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Author |
Hai, G.-Q.; Candido, L.; Brito, B.G.A.; Peeters, F.M. |
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Title |
Electron pairing: from metastable electron pair to bipolaron |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Journal of physics communications |
Abbreviated Journal |
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Volume |
2 |
Issue |
3 |
Pages |
Unsp 035017 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average correlation among many electrons in a crystal. In the periodic potential of the crystal with lattice constant larger than the effective Bohr radius of the valence electrons, these correlated electron pairs can form a metastable energy band above the corresponding single-electron band separated by an energy gap. In order to determine if these metastable electron pairs can be stabilized, we calculate the many-electron exchange-correlation renormalization and the polaron correction to the two-band system with single electrons and electron pairs. We find that the electron-phonon interaction is essential to counterbalance the Coulomb repulsion and to stabilize the electron pairs. The interplay of the electron-electron and electron-phonon interactions, manifested in the exchange-correlation energies, polaron effects, and screening, is responsible for the formation of electron pairs (bipolarons) that are located on the Fermi surface of the single-electron band. |
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IOP Publishing |
Place of Publication |
Bristol |
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Wos |
000434996900022 |
Publication Date |
2018-02-13 |
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Series Volume |
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Edition |
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ISSN |
2399-6528 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
9 |
Open Access |
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Notes |
; This work was supported by the Brazilian agencies FAPESP and CNPq. GQH would like to thank Prof. Bangfen Zhu for his invaluable support and expert advice. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:152079UA @ admin @ c:irua:152079 |
Serial |
5022 |
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Author |
Saberi-Pouya, S. |
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Title |
Many body properties in monolayer and doublelayer black phosphorus |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:151744 |
Serial |
5032 |
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Permanent link to this record |
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Author |
Kalashami, H.G.; Neek-Amal, M.; Peeters, F.M. |
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Title |
Slippage dynamics of confined water in graphene oxide capillaries |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
2 |
Issue |
7 |
Pages |
074004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The permeation of water between neighboring graphene oxide (GO) flakes, i.e., 2D nanochannels, are investigated using a simple model for the GO membrane. We simulate the hydrophilic behavior of nanocapillaries and study the effect of surface charge on the dynamical properties of water flow and the influence of Na+ and Cl- ions on water permeation. Our approach is based on extensive equilibrium molecular dynamics simulations to obtain a better understanding of water permeation through charged nanochannels in the presence of ions. We found significant change in the slippage dynamics of confined water such as a profound increase in viscosity/slip length with increasing charges over the surface. The slip length decreases one order of magnitude (i.e., 1/30) with increasing density of surface charge, while it increases by a factor of 2 with ion concentration. We found that commensurability induced by nanoconfinement plays an important role on the intrinsic dynamical properties of water. |
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Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
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Wos |
000439435200006 |
Publication Date |
2018-07-23 |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
; We acknowledge fruitful discussions with Andre K. Geim, Irina Grigorieva, and Rahul R. Nair. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:152409UA @ admin @ c:irua:152409 |
Serial |
5128 |
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Author |
Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Groeseneken, G. |
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Title |
Impact of calibrated band-tails on the subthreshold swing of pocketed TFETs |
Type |
P1 Proceeding |
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Year |
2018 |
Publication |
Conference digest
T2 – 76th Device Research Conference (DRC), JUN 24-27, 2018, Santa Barbara, CA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Ieee |
Place of Publication |
New york |
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ISSN |
978-1-5386-3028-0 |
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UA library record; WoS full record |
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Times cited |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:153780 |
Serial |
5106 |
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Author |
Callewaert, V. |
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Title |
Development and application of a non-local theory for the description of positron surface states |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:155688 |
Serial |
5089 |
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Permanent link to this record |
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Author |
de Aquino, B.R.C.H.T. |
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Title |
Carbon nanotubes and graphene based devices : from nanosensors to confined water |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:154838 |
Serial |
5081 |
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Permanent link to this record |
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Author |
Bekaert, J. |
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Title |
Ab initio description of multicomponent superconductivity in bulk to atomically thin materials |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
290 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:151304 |
Serial |
5192 |
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Permanent link to this record |
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Author |
de Aquino, B.R.C.H.T. |
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Title |
Carbon nanotubes and graphene based devices : from nanosensors to confined water |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
161 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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UA library record |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:154838 |
Serial |
5197 |
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Author |
Mulkers, J. |
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Title |
Confinement phenomena in chiral ferromagnetic films |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
156 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Times cited |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:156461 |
Serial |
5200 |
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Permanent link to this record |
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Author |
Callewaert, V. |
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Title |
Development and application of a non-local theory for the description of positron surface states |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
151 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:155688 |
Serial |
5204 |
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Author |
Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Batuk, M.; Hadermann, J.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Effect of zinc oxide modification by indium oxide on microstructure, adsorbed surface species, and sensitivity to CO |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Frontiers in materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
6 |
Pages |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Additives in semiconductor metal oxides are commonly used to improve sensing behavior of gas sensors. Due to complicated effects of additives on the materials microstructure, adsorption sites and reactivity to target gases the sensing mechanism with modified metal oxides is a matter of thorough research. Herein, we establish the promoting effect of nanocrystalline zinc oxide modification by 1-7 at.% of indium on the sensitivity to CO gas due to improved nanostructure dispersion and concentration of active sites. The sensing materials were synthesized via an aqueous coprecipitation route. Materials composition, particle size and BET area were evaluated using X-ray diffraction, nitrogen adsorption isotherms, high-resolution electron microscopy techniques and EDX-mapping. Surface species of chemisorbed oxygen, OH-groups, and acid sites were characterized by probe molecule techniques and infrared spectroscopy. It was found that particle size of zinc oxide decreased and the BET area increased with the amount of indium oxide. The additive was observed as amorphous indium oxide segregated on agglomerated ZnO nanocrystals. The measured concentration of surface species was higher on In2O3-modified zinc oxide. With the increase of indium oxide content, the sensor response of ZnO/In2O3 to CO was improved. Using in situ infrared spectroscopy, it was shown that oxidation of CO molecules was enhanced on the modified zinc oxide surface. The effect of modifier was attributed to promotion of surface OH-groups and enhancement of CO oxidation on the segregated indium ions, as suggested by DFT in previous work. |
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Wos |
000461540600001 |
Publication Date |
2019-03-15 |
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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 |
2296-8016 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
11 |
Open Access |
OpenAccess |
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Notes |
; Research was supported by the grant from Russian Science Foundation (project No. 18-73-00071). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:158540 |
Serial |
5205 |
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Author |
Flammia, L. |
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Title |
Emergent phenomena in nanostructured quantum-confined superconducting films |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
172 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:158197 |
Serial |
5208 |
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Permanent link to this record |
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Author |
Jelić, Ž. |
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Title |
Emergent vortex phenomena in spatially and temporally modulated superconducting condensates |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
181 p. |
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Keywords |
Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:149394 |
Serial |
5209 |
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Author |
Ribeiro Gomes, R. |
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Title |
The first order equations for the Ginzburg-Landau theory and the vortex states near a permalloy disk |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Pages |
220 p. |
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Doctoral thesis; Condensed Matter Theory (CMT) |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:152233 |
Serial |
5213 |
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Author |
Li, L. |
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Title |
First-principles studies of novel two-dimensional dirac materials |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
152 p. |
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Keywords |
Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:160527 |
Serial |
5214 |
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Permanent link to this record |
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Author |
Ghorbanfekr Kalashami, H. |
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Title |
Graphene-based membranes and nanoconfined water : molecular dynamics simulation study |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
243 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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UA library record |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:160548 |
Serial |
5216 |
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Permanent link to this record |
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Author |
Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Groeseneken, G. |
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Title |
Impact of calibrated band-tails on the subthreshold swing of pocketed TFETs |
Type |
P1 Proceeding |
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Year |
2018 |
Publication |
Conference digest
T2 – 76th Device Research Conference (DRC), JUN 24-27, 2018, Santa Barbara, CA |
Abbreviated Journal |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Wos |
000444728400086 |
Publication Date |
2018-09-07 |
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Abbreviated Series Title |
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Edition |
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ISSN |
978-1-5386-3028-0 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Times cited |
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Open Access |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:153780 |
Serial |
5217 |
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Author |
Kaintura, A.; Foss, K.; Couckuyt, I.; Dhaene, T.; Zografos, O.; Vaysset, A.; Sorée, B. |
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Title |
Machine Learning for Fast Characterization of Magnetic Logic Devices |
Type |
P1 Proceeding |
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Year |
2018 |
Publication |
(edaps 2018) |
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Pages |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
Non-charge-based logic devices are promising candidates for future logic circuits. Interest in studying and developing these devices has grown dramatically in the past decade as they possess key advantages over conventional CMOS technology. Due to their novel designs, a large number of micromagnetic simulations are required to fully characterize the behavior of these devices. The number and complexity of these simulations place large computational requirements on device development. We use state-of-the-art machine learning techniques to expedite identification of their behavior. Several intelligent sampling strategies are combined with machine learning multi-class classification models. These techniques are applied to a recently developed exchange-driven magnetic logic scheme that utilizes direct exchange coupling as the main driver. |
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Edition |
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ISSN |
978-1-5386-6592-3 |
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Additional Links |
UA library record; WoS full record |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:160484 |
Serial |
5219 |
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Author |
Saberi-Pouya, S. |
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Title |
Many body properties in monolayer and doublelayer black phosphorus |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
148 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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UA library record |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:151744 |
Serial |
5220 |
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Permanent link to this record |
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Author |
Domingos, J.L.C. |
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Title |
Study of colloidal systems of anisotropic magnetic particles |
Type |
Doctoral thesis |
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Year |
2018 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
114 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Additional Links |
UA library record |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:152284 |
Serial |
5232 |
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Permanent link to this record |
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Author |
Rezvani, S.J.; Perali, A.; Fretto, M.; De Leo, N.; Flammia, L.; Milošević, M.; Nannarone, S.; Pinto, N. |
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Title |
Substrate-induced proximity effect in superconducting niobium nanofilms |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Condensed Matter |
Abbreviated Journal |
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Volume |
4 |
Issue |
1 |
Pages |
4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000464289300001 |
Publication Date |
2018-12-31 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2410-3896 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
3 |
Open Access |
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Notes |
; This project was financially supported by University of Camerino, FAR project CESEMN. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:159463 |
Serial |
5233 |
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Permanent link to this record |
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Author |
Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B. |
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Title |
Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
3 |
Issue |
2 |
Pages |
024001 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000458161800001 |
Publication Date |
2019-02-06 |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
4 |
Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:157499 |
Serial |
5235 |
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Permanent link to this record |
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Author |
Van der Donck, M. |
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Title |
Excitonic complexes in transition metal dichalcogenides and related materials |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
224 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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UA library record |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:162525 |
Serial |
5412 |
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Author |
Vieira De Castro, L. |
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Title |
Properties of quasi particles on two dimensional materials and related structures |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
79 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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UA library record |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161999 |
Serial |
5424 |
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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. |
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Title |
Composite super-moiré lattices in double-aligned graphene heterostructures = Composite super-moire lattices in double-aligned graphene heterostructures |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Science Advances |
Abbreviated Journal |
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Volume |
5 |
Issue |
12 |
Pages |
eaay8897 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
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. |
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Wos |
000505069600089 |
Publication Date |
2019-12-21 |
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Series Volume |
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Edition |
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ISSN |
2375-2548 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
49 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:165754 |
Serial |
6289 |
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Permanent link to this record |
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Author |
Anđelković, M. |
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Title |
O(N) numerical methods for investigating graphene heterostructures and moiré patterns |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
207 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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UA library record |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:165205 |
Serial |
6315 |
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Author |
Bafekry, A.; Stampfl, C.; Ghergherehchi, M. |
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Title |
Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3, /C3N and / C3N4 van der Waals heterostructures |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nanotechnology (Bristol. Print) |
Abbreviated Journal |
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Pages |
295202 pp |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this paper, the effect of BC3, C3N and C3N4BC(3) and MoS2/C(3)N4 heterostructures are direct semiconductors with band gaps of 0.4 and 1.74 eV, respectively, while MoS2/C3N is a metal. Furthermore, the influence of strain and electric field on the electronic structure of these van der Waals heterostructures is investigated. The MoS2/BC3 heterostructure, for strains larger than -4%, transforms it into a metal where the metallic character is maintained for strains larger than -6%. The band gap decreases with increasing strain to 0.35 eV (at +2%), while for strain (>+6%) a direct-indirect band gap transition is predicted to occur. For the MoS2/C3N heterostructure, the metallic character persists for all strains considered. On applying an electric field, the electronic properties of MoS2/C3N4 are modified and its band gap decreases as the electric field increases. Interestingly, the band gap reaches 30 meV at +0.8 V/angstrom, and with increase above +0.8 V/angstrom, a semiconductor-to-metal transition occurs. Furthermore, we investigated effects of semi- and full-hydrogenation of MoS2/C3N and we found that it leads to a metallic and semiconducting character, respectively. |
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Wos |
000532366000001 |
Publication Date |
2020-04-09 |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
0957-4484 |
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
19 |
Open Access |
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Notes |
; This work has supported by the National Research Foundation of Korea(NRF) grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169523 |
Serial |
6444 |
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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. |
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Title |
Bandgap engineering of two-dimensional semiconductor materials |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
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Volume |
4 |
Issue |
1 |
Pages |
29-21 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000565588500001 |
Publication Date |
2020-08-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2397-7132 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
329 |
Open Access |
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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 |
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Call Number |
UA @ admin @ c:irua:172069 |
Serial |
6459 |
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Author |
Bafekry, A. |
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Title |
Investigation of the effects of defects and impurities on nanostructures consisting of Group IV and V elements using First-principles calculations |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Pages |
126 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:168738 |
Serial |
6554 |
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Author |
Conti, S. |
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Title |
Multi-band superfluidity and BEC-BCS crossover in novel ultrathin materials |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
123 p. |
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Keywords |
Doctoral thesis; Sociology; History; Condensed Matter Theory (CMT) |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169036 |
Serial |
6565 |
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