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Records |
Links |
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Author |
Engbarth, M.A.; Bending, S.J.; Milošević, M.V. |
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Title |
Geometry-driven vortex states in type-I superconducting Pb nanowires |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
83 |
Issue |
22 |
Pages |
224504-224504,7 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract  |
Hall probe magnetometry has been used to investigate the magnetization of individual cylindrically shaped Pb nanowires grown by electrocrystallization on a highly oriented pyrolytic graphite electrode. These measurements have been interpreted by comparison with three-dimensional Ginzburg-Landau (GL) calculations for nanowires with our sample parameters. We find that the measured superheating field and the critical field for surface superconductivity are strongly influenced by the temperature-dependent coherence length, ξ(T) and penetration depth λ(T) and their relationship to the nanowire diameter. As the temperature is increased toward Tc this drives a change in the superconductor-normal transition from first order irreversible to first order reversible and finally second order reversible. We find that the geometrical flux confinement in our type-I nanowires leads to the formation of a one-dimensional row of single-quantum vortices. While GL calculations show a quite uniform distribution of vortices in thin nanowires, clear vortex bunching is found as the diameter increases, suggesting a transition to a more classical type-I behavior. Subtle changes in minor magnetization loops also indicate that slightly different flux configurations can form with the same vorticity, which depend on the sample history. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000291888300012 |
Publication Date |
2011-06-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
19 |
Open Access |
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| |
Notes |
; We acknowledge valuable conversations with F. V. Kusmartsev and W. M. Wu at Loughborough University, UK. This work was supported by the EPSRC-UK under Grant No. EP/E039944/1, and the Flemish Science Foundation (FWO). ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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| |
Call Number |
UA @ lucian @ c:irua:90927 |
Serial |
1331 |
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| Permanent link to this record |
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Author |
Kao, K.-H.; Verhulst, A.S.; Van de Put, M.; Vandenberghe, W.G.; Sorée, B.; Magnus, W.; De Meyer, K. |
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| |
Title |
Tensile strained Ge tunnel field-effect transistors: k\cdot p material modeling and numerical device simulation |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
115 |
Issue |
4 |
Pages |
044505-44508 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Group IV based tunnel field-effect transistors generally show lower on-current than III-V based devices because of the weaker phonon-assisted tunneling transitions in the group IV indirect bandgap materials. Direct tunneling in Ge, however, can be enhanced by strain engineering. In this work, we use a 30-band k.p method to calculate the band structure of biaxial tensile strained Ge and then extract the bandgaps and effective masses at Gamma and L symmetry points in k-space, from which the parameters for the direct and indirect band-to-band tunneling (BTBT) models are determined. While transitions from the heavy and light hole valence bands to the conduction band edge at the L point are always bridged by phonon scattering, we highlight a new finding that only the light-holelike valence band is strongly coupling to the conduction band at the Gamma point even in the presence of strain based on the 30-band k.p analysis. By utilizing a Technology Computer Aided Design simulator equipped with the calculated band-to-band tunneling BTBT models, the electrical characteristics of tensile strained Ge point and line tunneling devices are self-consistently computed considering multiple dynamic nonlocal tunnel paths. The influence of field-induced quantum confinement on the tunneling onset is included. Our simulation predicts that an on-current up to 160 (260) mu A/mu m can be achieved along with on/off ratio > 10(6) for V-DD = 0.5V by the n-type (p-type) line tunneling device made of 2.5% biaxial tensile strained Ge. (C) 2014 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000331210800113 |
Publication Date |
2014-01-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979;1089-7550; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
26 |
Open Access |
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Notes |
; Authors would like to thank Dr. Mohammad Ali Pourghaderi for useful discussions on the nonparabolicity. Authors would also like to thank Professor Eddy Simoen and Dr. Yosuke Shimura for useful discussions about the validity of modeled bandgaps and effective masses. This work was also supported by IMEC's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 2.068; 2014 IF: 2.183 |
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| |
Call Number |
UA @ lucian @ c:irua:115800 |
Serial |
3505 |
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| Permanent link to this record |
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Author |
Sevik, C.; Çakir, D.; Gulseren, O.; Peeters, F.M. |
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Title |
Peculiar piezoelectric properties of soft two-dimensional materials |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
120 |
Issue |
120 |
Pages |
13948-13953 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first principles calculations based on density functional theory to unveil the piezoelectric properties (i.e., piezoelectric stress (e(11)) and piezoelectric strain (d(11)) coefficients) of these monolayer materials with chemical formula MX (where M = Be, Mg, Ca, Sr, Ba, Zr, Cd and X = S, Se, Te). We found that these two-dimensional materials have peculiar piezoelectric properties with d(11) coefficients 1 order of magnitude larger than those of commercially utilized bulk materials. A clear trend in their piezoelectric properties emerges, which |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000379457000010 |
Publication Date |
2016-06-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.536 |
Times cited |
39 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK between Flanders and Turkey. We acknowledge the support from the Scientific and Technological Research Council of Turkey (TUBITAK-115F024). 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 (Cal-cUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from the Scientific and Technological Research Council of Turkey (TUBITAK-113F333) and the support from Anadolu University (BAP-1407F335, -1505F200), and the Turkish Academy of Sciences (TUBA-GEBIP). ; |
Approved |
Most recent IF: 4.536 |
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| |
Call Number |
UA @ lucian @ c:irua:134948 |
Serial |
4222 |
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| Permanent link to this record |
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Author |
Mao, J.; Jiang, Y.; Moldovan, D.; Li, G.; Watanabe, K.; Taniguchi, T.; Masir, M.R.; Peeters, F.M.; Andrei, E.Y. |
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Title |
Realization of a tunable artificial atom at a supercritically charged vacancy in graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nature physics |
Abbreviated Journal |
Nat Phys |
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| |
Volume |
12 |
Issue |
12 |
Pages |
545-549 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Graphene’s remarkable electronic properties have fuelled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor graphene’s electronic properties and to control its charge carriers. Here we show that a single-atom vacancy in graphene can stably host a local charge and that this charge can be gradually built up by applying voltage pulses with the tip of a scanning tunnelling microscope. The response of the conduction electrons in graphene to the local charge is monitored with scanning tunnelling and Landau level spectroscopy, and compared to numerical simulations. As the charge is increased, its interaction with the conduction electrons undergoes a transition into a supercritical regime where itinerant electrons are trapped in a sequence of quasi-bound states which resemble an artificial atom. The quasi-bound electron states are detected by a strong enhancement of the density of states within a disc centred on the vacancy site which is surrounded by halo of hole states. We further show that the quasi-bound states at the vacancy site are gate tunable and that the trapping mechanism can be turned on and off, providing a mechanism to control and guide electrons in graphene. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000377475700011 |
Publication Date |
2016-02-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1745-2473 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
22.806 |
Times cited |
93 |
Open Access |
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Notes |
; Funding was provided by DOE-FG02-99ER45742 (STM/STS), NSF DMR 1207108 (fabrication and characterization). Theoretical work supported by ESF-EUROCORES-EuroGRAPHENE, FWO-VI and Methusalem programme of the Flemish government. We thank V. F. Libisch, M. Pereira and E. Rossi for useful discussions. ; |
Approved |
Most recent IF: 22.806 |
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Call Number |
c:irua:134210 |
Serial |
4011 |
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Author |
Berdiyorov, G.R.; Mortazavi, B.; Ahzi, S.; Peeters, F.M.; Khraisheh, M.K. |
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Title |
Effect of straining graphene on nanopore creation using Si cluster bombardment: A reactive atomistic investigation |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
120 |
Issue |
120 |
Pages |
225108 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Graphene nanosheets have recently received a revival of interest as a new class of ultrathin, high-flux, and energy-efficient sieving membranes because of their unique two-dimensional and atomically thin structure, good flexibility, and outstanding mechanical properties. However, for practical applications of graphene for advanced water purification and desalination technologies, the creation of well controlled, high-density, and subnanometer diameter pores becomes a key factor. Here, we conduct reactive force-field molecular dynamics simulations to study the effect of external strain on nanopore creation in the suspended graphene by bombardment with Si clusters. Depending on the size and energy of the clusters, different kinds of topography were observed in the graphene sheet. In all the considered conditions, tensile strain results in the creation of nanopores with regular shape and smooth edges. On the contrary, compressive strain increases the elastic response of graphene to irradiation that leads to the formation of net-like defective structures with predominantly carbon atom chains. Our findings show the possibility of creating controlled nanopores in strained graphene by bombardment with Si clusters. Published by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000391535900022 |
Publication Date |
2016-12-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
10 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ lucian @ c:irua:141451 |
Serial |
4554 |
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Author |
Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C. |
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Title |
Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
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Volume |
201 |
Issue |
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Pages |
734-744 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000868911500004 |
Publication Date |
2022-09-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.9 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 10.9; 2023 IF: 6.337 |
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Call Number |
UA @ admin @ c:irua:191516 |
Serial |
7302 |
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Author |
Contino, A.; Ciofi, I.; Wu, X.; Asselberghs, I.; Celano, U.; Wilson, C.J.; Tokei, Z.; Groeseneken, G.; Sorée, B. |
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Title |
Modeling of edge scattering in graphene interconnects |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
IEEE electron device letters |
Abbreviated Journal |
Ieee Electr Device L |
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Volume |
39 |
Issue |
7 |
Pages |
1085-1088 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Graphene interconnects are being considered as a promising candidate for beyond CMOS applications, thanks to the intrinsic higher carrier mobility, lower aspect ratio and better reliability with respect to conventional Cu damascene interconnects. However, similarly to Cu, line edge roughness can seriously affect graphene resistance, something which must be taken into account when evaluating the related performance benefits. In this letter, we present a model for assessing the impact of edge scattering on the resistance of graphene interconnects. Our model allows the evaluation of the total mean free path in graphene lines as a function of graphene width, diffusive scattering probability and edge roughness standard deviation and autocorrelation length. We compare our model with other models from literature by benchmarking them using the same set of experimental data. We show that, as opposed to the considered models from literature, our model is capable to describe the mobility drop with scaling caused by significantly rough edges. |
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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 |
000437087400041 |
Publication Date |
2018-05-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0741-3106 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.048 |
Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.048 |
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Call Number |
UA @ lucian @ c:irua:152465UA @ admin @ c:irua:152465 |
Serial |
5114 |
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Author |
Ao, Z.M.; Peeters, F.M. |
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Title |
Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
114 |
Issue |
34 |
Pages |
14503-14509 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000281129100027 |
Publication Date |
2010-08-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
110 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.536; 2010 IF: 4.524 |
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Call Number |
UA @ lucian @ c:irua:84588 |
Serial |
882 |
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Author |
Stosic, D.; Stosic, D.; Ludermir, T.; Stosic, B.; Milošević, M.V. |
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Title |
GPU-advanced 3D electromagnetic simulations of superconductors in the Ginzburg-Landau formalism |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of computational physics |
Abbreviated Journal |
J Comput Phys |
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Volume |
322 |
Issue |
322 |
Pages |
183-198 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ginzburg-Landau theory is one of the most powerful phenomenological theories in physics, with particular predictive value in superconductivity. The formalism solves coupled nonlinear differential equations for both the electronic and magnetic responsiveness of a given superconductor to external electromagnetic excitations. With order parameter varying on the short scale of the coherence length, and the magnetic field being long-range, the numerical handling of 3D simulations becomes extremely challenging and time-consuming for realistic samples. Here we show precisely how one can employ graphics-processing units (GPUs) for this type of calculations, and obtain physics answers of interest in a reasonable time-frame – with speedup of over 100x compared to best available CPU implementations of the theory on a 2563grid. (C) 2016 Elsevier Inc. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000381585100010 |
Publication Date |
2016-06-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.744 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported through research grants from Brazilian agencies CNPq (306719/2012-6, 140840/2016-8) and FACEPE (IBPG-0510-1.03/15), BOF-UA, and the Research Foundation-Flanders (FWO-Vlaanderen). ; |
Approved |
Most recent IF: 2.744 |
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Call Number |
UA @ lucian @ c:irua:137115 |
Serial |
4354 |
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| Permanent link to this record |
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Author |
Kao, K.-H.; Verhulst, A.S.; Vandenberghe, W.G.; Sorée, B.; Groeseneken, G.; De Meyer, K. |
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Title |
Direct and indirect band-to-band tunneling in germanium-based TFETs |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
IEEE transactions on electron devices |
Abbreviated Journal |
Ieee T Electron Dev |
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Volume |
59 |
Issue |
2 |
Pages |
292-301 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Germanium is a widely used material for tunnel FETs because of its small band gap and compatibility with silicon. Typically, only the indirect band gap of Ge at 0.66 eV is considered. However, direct band-to-band tunneling (BTBT) in Ge should be included in tunnel FET modeling and simulations since the energy difference between the Ge conduction band edges at the L and G valleys is only 0.14 eV at room temperature. In this paper, we theoretically calculate the parameters A and B of Kane's direct and indirect BTBT models at different tunneling directions ([100], [110], and [111]) for Si, Ge and unstrained Si1-xGex. We highlight how the direct BTBT component becomes more important as the Ge mole fraction increases. The calculation of the band-to-band generation rate in the uniform electric field limit reveals that direct tunneling always dominates over indirect tunneling in Ge. The impact of the direct transition in Ge on the performance of two realistic tunnel field-effect transistor configurations is illustrated with TCAD simulations. The influence of field-induced quantum confinement is included in the analysis based on a back-of-the-envelope calculation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000299430200005 |
Publication Date |
2011-12-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0018-9383;1557-9646; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.605 |
Times cited |
212 |
Open Access |
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| |
Notes |
; Manuscript received August 5, 2011; revised October 5, 2011 and October 28, 2011; accepted October 30, 2011. Date of publication December 7, 2011; date of current version January 25, 2012. This work was supported by the Interuniversity Microelectronics Center's (IMEC) Industrial Affiliation Program. The work of W. G. Vandenberghe was supported by a Ph.D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). The review of this paper was arranged by Editor A. Schenk. ; |
Approved |
Most recent IF: 2.605; 2012 IF: 2.062 |
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| |
Call Number |
UA @ lucian @ c:irua:97215 |
Serial |
708 |
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| Permanent link to this record |
| |
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| |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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| |
Title |
Electronic and dynamical properties of Si/Ge core-shell nanowires |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
82 |
Issue |
11 |
Pages |
113411-113411,4 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Full ab initio techniques are applied to study the electronic and dynamical properties of free standing, hydrogen-passivated Si/Ge core-shell nanowires oriented along the [110] direction. All studied wires exhibit a direct band gap and are found to be structurally stable. The different contributions of the core and shell atoms to the phonon spectra are identified. The acoustic phonon velocities and the frequencies of some typical optical modes are compared with those of pure Si and Ge nanowires. These depend either on the concentration or on the type of core material. Optical modes are hardened and longitudinal acoustic velocities are softened with decreasing wire diameter. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000282270000001 |
Publication Date |
2010-09-29 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and NOI-BOF (University of Antwerp). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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| |
Call Number |
UA @ lucian @ c:irua:85421 |
Serial |
995 |
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| Permanent link to this record |
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| |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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| |
Title |
Easily doped p-type, low hole effective mass, transparent oxides |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
20446 |
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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 |
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe. |
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| |
Address |
EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium |
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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 |
English |
Wos |
000369568900001 |
Publication Date |
2016-02-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.259 |
Times cited |
55 |
Open Access |
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| |
Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government–department EWI. |
Approved |
Most recent IF: 4.259 |
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| |
Call Number |
c:irua:131611 |
Serial |
4036 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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| |
Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
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| |
Volume |
109 |
Issue |
2 |
Pages |
286-292 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Woodbury, N.Y. |
Editor |
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Language |
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Wos |
000270506500014 |
Publication Date |
2009-09-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1063-7761;1090-6509; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
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| |
Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
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| Permanent link to this record |
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Author |
Croitoru, M.D.; Shanenko, A.A.; Kaun, C.C.; Peeters, F.M. |
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Title |
Superconducting nanowires: interplay of discrete transverse modes with supercurrent |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
80 |
Issue |
2 |
Pages |
024513,1-024513,11 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
From a numerical solution of the Bogoliubov-de Gennes equations, we investigate an interplay of the transverse discrete modes with a longitudinal supercurrent in a metallic cylindrical superconducting nanowire. The superconductor-to-normal transition induced by a longitudinal superflow of electrons is found to occur as a cascade of jumps in the order parameter (supercurrent and superfluid density) as a function of the superfluid velocity for diameters d<1015 nm (for Al parameters) and sufficiently low temperatures T<0.30.4Tc, with Tc the critical temperature. When approaching Tc, the jumps are smoothed into steplike but continuous drops. A similar picture occurs for d>1520 nm. Only when the diameter exceeds 5070 nm the quantum-size cascades are fully washed out, and we arrive at the mesoscopic regime. Below this regime the critical current density jc exhibits the quantum-size oscillations with pronounced resonant enhancements: the smaller the diameter, the more significant is the enhancement. Thickness fluctuations of real samples will smooth out such oscillations into an overall growth of jc with decreasing nanowire diameter. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000268617500092 |
Publication Date |
2009-07-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
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| |
Call Number |
UA @ lucian @ c:irua:77949 |
Serial |
3358 |
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| Permanent link to this record |
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Author |
Berdiyorov, G.R.; Neek-Amal, M.; Peeters, F.M.; van Duin, A.C.T. |
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| |
Title |
Stabilized silicene within bilayer graphene : a proposal based on molecular dynamics and density-functional tight-binding calculations |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
89 |
Issue |
2 |
Pages |
024107-6 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Freestanding silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicenelike structures have been only realized on different substrates which turned out to exhibit versatile crystallographic structures that are very different from the theoretically predicted buckled phase of freestanding silicene. This calls for a different approach where silicene is stabilized using very weakly interacting surfaces. We propose here a route by using graphene bilayer as a scaffold. The confinement between the flat graphene layers results in a planar clustering of Si atoms with small buckling, which is energetically unfavorable in vacuum. Buckled hexagonal arrangement of Si atoms similar to freestanding silicene is observed for large clusters, which, in contrast to Si atoms on metallic surfaces, is only very weakly van der Waals coupled to the graphene layers. These clusters are found to be stable well above room temperature. Our findings, which are supported by density-functional tight-binding calculations, show that intercalating bilayer graphene with Si is a favorable route to realize silicene. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000332226200002 |
Publication Date |
2014-01-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
43 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A. was supported by the EU-Marie Curie IIF postdoc Fellowship/299855. One of us (F. M. P.) acknowledges discussions with Professor Hongjun Gao. G. R. B acknowledges the support of the King Fahd University of Petroleum and Minerals, Saudi Arabia, under the TPRG131-CS-15 DSR project. A.C.T.vD acknowledges funding from AFOSR Grants No. FA9550-10-1-0563 and No. FA9550-11-1-0158. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:115829 |
Serial |
3140 |
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| Permanent link to this record |
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Author |
Xu, P.; Dong, L.; Neek-Amal, M.; Ackerman, M.L.; Yu, J.; Barber, S.D.; Schoelz, J.K.; Qi, D.; Xu, F.; Thibado, P.M.; Peeters, F.M.; |
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Title |
Self-organized platinum nanoparticles on freestanding graphene |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
8 |
Issue |
3 |
Pages |
2697-2703 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Freestanding graphene membranes were successfully functionalized with platinum nanoparticles (Pt NPs). High-resolution transmission electron microscopy revealed a homogeneous distribution of single-crystal Pt NPs that tend to exhibit a preferred orientation. Unexpectedly, the NPs were also found to be partially exposed to the vacuum with the top Pt surface raised above the graphene substrate, as deduced from atomic-scale scanning tunneling microscopy images and detailed molecular dynamics simulations. Local strain accumulation during the growth process is thought to be the origin of the NP self-organization. These findings are expected to shape future approaches in developing Pt NP catalysts for fuel cells as well as NP-functionalized graphene-based high-performance electronics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000333539400085 |
Publication Date |
2014-02-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1936-0851;1936-086X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.942 |
Times cited |
38 |
Open Access |
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| |
Notes |
; M.N.A. acknowledges financial support by the EU-Marie Curie IIF postdoc Fellowship/299855. F.M.P. acknowledges financial support by the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. L.D. acknowledges financial support by the Taishan Overseas Scholar program (tshw20091005), the International Science & Technology Cooperation Program of China (2014DFA60150), the National Natural Science Foundation of China (51172113), the Shandong Natural Science Foundation (JQ201118), the Qingdao Municipal Science and Technology Commission (12-1-4-136-hz), and the National Science Foundation (DMR-0821159). P.M.T. is thankful for the financial support of the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. ; |
Approved |
Most recent IF: 13.942; 2014 IF: 12.881 |
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| |
Call Number |
UA @ lucian @ c:irua:116881 |
Serial |
2978 |
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| Permanent link to this record |
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Author |
Magnus, W.; Brosens, F.; Sorée, B. |
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| |
Title |
Time dependent transport in 1D micro- and nanostructures: solving the Boltzmann and Wigner-Boltzmann equations |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
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| |
Volume |
193 |
Issue |
1 |
Pages |
012004,1-012004,4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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| |
Abstract |
For many decades the Boltzmann distribution function has been used to calculate the non-equilibrium properties of mobile particles undergoing the combined action of various scattering mechanisms and externally applied force fields. When the latter give rise to the occurrence of inhomogeneous potential profiles across the region through which the particles are moving, the numerical solution of the Boltzmann equation becomes a highly complicated task. In this work we highlight a particular algorithm that can be used to solve the time dependent Boltzmann equation as well as its quantum mechanical extension, the WignerBoltzmann equation. As an illustration, we show the calculated distribution function describing electrons propagating under the action of both a uniform and a pronouncedly non-uniform electric field. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000277100400004 |
Publication Date |
2009-11-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1742-6596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
2 |
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:82861 |
Serial |
3667 |
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| Permanent link to this record |
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Author |
Xu, B.; Milošević, M.V.; Peeters, F.M. |
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Title |
Second-order multiple-quanta flux entry into a perforated spherical mesoscopic superconductor |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
82 |
Issue |
21 |
Pages |
214501-214501,7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Flux entry in type-II superconductors without prominent symmetry is a first-order phase transition, where flux enters conventionally gradual in units of a flux quantum. Here we show that neither is necessarily the case in a mesoscopic superconducting sphere with a perforation. In axially applied magnetic field, vortices initially occupy the hole, and can oppose further flux entry in the sample. As a result, multiple-quanta flux entry is found at significantly higher field, and it can manifest as a second-order transition due to suppressed geometric barrier at the equatorial belt of the sample. At high fields a new state is found, with gradually destroyed condensate from the equator inwards, the exact opposite of surface superconductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000286737800007 |
Publication Date |
2010-12-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
2 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-V1), the Belgian Science Policy (IAP), and the ESF “Nanoscience and Engineering in Superconductivity” program. ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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| |
Call Number |
UA @ lucian @ c:irua:88039 |
Serial |
2957 |
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| Permanent link to this record |
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Author |
Ao, Z.; Jiang, Q.; Li, S.; Liu, H.; Peeters, F.M.; Li, S.; Wang, G. |
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Title |
Enhancement of the stability of fluorine atoms on defective graphene and at graphene/fluorographene interface |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
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Volume |
7 |
Issue |
7 |
Pages |
19659-19665 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000361252400018 |
Publication Date |
2015-08-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
7.504 |
Times cited |
35 |
Open Access |
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| |
Notes |
; We acknowledge the financial supports from the Chancellor's Research Fellowship Program of the University of Technology Sydney, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish Government. This research was also supported by the National Computational Infrastructure (NCI) through the merit allocation scheme and used the NCI resources and facilities in Canberra, Australia. ; |
Approved |
Most recent IF: 7.504; 2015 IF: 6.723 |
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| |
Call Number |
UA @ lucian @ c:irua:128703 |
Serial |
4177 |
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| Permanent link to this record |
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Author |
Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Multiband flattening and linear Dirac band structure in graphene with impurities |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review B |
Abbreviated Journal |
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| |
Volume |
107 |
Issue |
7 |
Pages |
075401-75408 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000994364500006 |
Publication Date |
2023-02-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:197431 |
Serial |
8822 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Peeters, F.M. |
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| |
Title |
The electronic, optical, and thermoelectric properties of monolayer PbTe and the tunability of the electronic structure by external fields and defects |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physica Status Solidi B-Basic Solid State Physics |
Abbreviated Journal |
Phys Status Solidi B |
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| |
Volume |
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Issue |
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Pages |
2000182-12 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
First‐principles calculations, within the framework of density functional theory, are used to investigate the structural, electronic, optical, and thermoelectric properties of monolayer PbTe. The effect of layer thickness, electric field, strain, and vacancy defects on the electronic and magnetic properties is systematically studied. The results show that the bandgap decreases as the layer thickness increases from monolayer to bulk. With application of an electric field on bilayer PbTe, the bandgap decreases from 70 meV (0.2 V Å⁻¹) to 50 meV (1 V Å⁻¹) when including spin–orbit coupling (SOC). Application of uniaxial strain induces a direct‐to‐indirect bandgap transition for strain greater than +6%. In addition, the bandgap decreases under compressive biaxial strain (with SOC). The effect of vacancy defects on the electronic properties of PbTe is also investigated. Such vacancy defects turn PbTe into a ferromagnetic metal (single vacancy Pb) with a magnetic moment of 1.3 μB, and into an indirect semiconductor with bandgap of 1.2 eV (single Te vacancy) and 1.5 eV (double Pb + Te vacancy). In addition, with change of the Te vacancy concentration, a bandgap of 0.38 eV (5.55%), 0.43 eV (8.33%), and 0.46 eV (11.11%) is predicted. |
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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 |
000527679200001 |
Publication Date |
2020-04-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0370-1972 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.6 |
Times cited |
37 |
Open Access |
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| |
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS TMD and the Flemish Science Foundation (FWO-Vl). The authors are thankful for comments by Mohan Verma from the Computational Nanoionics Research Lab, Department of Applied Physics, Bhilai, India and to Francesco Buonocore from ENEA, Casaccia Research Centre, Rome, Italy. ; |
Approved |
Most recent IF: 1.6; 2020 IF: 1.674 |
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| |
Call Number |
UA @ admin @ c:irua:168730 |
Serial |
6502 |
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| Permanent link to this record |
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Author |
Ullah, S.; Hussain, A.; Syed, W.A.; Saqlain, M.A.; Ahmad, I.; Leenaerts, O.; Karim, A. |
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| |
Title |
Band-gap tuning of graphene by Be doping and Be, B co-doping : a DFT study |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
5 |
Issue |
5 |
Pages |
55762-55773 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and Be and boron (B) co-doped graphene systems. We observed that not only the concentration of impurity atoms is important to tune the band-gap to some desired level, but also the specific substitution sites play a key role. In our system, which consists of 32 atoms, a maximum of 4Be and, in the co-doped state, 2Be and 3B atom substitutions are investigated. Both dopants are electron deficient relative to C atoms and cause the Fermi level to shift downward (p-type doping). A maximum band gap of 1.44 eV can be achieved on incorporation of 4Be atoms. The introduction of Be is more sensitive in terms of geometry and stability than B. However, in opening the energy gap, Be is more effective than B and N (nitrogen). Our results offer the possibility to modify the band-gap of graphene sufficiently for utilization in diverse electronic device applications. |
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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 |
000357803200018 |
Publication Date |
2015-06-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2046-2069; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.108 |
Times cited |
33 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
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| |
Call Number |
c:irua:127167 |
Serial |
216 |
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| Permanent link to this record |
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Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Gonzalez-Hernandez, R.; Rivera-Julio, J.; Espejo, C.; Milošević, M.V.; Peeters, F.M. |
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Title |
Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
32 |
Issue |
14 |
Pages |
145502 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum. |
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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 |
000507894400001 |
Publication Date |
2019-12-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
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| |
Notes |
; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712-Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. The authors gratefully acknowledge the support from the High Performance Computing core facility CalcUA and the TOPBOF project at the University of Antwerp, Belgium; and the computing time granted on the supercomputer Mogon at Johannes Gutenberg University Mainz (hpc.uni-mainz.de). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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| |
Call Number |
UA @ admin @ c:irua:165644 |
Serial |
6330 |
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| Permanent link to this record |
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Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
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Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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| |
Volume |
538 |
Issue |
|
Pages |
148064 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000595860900001 |
Publication Date |
2020-10-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Hieu, N.N.; Ghergherehchi, M.; Feghhi, S.A.H.; Gogova, D. |
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Title |
Prediction of two-dimensional bismuth-based chalcogenides Bi₂X₃(X = S, Se, Te) monolayers with orthorhombic structure : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
54 |
Issue |
39 |
Pages |
395103 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
First-principles calculation is a very powerful tool for discovery and design of novel two-dimensional materials with unique properties needed for the next generation technology. Motivated by the successful preparation of Bi2S3 nanosheets with orthorhombic structure in the last year, herein we gain a deep theoretical insight into the crystal structure, stability, electronic and optical properties of Bi2X3 (X = S, Se, Te) monolayers of orthorhombic phase employing the first-principles calculations. The Molecular dynamics study, phonon spectra, criteria for elastic stability, and cohesive energy results confirm the desired stability of the Bi2X3 monolayers. From S, to Se and Te, the work function value as well as stability of the systems decrease due to the decline in electronegativity. Mechanical properties study reveals that Bi2X3 monolayers have brittle nature. The electronic bandgap values of Bi2S3, Bi2Se3 and Bi2Te3 monolayers are predicted by the HSE06 functional to be 2.05, 1.20 and 1.16 eV, respectively. By assessing the optical properties, it has been found that Bi2X3 monolayers can absorb ultraviolet light. The high in-plane optical anisotropy offers an additional degree of freedom in the design of optical devices. The properties revealed in our survey will stimulate and inspire the search for new approaches of orthorhombic Bi2X3 (X = S, Se, Te) monolayers synthesis and properties manipulation for fabrication of novel nanoelectronic and optoelectronic devices. |
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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 |
000674464700001 |
Publication Date |
2021-07-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.588 |
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| |
Call Number |
UA @ admin @ c:irua:179863 |
Serial |
7014 |
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| Permanent link to this record |
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Author |
Sen, H.S.; Sahin, H.; Peeters, F.M.; Durgun, E. |
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Title |
Monolayers of MoS2 as an oxidation protective nanocoating material |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
116 |
Issue |
8 |
Pages |
083508 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
First-principle calculations are employed to investigate the interaction of oxygen with ideal and defective MoS2 monolayers. Our calculations show that while oxygen atoms are strongly bound on top of sulfur atoms, the oxygen molecule only weakly interacts with the surface. The penetration of oxygen atoms and molecules through a defect-free MoS2 monolayer is prevented by a very high diffusion barrier indicating that MoS2 can serve as a protective layer for oxidation. The analysis is extended to WS2 and similar coating characteristics are obtained. Our calculations indicate that ideal and continuous MoS2 and WS2 monolayers can improve the oxidation and corrosion-resistance of the covered surface and can be considered as an efficient nanocoating material. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
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Corporate Author |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000342821600017 |
Publication Date |
2014-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979;1089-7550; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.068 |
Times cited |
52 |
Open Access |
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Notes |
; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). E.D. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. H.S. is supported by an FWO Pegasus-long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 2.068; 2014 IF: 2.183 |
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Call Number |
UA @ lucian @ c:irua:121101 |
Serial |
2194 |
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| Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Peeters, F.M. |
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Title |
Optical properties of GaS-Ca(OH)2 bilayer heterostructure |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
075111 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin heterostructures. |
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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 |
000369401000001 |
Publication Date |
2016-02-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:131614 |
Serial |
4220 |
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| Permanent link to this record |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Machine learning approach to constructing tight binding models for solids with application to BiTeCl |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
128 |
Issue |
21 |
Pages |
215107 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000597311900001 |
Publication Date |
2020-12-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.2 |
Times cited |
2 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:174380 |
Serial |
6691 |
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Author |
Szafran, B.; Bednarek, S.; Adamowski, J.; Tavernier, M.B.; Anisimovas, E.; Peeters, F.M. |
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Title |
Accuracy of the Hartree-Fock method for Wigner molecules at high magnetic fields |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
European physical journal : D : atomic, molecular and optical physics |
Abbreviated Journal |
Eur Phys J D |
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Volume |
28 |
Issue |
3 |
Pages |
373-380 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagoiialization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact, results allows as to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave functions become exact in the infinite magnetic-field limit. In this limit the charge density of the broken-symmetry solution call be identified with the classical charge distribution. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000220378400008 |
Publication Date |
2004-03-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1434-6060;1434-6079; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.288 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.288; 2004 IF: 1.692 |
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Call Number |
UA @ lucian @ c:irua:103246 |
Serial |
43 |
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| Permanent link to this record |
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Author |
Moors, K.; Sorée, B.; Magnus, W. |
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Title |
Validity criteria for Fermi's golden rule scattering rates applied to metallic nanowires |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
28 |
Issue |
28 |
Pages |
365302 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Fermi's golden rule underpins the investigation of mobile carriers propagating through various solids, being a standard tool to calculate their scattering rates. As such, it provides a perturbative estimate under the implicit assumption that the effect of the interaction Hamiltonian which causes the scattering events is sufficiently small. To check the validity of this assumption, we present a general framework to derive simple validity criteria in order to assess whether the scattering rates can be trusted for the system under consideration, given its statistical properties such as average size, electron density, impurity density et cetera. We derive concrete validity criteria for metallic nanowires with conduction electrons populating a single parabolic band subjected to different elastic scattering mechanisms: impurities, grain boundaries and surface roughness. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000380754400013 |
Publication Date |
2016-07-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.649 |
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Call Number |
UA @ lucian @ c:irua:135011 |
Serial |
4274 |
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| Permanent link to this record |
