles. The electronic spectrum of 90 degrees twisted bilayer black phosphorus is found to be x-y isotropic in contrast to the monolayer. However x-y anisotropy, and a partial return to monolayer-like behavior, particularly in the valence band, can be induced by an external out-of-plane electric field. Moreover, the preferred hole effective mass can be rotated by 90 degrees simply by changing the direction of the applied electric field. In particular, a +0.4 (-0.4) V angstrom(1) out-of-plane electric field results in a similar to 60% increase in the hole effective mass along the y (x) axis and enhances the m(y)*/m(x)* (m(x)*/m(y)*) ratio as much as by a factor of 40. Our DFT and (k) over right arrow . (p) over right arrow simulations clearly indicate that the twist angle in combination with an appropriate gate voltage is a novel way to tune the electronic and optical properties of bilayer phosphorus and it gives us a new degree of freedom to engineer the properties of black phosphorus based devices. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000406926600001 |
Publication Date |
2017-08-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.937 |
Times cited |
13 |
Open Access |
|
| Notes |
; This work was supported by the bilateral project between the The Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from TUBITAK (Grant No. 115F024), ERC Synergy grant Hetero2D and the EU Graphene Flagship Project. We also thank Vladimir Fal'ko for helpful discussions. ; |
Approved |
Most recent IF: 6.937 |
| Call Number |
UA @ lucian @ c:irua:145151 |
Serial |
4717 |
| Permanent link to this record |
| |
|
| |
| Author |
Peymanirad, F.; Singh, S.K.; Ghorbanfekr-Kalashami, H.; Novoselov, K.S.; Peeters, F.M.; Neek-Amal, M. |
| Title |
Thermal activated rotation of graphene flake on graphene |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| Volume |
4 |
Issue |
2 |
Pages |
025015 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000424399600005 |
Publication Date |
2017-02-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.937 |
Times cited |
16 |
Open Access |
|
| Notes |
; We would like to acknowledge Annalisa Fasolino and MM van Wijk for providing us with the implemented parameters of REBO-KC [5] in LAMMPS. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation. ; |
Approved |
Most recent IF: 6.937 |
| Call Number |
UA @ lucian @ c:irua:149364 |
Serial |
4984 |
| Permanent link to this record |
| |
|
| |
| Author |
Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. |
| Title |
First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
MRS advances |
Abbreviated Journal |
MRS Adv. |
| Volume |
4 |
Issue |
14 |
Pages |
813-820 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000466846700004 |
Publication Date |
2019-02-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2059-8521 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
3 |
Open Access |
Not_Open_Access: Available from 22.02.2020
|
| Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: NA |
| Call Number |
EMAT @ emat @UA @ admin @ c:irua:160121 |
Serial |
5179 |
| Permanent link to this record |
| |
|
| |
| Author |
Rezvani, S.J.; Perali, A.; Fretto, M.; De Leo, N.; Flammia, L.; Milošević, M.; Nannarone, S.; Pinto, N. |
| Title |
Substrate-induced proximity effect in superconducting niobium nanofilms |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
1 |
Pages |
4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Structural and superconducting properties of high-quality niobium nanofilms with different thicknesses are investigated on silicon oxide (SiO2) and sapphire substrates. The role played by the different substrates and the superconducting properties of the Nb films are discussed based on the defectivity of the films and on the presence of an interfacial oxide layer between the Nb film and the substrate. The X-ray absorption spectroscopy is employed to uncover the structure of the interfacial layer. We show that this interfacial layer leads to a strong proximity effect, especially in films deposited on a SiO2 substrate, altering the superconducting properties of the Nb films. Our results establish that the critical temperature is determined by an interplay between quantum-size effects, due to the reduction of the Nb film thicknesses, and proximity effects. The detailed investigation here provides reference characterizations and has direct and important implications for the fabrication of superconducting devices based on Nb nanofilms. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000464289300001 |
Publication Date |
2018-12-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2410-3896 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
3 |
Open Access |
|
| Notes |
; This project was financially supported by University of Camerino, FAR project CESEMN. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:159463 |
Serial |
5233 |
| Permanent link to this record |
| |
|
| |
| Author |
Chaves, A.; Azadani, J.G.; Alsalman, H.; da Costa, D.R.; Frisenda, R.; Chaves, A.J.; Song, S.H.; Kim, Y.D.; He, D.; Zhou, J.; Castellanos-Gomez, A.; Peeters, F.M.; Liu, Z.; Hinkle, C.L.; Oh, S.-H.; Ye, P.D.; Koester, S.J.; Lee, Y.H.; Avouris, P.; Wang, X.; Low, T. |
| Title |
Bandgap engineering of two-dimensional semiconductor materials |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
1 |
Pages |
29-21 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Semiconductors are the basis of many vital technologies such as electronics, computing, communications, optoelectronics, and sensing. Modern semiconductor technology can trace its origins to the invention of the point contact transistor in 1947. This demonstration paved the way for the development of discrete and integrated semiconductor devices and circuits that has helped to build a modern society where semiconductors are ubiquitous components of everyday life. A key property that determines the semiconductor electrical and optical properties is the bandgap. Beyond graphene, recently discovered two-dimensional (2D) materials possess semiconducting bandgaps ranging from the terahertz and mid-infrared in bilayer graphene and black phosphorus, visible in transition metal dichalcogenides, to the ultraviolet in hexagonal boron nitride. In particular, these 2D materials were demonstrated to exhibit highly tunable bandgaps, achieved via the control of layers number, heterostructuring, strain engineering, chemical doping, alloying, intercalation, substrate engineering, as well as an external electric field. We provide a review of the basic physical principles of these various techniques on the engineering of quasi-particle and optical bandgaps, their bandgap tunability, potentials and limitations in practical realization in future 2D device technologies. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000565588500001 |
Publication Date |
2020-08-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2397-7132 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
329 |
Open Access |
|
| Notes |
; Discussions and interactions with D.R. Reichman, F. Tavazza, N.M.R. Peres, and K. Choudhary are gratefully acknowledged. A.C. acknowledges financial support by CNPq, through the PRONEX/FUNCAP and PQ programs. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement No. 755655, ERCStG 2017 project 2D-TOPSENSE). Computational support from the Minnesota Supercomputing Institute (MSI) and EU Graphene Flagship funding (Grant Graphene Core 2, 785219) is acknowledged. R.F. acknowledges support from the Netherlands Organization for Scientific Research (NWO) through the research program Rubicon with project number 680-50-1515. D.H., J.Z., and X.W. acknowledge support by National Natural Science Foundation of China 61734003, 61521001, 61704073, 51861145202, and 61851401, and National Key Basic Research Program of China 2015CB921600 and 2018YFB2200500. J.Z. and Z.L. acknowledge support by RG7/18, MOE2017-T2-2-136, MOE2018-T3-1-002, and A*Star QTE program. S.H.S. and Y.H.L. acknowledge the support from IBS-R011-D1. Y.D.K. is supported by Samsung Research and Incubation Funding Center of Samsung Electronics under Project Number SRFC-TB1803-04. S.J.K acknowledges financial support by the National Science Foundation (NSF), under award DMR-1921629. T.L. and J.G.A. acknowledge funding support from NSF/DMREF under Grant Agreement No. 1921629. S.-H.O. acknowledges support from the U.S. National Science Foundation (NSF ECCS 1809723) and Samsung Global Research Outreach (GRO) project. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:172069 |
Serial |
6459 |
| Permanent link to this record |
| |
|
| |
| Author |
Raymenants, E.; Bultynck, O.; Wan, D.; Devolder, T.; Garello, K.; Souriau, L.; Thiam, A.; Tsvetanova, D.; Canvel, Y.; Nikonov, D.E.; Young, I.A.; Heyns, M.; Sorée, B.; Asselberghs, I.; Radu, I.; Couet, S.; Nguyen, V.D. |
| Title |
Nanoscale domain wall devices with magnetic tunnel junction read and write |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Nature Electronics |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
6 |
Pages |
392-398 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The manipulation of fast domain wall motion in magnetic nanostructures could form the basis of novel magnetic memory and logic devices. However, current approaches for reading and writing domain walls require external magnetic fields, or are based on conventional magnetic tunnel junctions (MTJs) that are not compatible with high-speed domain wall motion. Here we report domain wall devices based on perpendicular MTJs that offer electrical read and write, and fast domain wall motion via spin-orbit torque. The devices have a hybrid free layer design that consists of platinum/cobalt (Pt/Co) or a synthetic antiferromagnet (Pt/Co/Ru/Co) into the free layer of conventional MTJs. We show that our devices can achieve good tunnelling magnetoresistance readout and efficient spin-transfer torque writing that is comparable to current magnetic random-access memory technology, as well as domain wall depinning efficiency that is similar to stand-alone materials. We also show that a domain wall conduit based on a synthetic antiferromagnet offers the potential for reliable domain wall motion and faster write speed compared with a device based on Pt/Co. Domain wall devices based on perpendicular magnetic tunnel junctions with a hybrid free layer design can offer electrical read and write, and fast domain wall motion driven via spin-orbit torque. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000665011500005 |
Publication Date |
2021-06-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2520-1131 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:179673 |
Serial |
7003 |
| Permanent link to this record |
| |
|
| |
| Author |
Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Thermodynamic equilibrium theory revealing increased hysteresis in ferroelectric field-effect transistors with free charge accumulation |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Communications Physics |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
1 |
Pages |
86 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
At the core of the theoretical framework of the ferroelectric field-effect transistor (FeFET) is the thermodynamic principle that one can determine the equilibrium behavior of ferroelectric (FERRO) systems using the appropriate thermodynamic potential. In literature, it is often implicitly assumed, without formal justification, that the Gibbs free energy is the appropriate potential and that the impact of free charge accumulation can be neglected. In this Article, we first formally demonstrate that the Grand Potential is the appropriate thermodynamic potential to analyze the equilibrium behavior of perfectly coherent and uniform FERRO-systems. We demonstrate that the Grand Potential only reduces to the Gibbs free energy for perfectly non-conductive FERRO-systems. Consequently, the Grand Potential is always required for free charge-conducting FERRO-systems. We demonstrate that free charge accumulation at the FERRO interface increases the hysteretic device characteristics. Lastly, a theoretical best-case upper limit for the interface defect density D-FI is identified. The ferroelectric field-effect transistor, which has attracted much attention for application as both a highly energy-efficient logic device and a non-volatile memory device, has often been studied within the framework of equilibrium thermodynamics. Here, the authors theoretically demonstrate the importance of utilizing the correct thermodynamic potential and investigate the impact of free charge accumulation on the equilibrium performance of ferroelectric-based systems. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000645913400001 |
Publication Date |
2021-04-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2399-3650 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:179005 |
Serial |
7031 |
| Permanent link to this record |
| |
|
| |
| Author |
Polanco, C.A.; Pandey, T.; Berlijn, T.; Lindsay, L. |
| Title |
Defect-limited thermal conductivity in MoS₂ |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
1 |
Pages |
014004-14009 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The wide measured range of thermal conductivities (k) for monolayer MoS2 and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS2 using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS2 using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS2 is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS2 are more consistent because VS defects are not as prevalent. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000619240000001 |
Publication Date |
2020-01-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.4 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.4; 2020 IF: NA |
| Call Number |
UA @ admin @ c:irua:190510 |
Serial |
7757 |
| Permanent link to this record |
| |
|
| |
| Author |
Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G. |
| Title |
Atomic scale dynamics of ultrasmall germanium clusters |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
| Volume |
3 |
Issue |
897 |
Pages |
897 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000306099900024 |
Publication Date |
2012-06-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.124 |
Times cited |
90 |
Open Access |
|
| Notes |
Fwo; Iap; Iwt |
Approved |
Most recent IF: 12.124; 2012 IF: 10.015 |
| Call Number |
UA @ lucian @ c:irua:100340 |
Serial |
183 |
| Permanent link to this record |
| |
|
| |
| Author |
Xu, W.; Peeters, F.M.; Devreese, J.T. |
| Title |
The hot electron distribution of two-dimensional electrons in a polar semiconductor at zero temperature |
Type |
A3 Journal article |
| Year |
1991 |
Publication |
Journal of physics: C: condensed matter |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
|
Pages |
1783-1791 |
| Keywords |
A3 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
A1991FE35700009 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:948 |
Serial |
1490 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Duppen, B.; Tomadin, A.; Grigorenko, A.N.; Polini, M. |
| Title |
Current-induced birefringent absorption and non-reciprocal plasmons in graphene |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| Volume |
3 |
Issue |
3 |
Pages |
015011 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present extensive calculations of the optical and plasmonic properties of a graphene sheet carrying a dc current. By calculating analytically the density-density response function of current-carrying states at finite temperature, we demonstrate that an applied dc current modifies the Pauli blocking mechanism and that absorption acquires a birefringent character with respect to the angle between the in-plane light polarization and current flow. Employing the random phase approximation at finite temperature, we show that graphene plasmons display a degree of non-reciprocity and collimation that can be tuned with the applied current. We discuss the possibility to measure these effects. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000373936300031 |
Publication Date |
2016-02-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.937 |
Times cited |
5 |
Open Access |
|
| Notes |
This work was supported by the EC under the Graphene Flagship program (contract no. CNECT- ICT-604391) and MIUR through the program ‘Pro- getti Premiali 2012’ – Project ‘ABNANOTECH’. B.V. D. wishes to thank the Scuola Normale Superiore (Pisa, Italy) for the kind hospitality while this work was carried out and Research Foundation Flanders (FWO- Vl) for a PhD Fellowship. |
Approved |
Most recent IF: 6.937 |
| Call Number |
c:irua:131900 c:irua:131900 |
Serial |
4017 |
| Permanent link to this record |
| |
|
| |
| Author |
Leenaerts, O.; Vercauteren, S.; Schoeters, B.; Partoens, B. |
| Title |
System-size dependent band alignment in lateral two-dimensional heterostructures |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| Volume |
3 |
Issue |
3 |
Pages |
025012 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The electronic band alignment in semiconductor heterostructures is a key factor for their use in electronic applications. The alignment problem has been intensively studied for bulk systems but is less well understood for low-dimensional heterostructures. In this work we investigate the alignment in two-dimensional lateral heterostructures. First-principles calculations are used to show that the electronic band offset depends crucially on the width and thickness of the heterostructure slab. The particular heterostructures under study consist of thin hydrogenated and fluorinated diamond slabs which are laterally joined together. Two different limits for the band offset are observed. For infinitely wide heterostructures the vacuum potential above the two materials is aligned leading to a large step potential within the heterostructure. For infinitely thick heterostructure slabs, on the other hand, there is no potential step in the heterostructure bulk, but a large potential step in the vacuum region above the heterojunction is observed. The band alignment in finite systems depends on the particular dimensions of the system. These observations are shown to result from an interface dipole at the heterojunction that tends to align the band structures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000378571400032 |
Publication Date |
2016-04-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.937 |
Times cited |
19 |
Open Access |
|
| Notes |
This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government— department EWI. |
Approved |
Most recent IF: 6.937 |
| Call Number |
c:irua:132792 c:irua:132792 |
Serial |
4055 |
| Permanent link to this record |
| |
|
| |
| Author |
Yang, S.; Kang, J.; Yue, Q.; Coey, J.M.D.; Jiang, C. |
| Title |
Defect-modulated transistors and gas-enhanced photodetectors on ReS2 nanosheets |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
| Volume |
3 |
Issue |
3 |
Pages |
1500707 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000373149400011 |
Publication Date |
2016-01-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2196-7350; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.279 |
Times cited |
22 |
Open Access |
|
| Notes |
; This work was supported by the National Natural Science Foundations of China (NSFC) under Grant No.51331001. The authors thank S. Tongay for giving them the ReS<INF>2</INF> crystals. ; |
Approved |
Most recent IF: 4.279 |
| Call Number |
UA @ lucian @ c:irua:133232 |
Serial |
4159 |
| Permanent link to this record |
| |
|
| |
| Author |
Van der Donck, M.; De Beule, C.; Partoens, B.; Peeters, F.M.; Van Duppen, B. |
| Title |
Piezoelectricity in asymmetrically strained bilayer graphene |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| Volume |
3 |
Issue |
3 |
Pages |
035015 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: (i) twisted bilayer graphene, (ii) bilayer graphene where triaxial stress is applied to one layer and (iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000384072500003 |
Publication Date |
2016-08-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.937 |
Times cited |
10 |
Open Access |
|
| Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vl) through aspirant research grants to MVDD, CDB, and BVD. ; |
Approved |
Most recent IF: 6.937 |
| Call Number |
UA @ lucian @ c:irua:137203 |
Serial |
4361 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Peeters, F.M.; Senger, R.T.; Sahin, H. |
| Title |
Nanoribbons: From fundamentals to state-of-the-art applications |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Applied physics reviews |
Abbreviated Journal |
Appl Phys Rev |
| Volume |
3 |
Issue |
3 |
Pages |
041302 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Atomically thin nanoribbons (NRs) have been at the forefront of materials science and nanoelectronics in recent years. State-of-the-art research on nanoscale materials has revealed that electronic, magnetic, phononic, and optical properties may differ dramatically when their one-dimensional forms are synthesized. The present article aims to review the recent advances in synthesis techniques and theoretical studies on NRs. The structure of the review is organized as follows: After a brief introduction to low dimensional materials, we review different experimental techniques for the synthesis of graphene nanoribbons (GNRs) with their advantages and disadvantages. In addition, theoretical investigations on width and edge-shape-dependent electronic and magnetic properties, functionalization effects, and quantum transport properties of GNRs are reviewed. We then devote time to the NRs of the transition metal dichalcogenides (TMDs) family. First, various synthesis techniques, E-field-tunable electronic and magnetic properties, and edge-dependent thermoelectric performance of NRs of MoS2 and WS2 are discussed. Then, strongly anisotropic properties, growth-dependent morphology, and the weakly width-dependent bandgap of ReS2 NRs are summarized. Next we discuss TMDs having a T-phase morphology such as TiSe2 and stable single layer NRs of mono-chalcogenides. Strong edge-type dependence on characteristics of GaS NRs, width-dependent Seebeck coefficient of SnSe NRs, and experimental analysis on the stability of ZnSe NRs are reviewed. We then focus on the most recently emerging NRs belonging to the class of transition metal trichalcogenides which provide ultra-high electron mobility and highly anisotropic quasi-1D properties. In addition, width-, edge-shape-, and functionalization-dependent electronic and mechanical properties of blackphosphorus, a monoatomic anisotropic material, and studies on NRs of group IV elements (silicene, germanene, and stanene) are reviewed. Observation of substrate-independent quantum well states, edge and width dependent properties, the topological phase of silicene NRs are reviewed. In addition, H-2 concentration-dependent transport properties and anisotropic dielectric function of GeNRs and electric field and strain sensitive I-V characteristics of SnNRs are reviewed. We review both experimental and theoretical studies on the NRs of group III-V compounds. While defect and N-termination dependent conductance are highlighted for boron nitride NRs, aluminum nitride NRs are of importance due to their dangling bond, electric field, and strain dependent electronic and magnetic properties. Finally, superlattice structure of NRs of GaN/AlN, Si/Ge, G/BN, and MoS2/WS2 is reviewed. Published by AIP Publishing. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
|
| Language |
|
Wos |
000390443800013 |
Publication Date |
2016-11-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1931-9401 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
13.667 |
Times cited |
63 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges the support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. R.T.S. acknowledges the support from TUBITAK through Project No. 114F397. F.M.P. was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: 13.667 |
| Call Number |
UA @ lucian @ c:irua:140299 |
Serial |
4457 |
| Permanent link to this record |
| |
|
| |
| Author |
Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Uchimoto, Y.; Sakurai, Y.; Sakurai, H.; Bansil, A. |
| Title |
Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Science Advances |
Abbreviated Journal |
Sci. Adv. |
| Volume |
3 |
Issue |
8 |
Pages |
e1700971 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Reduction-oxidation (redox) reactions are the key processes that underlie the batteries powering smartphones, laptops, and electric cars. A redox process involves transfer of electrons between two species. For example, in a lithium-ion battery, current is generated when conduction electrons from the lithium anode are transferred to the redox orbitals of the cathode material. The ability to visualize or image the redox orbitals and how these orbitals evolve under lithiation and delithiation processes is thus of great fundamental and practical interest for understanding the workings of battery materials. We show that inelastic scattering spectroscopy using high-energy x-ray photons (Compton scattering) can yield faithful momentum space images of the redox orbitals by considering lithium iron phosphate (LiFePO4 or LFP) as an exemplar cathode battery material. Our analysis reveals a new link between voltage and the localization of transition metal 3d orbitals and provides insight into the puzzling mechanism of potential shift and how it is connected to the modification of the bond between the transition metal and oxygen atoms. Our study thus opens a novel spectroscopic pathway for improving the performance of battery materials. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000411589900055 |
Publication Date |
2017-08-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2375-2548 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
9 |
Open Access |
|
| Notes |
The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (grant no. DE-FG02-07ER46352) and benefited from the Northeastern University’s Advanced Scientific Computation Center and the National Energy Research Scientific Computing Center supercomputing center through DOE grant no. DEAC02-05CH11231. The work at Gunma University, Japan Synchrotron Radiation Research Institute (JASRI), and Kyoto University was supported by the Japan Science and Technology Agency. K.S. was supported by Grant-in-Aid for Young Scientists (B) from MEXT KAKENHI under grant nos. 24750065 and 15K17873. The Compton scattering experiments were performed with the approval of JASRI (proposal no. 2014A1289). V.C. was supported by the FWO-Vlaanderen through project no. G. 1161 0224.14N. |
Approved |
Most recent IF: NA |
| Call Number |
CMT @ cmt @c:irua:145034 |
Serial |
4637 |
| Permanent link to this record |
| |
|
| |
| Author |
Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B. |
| Title |
Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
2 |
Pages |
024001 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000458161800001 |
Publication Date |
2019-02-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
4 |
Open Access |
|
| Notes |
; We acknowledge the Research Foundation – Flanders (FWO) for supporting K.M.'s research visit at the University of Texas at Dallas, as well as the support by the National Research Fund Luxembourg (FNR) with ATTRACT Grant No. 7556175. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:157499 |
Serial |
5235 |
| Permanent link to this record |
| |
|
| |
| Author |
Litzius, K.; Leliaert, J.; Bassirian, P.; Rodrigues, D.; Kromin, S.; Lemesh, I.; Zazvorka, J.; Lee, K.-J.; Mulkers, J.; Kerber, N.; Heinze, D.; Keil, N.; Reeve, R.M.; Weigand, M.; Van Waeyenberge, B.; Schuetz, G.; Everschor-Sitte, K.; Beach, G.S.D.; Klaeui, M. |
| Title |
The role of temperature and drive current in skyrmion dynamics |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Nature Electronics |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
1 |
Pages |
30-36 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Magnetic skyrmions are topologically stabilized nanoscale spin structures that could be of use in the development of future spintronic devices. When a skyrmion is driven by an electric current it propagates at an angle relative to the flow of current-known as the skyrmion Hall angle (SkHA)-that is a function of the drive current. This drive dependence, as well as thermal effects due to Joule heating, could be used to tailor skyrmion trajectories, but are not well understood. Here we report a study of skyrmion dynamics as a function of temperature and drive amplitude. We find that the skyrmion velocity depends strongly on temperature, while the SkHA does not and instead evolves differently in the low- and high-drive regimes. In particular, the maximum skyrmion velocity in ferromagnetic devices is limited by a mechanism based on skyrmion surface tension and deformation (where the skyrmion transitions into a stripe). Our mechanism provides a complete description of the SkHA in ferromagnetic multilayers across the full range of drive strengths, illustrating that skyrmion trajectories can be engineered for device applications. An analysis of skyrmion dynamics at different temperatures and electric drive currents is used to develop a complete description of the skyrmion Hall angle in ferromagnetic multilayers from the creep to the flow regime and illustrates that skyrmion trajectories can be engineered for device applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000510860800012 |
Publication Date |
2020-01-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
11 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:167863 |
Serial |
6625 |
| Permanent link to this record |
