Records |
Author |
Duden, E.I.; Savaci, U.; Turan, S.; Sevik, C.; Demiroglu, I. |
Title |
Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
35 |
Issue |
8 |
Pages |
085301-85311 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes. |
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 |
000899825400001 |
Publication Date |
2022-12-05 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:193399 |
Serial |
7313 |
Permanent link to this record |
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Author |
Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. |
Title |
Magnus induced diode effect for skyrmions in channels with periodic potentials |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
35 |
Issue |
1 |
Pages |
015804-15810 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using a particle based model, we investigate the skyrmion dynamical behavior in a channel where the upper wall contains divots of one depth and the lower wall contains divots of a different depth. Under an applied driving force, skyrmions in the channels move with a finite skyrmion Hall angle that deflects them toward the upper wall for -x direction driving and the lower wall for +x direction driving. When the upper divots have zero height, the skyrmions are deflected against the flat upper wall for -x direction driving and the skyrmion velocity depends linearly on the drive. For +x direction driving, the skyrmions are pushed against the lower divots and become trapped, giving reduced velocities and a nonlinear velocity-force response. When there are shallow divots on the upper wall and deep divots on the lower wall, skyrmions get trapped for both driving directions; however, due to the divot depth difference, skyrmions move more easily under -x direction driving, and become strongly trapped for +x direction driving. The preferred -x direction motion produces what we call a Magnus diode effect since it vanishes in the limit of zero Magnus force, unlike the diode effects observed for asymmetric sawtooth potentials. We show that the transport curves can exhibit a series of jumps or dips, negative differential conductivity, and reentrant pinning due to collective trapping events. We also discuss how our results relate to recent continuum modeling on a similar skyrmion diode system. |
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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 |
000880827900001 |
Publication Date |
2022-10-22 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:192031 |
Serial |
7320 |
Permanent link to this record |
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Author |
Bekaert, J.; Bringmans, L.; Milošević, M.V. |
Title |
Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
35 |
Issue |
32 |
Pages |
325602-325610 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations. |
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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 |
000986281900001 |
Publication Date |
2023-05-03 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:196664 |
Serial |
8875 |
Permanent link to this record |
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Author |
Wang, S.; Tian, H.; Sun, M. |
Title |
Valley-polarized and enhanced transmission in graphene with a smooth strain profile |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
35 |
Issue |
30 |
Pages |
304002-304013 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We explore the influence of strain on the valley-polarized transmission of graphene by employing the wave-function matching and the non-equilibrium Green's function technique. When the transmission is along the armchair direction, we show that the valley polarization and transmission can be improved by increasing the width of the strained region and increasing (decreasing) the extensional strain in the armchair (zigzag) direction. It is noted that the shear strain does not affect transmission and valley polarization. Furthermore, when we consider the smooth strain barrier, the valley-polarized transmission can be enhanced by increasing the smoothness of the strain barrier. We hope that our finding can shed new light on constructing graphene-based valleytronic and quantum computing devices by solely employing strain. |
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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 |
000977124700001 |
Publication Date |
2023-04-11 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:196718 |
Serial |
8953 |
Permanent link to this record |
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Author |
Martin, É.; Gossuin, Y.; Bals, S.; Kavak, S.; Vuong, Q.L. |
Title |
Monte Carlo simulations of the magnetic behaviour of iron oxide nanoparticle ensembles: taking size dispersion, particle anisotropy, and dipolar interactions into account |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2022 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
Volume |
95 |
Issue |
12 |
Pages |
201 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
In this work, the magnetic properties of superparamagnetic iron oxide nanoparticles (SPIONs) submitted to an external magnetic field are studied using a Metropolis algorithm. The influence on the M(B) curves of the size distribution of the nanoparticles, of uniaxial anisotropy, and of dipolar interaction between the cores are examined, as well as the influence of drying the samples under a zero or non-zero magnetic field. It is shown that the anisotropy impacts the shape of the magnetization curves, which then deviate from a pure Langevin behaviour, whereas the dipolar interaction has no influence on the curves at 300 K for small particles (with a radius of 3 nm). The fitting of the magnetization curves of particles with magnetic anisotropy to a Langevin model (including a size distribution of the particles) can then lead to erroneous values of the distribution parameters. The simulation results are qualitatively compared to experimental results obtained for iron oxide nanoparticles (with a 3.21 nm median radius). |
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 |
000901937400001 |
Publication Date |
2022-12-21 |
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 |
1434-6028 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
1.6 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
The authors would like to thank Sophie Laurent from the University of Mons for the access to the Dynamic Light Scattering equipment. Computational resources have been provided by the Consortium des Equipements de Calcul Intensif (C ´ ECI), funded by the ´ Fonds de la Recherche Scientifique de Belgique (F.R.S.- FNRS) under Grant No. 2.5020.11 and by the Walloon Region. |
Approved |
Most recent IF: 1.6 |
Call Number |
EMAT @ emat @c:irua:192706 |
Serial |
7232 |
Permanent link to this record |
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Author |
Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M. |
Title |
Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
9 |
Pages |
095503 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes. |
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 |
000599465000001 |
Publication Date |
2020-11-25 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
OpenAccess |
Notes |
; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:174953 |
Serial |
6687 |
Permanent link to this record |
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Author |
González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M. |
Title |
Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
14 |
Pages |
145803 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics. |
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 |
000626453600001 |
Publication Date |
2021-04-07 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.649 |
Call Number |
CMT @ cmt @c:irua:177483 |
Serial |
6755 |
Permanent link to this record |
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Author |
Barbiellini, B.; Kuriplach, J.; Saniz, R. |
Title |
Study of rechargeable batteries using advanced spectroscopic and computational techniques |
Type |
Editorial |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
Volume |
6 |
Issue |
3 |
Pages |
26 |
Keywords |
Editorial; Electron microscopy for materials research (EMAT) |
Abstract |
Improving the efficiency and longevity of energy storage systems based on Li- and Na-ion rechargeable batteries presents a major challenge. The main problems are essentially capacity loss and limited cyclability. These effects are due to a hierarchy of factors spanning various length and time scales, interconnected in a complex manner. As a consequence, and in spite of several decades of research, a proper understanding of the ageing process has remained somewhat elusive. In recent years, however, combinations of advanced spectroscopy techniques and first-principles simulations have been applied with success to tackle this problem. In this Special Issue, we are pleased to present a selection of articles that, by precisely applying these methods, unravel key aspects of the reduction-oxidation reaction and intercalation processes. Furthermore, the approaches presented provide improvements to standard diagnostic and characterisation techniques, enabling the detection of possible Li-ion flow bottlenecks causing the degradation of capacity and cyclability. |
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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 |
000699368400001 |
Publication Date |
2021-07-26 |
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 |
2410-3896 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:181630 |
Serial |
6890 |
Permanent link to this record |
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Author |
Akgenc, B.; Sarikurt, S.; Yagmurcukardes, M.; Ersan, F. |
Title |
Aluminum and lithium sulfur batteries : a review of recent progress and future directions |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
25 |
Pages |
253002 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected. |
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 |
000655281200001 |
Publication Date |
2021-04-22 |
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 |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:179034 |
Serial |
6971 |
Permanent link to this record |
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Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
Title |
Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
32 |
Pages |
325702 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities. |
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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 |
000666698000001 |
Publication Date |
2021-05-28 |
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; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:179647 |
Serial |
6974 |
Permanent link to this record |
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Author |
Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D. |
Title |
Effect of mismatched electron-hole effective masses on superfluidity in double layer solid-state systems |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
Volume |
6 |
Issue |
2 |
Pages |
14 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Superfluidity has been predicted and now observed in a number of different electron-hole double-layer semiconductor heterostructures. In some of the heterostructures, such as GaAs and Ge-Si electron-hole double quantum wells, there is a strong mismatch between the electron and hole effective masses. We systematically investigate the sensitivity to unequal masses of the superfluid properties and the self-consistent screening of the electron-hole pairing interaction. We find that the superfluid properties are insensitive to mass imbalance in the low density BEC regime of strongly-coupled boson-like electron-hole pairs. At higher densities, in the BEC-BCS crossover regime of fermionic pairs, we find that mass imbalance between electrons and holes weakens the superfluidity and expands the density range for the BEC-BCS crossover regime. This permits screening to kill the superfluid at a lower density than for equal masses. |
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 |
000665155800001 |
Publication Date |
2021-04-07 |
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 |
2410-3896 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:179635 |
Serial |
6982 |
Permanent link to this record |
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Author |
Kocabas, T.; Cakir, D.; Sevik, C. |
Title |
First-principles discovery of stable two-dimensional materials with high-level piezoelectric response |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
11 |
Pages |
115705 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds. |
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 |
000605852800001 |
Publication Date |
2020-12-15 |
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; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:193761 |
Serial |
7971 |
Permanent link to this record |
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Author |
Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T. |
Title |
Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
1 |
Pages |
015501 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material. |
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 |
000577217600001 |
Publication Date |
2020-09-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:193762 |
Serial |
8425 |
Permanent link to this record |
|
|
|
Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Gonzalez-Hernandez, R.; Rivera-Julio, J.; Espejo, C.; Milošević, M.V.; Peeters, F.M. |
Title |
Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
32 |
Issue |
14 |
Pages |
145502 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
000507894400001 |
Publication Date |
2019-12-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.7 |
Times cited |
2 |
Open Access |
|
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 |
Call Number |
UA @ admin @ c:irua:165644 |
Serial |
6330 |
Permanent link to this record |
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|
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Author |
Lebedev, N.; Stehno, M.; Rana, A.; Gauquelin, N.; Verbeeck, J.; Brinkman, A.; Aarts, J. |
Title |
Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃ interfaces |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
5 |
Pages |
055001 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
|
Language |
|
Wos |
000588209300001 |
Publication Date |
2020-10-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
; NL and JA gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). The authors thank J Jobst, S Smink, K Lahabi and G Koster for useful discussion. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:173679 |
Serial |
6545 |
Permanent link to this record |
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|
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Author |
Lavor, I.R.; da Costa, D.R.; Chaves, A.; Farias, G.A.; Macedo, R.; Peeters, F.M. |
Title |
Magnetic field induced vortices in graphene quantum dots |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
32 |
Issue |
15 |
Pages |
155501 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The energy spectrum and local current patterns in graphene quantum dots (QD) are investigated for different geometries in the presence of an external perpendicular magnetic field. Our results demonstrate that, for specific geometries and edge configurations, the QD exhibits vortex and anti-vortex patterns in the local current density, in close analogy to the vortex patterns observed in the probability density current of semiconductor QD, as well as in the order parameter of mesoscopic superconductors. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
|
Language |
|
Wos |
000520149200001 |
Publication Date |
2019-12-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.7 |
Times cited |
5 |
Open Access |
|
Notes |
; This work was financially supported by the CAPES foundation and CNPq (Science Without Borders, PQ and FUNCAP/PRONEX programs). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:167670 |
Serial |
6558 |
Permanent link to this record |
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|
|
Author |
Bafekry, A.; Akgenc, B.; Ghergherehchi, M.; Peeters, F.M. |
Title |
Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
32 |
Issue |
35 |
Pages |
355504-355508 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices. |
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 |
000539375800001 |
Publication Date |
2020-04-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.7 |
Times cited |
45 |
Open Access |
|
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 Flemish Science Foundation (FW0-Vl). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:169756 |
Serial |
6616 |
Permanent link to this record |
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Author |
Conti, S.; Neilson, D.; Peeters, F.M.; Perali, A. |
Title |
Transition metal dichalcogenides as strategy for high temperature electron-hole superfluidity |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2020 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
Volume |
5 |
Issue |
1 |
Pages |
22-12 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Condensation of spatially indirect excitons, with the electrons and holes confined in two separate layers, has recently been observed in two different double layer heterostructures. High transition temperatures were reported in a double Transition Metal Dichalcogenide (TMD) monolayer system. We briefly review electron-hole double layer systems that have been proposed as candidates for this interesting phenomenon. We investigate the double TMD system WSe2/hBN/MoSe2, using a mean-field approach that includes multiband effects due to the spin-orbit coupling and self-consistent screening of the electron-hole Coulomb interaction. We demonstrate that the transition temperature observed in the double TMD monolayers, which is remarkably high relative to the other systems, is the result of (i) the large electron and hole effective masses in TMDs, (ii) the large TMD band gaps, and (iii) the presence of multiple superfluid condensates in the TMD system. The net effect is that the superfluidity is strong across a wide range of densities, which leads to high transition temperatures that extend as high as TBKT=150 K. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000523711200017 |
Publication Date |
2020-03-23 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2410-3896 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
13 |
Open Access |
|
Notes |
; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation and the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:168658 |
Serial |
6636 |
Permanent link to this record |
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Author |
Sun, M.-H.; Zhou, J.; Hu, Z.-Y.; Chen, L.-H.; Li, L.-Y.; Wang, Y.-D.; Xie, Z.-K.; Turner, S.; Van Tendeloo, G.; Hasan, T.; Su, B.-L. |
Title |
Hierarchical zeolite single-crystal reactor for excellent catalytic efficiency |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2020 |
Publication |
Matter |
Abbreviated Journal |
|
Volume |
3 |
Issue |
4 |
Pages |
1226-1245 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
As a size- and shape-selective catalyst, zeolites are widely used in petroleum and fine-chemicals processing. However, their small micropores severely hinder molecular diffusion and are sensitive to coke formation. Hierarchically porous zeolite single crystals with fully interconnected, ordered, and tunable multimodal porosity at macro-, meso-, and microlength scale, like in leaves, offer the ideal solution. However, their synthesis remains highly challenging. Here, we report a versatile confined zeolite crystallization process to achieve these superior properties. Such zeolite single crystals lead to significantly improved mass transport properties by shortening the diffusion length while maintaining shape-selective properties, endowing them with a high efficiency of zeolite crystals, enhanced catalytic activities and lifetime, highly reduced coke formation, and reduced deactivation rate in bulky-molecule reactions and methanol-to-olefins process. Their industrial utilization can lead to the design of innovative and intensified reactors and processes with highly enhanced efficiency and minimum energy consumption. |
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 |
000581132600021 |
Publication Date |
2020-08-12 |
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 |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:174329 |
Serial |
6727 |
Permanent link to this record |
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|
Author |
Silva, F.C.O.; Menezes, R.M.; Cabral, L.R.E.; de Souza Silva, C.C. |
Title |
Formation and stability of conformal spirals in confined 2D crystals |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
32 |
Issue |
50 |
Pages |
505401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the ground-state and dynamical properties of nonuniform two-dimensional (2D) clusters of long-range interacting particles. We demonstrate that, when the confining external potential is designed to produce an approximate 1/ r 2 density profile, the particles crystallize into highly ordered structures featuring spiral crystalline lines. Despite the strong inhomogeneity of the observed configurations, most of them are characterized by small density of topological defects, typical of conformal crystals, and the net topological charge induced by the simply-connected geometry of the system is concentrated near the cluster center. These crystals are shown to be robust with respect to thermal fluctuations up to a certain threshold temperature, above which the net charge is progressively redistributed from the center to the rest of the system and the topological order is lost. The crystals are also resilient to the shear stress produced by a small nonuniform azimuthal force field, rotating as a rigid body (RB). For larger forces, topological defects proliferate and the RB rotation gives place to plastic flow. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2020-08-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
Call Number |
UA @ admin @ c:irua:191093 |
Serial |
7978 |
Permanent link to this record |
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Author |
Kong, X.; Li, L.; Peeters, F.M. |
Title |
Graphene-based heterostructures with moire superlattice that preserve the Dirac cone: a first-principles study |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2019 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
31 |
Issue |
25 |
Pages |
255302 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In van der Waals heterostructures consisting of graphene and a substrate, lattice mismatch often leads to a moire pattern with a huge supercell, preventing its treatment within first- principles calculations. Previous theoretical works considered mostly simple stacking models such as AB, AA with straining the lattice of graphene to match that of the substrate. Here, we propose a moire superlattice build from graphene and porous graphene or graphyne like monolayers, having a lower interlayer binding energy, needing little strain in order to match the lattices. In contrast to the results from the simple stacking models, the present ab initio calculations for the moire superlattices show different properties in lattice structure, energy, and band structures. For example, the Dirac cone at the K point is preserved and a linear energy dispersion near the Fermi level is obtained. |
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 |
000464184300001 |
Publication Date |
2019-03-25 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
|
Notes |
; This work is supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) and the FLAG-ERA project TRANS-2D-TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:159314 |
Serial |
5215 |
Permanent link to this record |
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Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Gonzalez-Hernandez, R.; Rodriguez, J.A.; Milošević, M.V.; Peeters, F.M. |
Title |
Tunable 2D-gallium arsenide and graphene bandgaps in a graphene/GaAs heterostructure : an ab initio study |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2019 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
31 |
Issue |
26 |
Pages |
265502 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The bandgap behavior of 2D-GaAs and graphene have been investigated with van der Waals heterostructured into a yet unexplored graphene/GaAs bilayer, under both uniaxial stress along c axis and different planar strain distributions. The 2D-GaAs bandgap nature changes from Gamma-K indirect in isolated monolayer to Gamma-Gamma direct in graphene/GaAs bilayer. In the latter, graphene exhibits a bandgap of 5 meV. The uniaxial stress strongly affects the graphene electronic bandgap, while symmetric in-plane strain does not open the bandgap in graphene. Nevertheless, it induces remarkable changes on the GaAs bandgap-width around the Fermi level. However, when applying asymmetric in-plane strain to graphene/GaAs, the graphene sublattice symmetry is broken, and the graphene bandgap is open at the Fermi level to a maximum width of 814 meV. This value is much higher than that reported for just graphene under asymmetric strain. The Gamma-Gamma direct bandgap of GaAs remains unchanged in graphene/ GaAs under different types of applied strain. The analyses of phonon dispersion and the elastic constants yield the dynamical and mechanical stability of the graphene/GaAs system, respectively. The calculated mechanical properties for bilayer heterostructure are better than those of their constituent monolayers. This finding, together with the tunable graphene bandgap not only by the strength but also by the direction of the strain, enhance the potential for strain engineering of ultrathin group-III-V electronic devices hybridized by graphene. |
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 |
000465887100001 |
Publication Date |
2019-03-06 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
|
Notes |
; This work has been carried out with 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; and the partial support of DGAPA-UNAM project IN114817-3. The authors gratefully acknowledge the support from the High Performance Computing core facility CalcUA and the TOPBOF project at the University of Antwerp, Belgium; DGTIC-UNAM under project LANCAD-UNAM-DGTIC-150, and the computing time granted on the supercomputer Mogon at Johannes Gutenberg University Mainz (hpc.uni-mainz.de). ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:160216 |
Serial |
5236 |
Permanent link to this record |
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Author |
Rivera-Julio, J.; Gonzalez-Garcia, A.; Gonzalez-Hernandez, R.; Lopez-Perez, W.; Peeters, F.M.; Hernandez-Nieves, A.D. |
Title |
Vibrational properties of germanane and fluorinated germanene in the chair, boat, and zigzag-line configurations |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2019 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
31 |
Issue |
7 |
Pages |
075301 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electronic and vibrational properties of germanane and fluorinated germanene are studied within density functional theory (DFT) and density functional perturbation theory frameworks. Different structural configurations of germanane and fluorinated germanene are investigated. The energy difference between the different configurations are consistently smaller than the energy of thermal fluctuations for all the analyzed DFT functionals LDA, GGA, and hybrid functionals, which implies that, in principle, it is possible to find these different configurations in different regions of the sample as minority phases or local defects. We calculate the Raman and infrared spectra for these configurations by using ab initio calculations and compare it with available experimental spectra for germanane. Our results show the presence of minority phases compatible with the configurations analyzed in this work. As these low energy configurations are metastable the present work shows that the synthesis of these energy competing phases is feasible by selectively changing the synthesis conditions, which is an opportunity to expand in this way the availability of new two-dimensional compounds. |
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 |
000454925400001 |
Publication Date |
2018-11-27 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
9 |
Open Access |
|
Notes |
; We acknowledge financial support from PICT-2016-1087 from ANPCyT, PIP 2014-2016 00402 from CONICET and the Argentina-Belgium colaboration program SECYT-FWO FW/ 14/04. This work was also supported by 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. ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:156708 |
Serial |
5238 |
Permanent link to this record |
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|
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Author |
Wang, J.; Shin, Y.; Gauquelin, N.; Yang, Y.; Lee, C.; Jannis, D.; Verbeeck, J.; Rondinelli, J.M.; May, S.J. |
Title |
Physical properties of epitaxial SrMnO2.5−δFγoxyfluoride films |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2019 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
31 |
Issue |
36 |
Pages |
365602 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Recently, topotactic fluorination has become an alternative way of doping epitaxial perovskite oxides through anion substitution to engineer their electronic properties instead of the more commonly used cation substitution. In this work, epitaxial oxyfluoride SrMnO2.5−δ F γ films were synthesized via topotactic fluorination of SrMnO2.5 films using polytetrafluoroethylene as the fluorine source. Oxidized SrMnO3 films were also prepared for comparison with the fluorinated samples. The F content, probed by x-ray photoemission spectroscopy, was systematically controlled by adjusting fluorination conditions. Electronic transport measurements reveal that increased F content (up to γ = 0.14) systematically increases the electrical resistivity, despite the nominal electron-doping induced by F substitution for O in these films. In contrast, oxidized SrMnO3 exhibits a decreased resistivity and conduction activation energy. A blue-shift of optical absorption features occurs with increasing F content. Density functional theory calculations indicate that F acts as a scattering center for electronic transport, controls the observed weak ferromagnetic behavior of the films, and reduces the inter-band optical transitions in the manganite films. These results stand in contrast to bulk electron-doped La1−x Ce x MnO3, illustrating how aliovalent anionic substitutions can yield physical behavior distinct from A-site substituted perovskites with the same nominal B-site oxidation states. |
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 |
000472232000002 |
Publication Date |
2019-09-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
|
Notes |
Work at Drexel was supported by the National Science Foundation (NSF), grant number CMMI-1562223. Thin film synthesis utilized deposition instrumentation acquired through an Army Research Office DURIP grant (W911NF-14-1-0493). Y.S and J.M.R. were supported by NSF (Grant No. DMR-1454688). Calculations were performed using the QUEST HPC Facility at Northwestern, the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF Grant No. ACI-1053575, and the Center for Nanoscale Materials (Carbon Cluster). Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. J.V. and N. G. acknowledge funding from a GOA project “Solarpaint” of the University of Antwerp. D.J. acknowledges funding from FWO project G093417N from the Flemish fund for scientific research. |
Approved |
Most recent IF: 2.649 |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:161174 |
Serial |
5293 |
Permanent link to this record |
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Author |
Menezes, R.M.; Sardella, E.; Cabral, L.R.E.; de Souza Silva, C.C. |
Title |
Self-assembled vortex crystals induced by inhomogeneous magnetic textures |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2019 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
31 |
Issue |
17 |
Pages |
175402 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the self-assembly of vortices in a type-II superconducting disk subjected to highly nonuniform confining potentials produced by inhomogeneous magnetic textures. Using a series of numerical experiments performed within the Ginzburg–Landau theory, we show that vortices can arrange spontaneously in highly nonuniform, defect-free crystals, reminiscent of conformal lattices, even though the strict conditions for the conformal crystal are not fulfilled. These results contradict continuum-limit theory, which predicts that the order of a nonuniform crystal is unavoidably frustrated by the presence of topological defects. By testing different cooling routes of the superconductor, we observed several different self-assembled configurations, each of which corresponding to one in a set of allowed conformal transformations, which depends on the magnetic and thermal histories of the system. |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2019-01-30 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:191094 |
Serial |
8511 |
Permanent link to this record |
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Author |
Jakovljevic, D.Z.; Grujic, M.M.; Tadic, M.Z.; Peeters, F.M. |
Title |
Helical edge states in silicene and germanene nanorings in perpendicular magnetic field |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2018 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
30 |
Issue |
3 |
Pages |
035301 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
<script type='text/javascript'>document.write(unpmarked('Due to nonzero intrinsic spin-orbit interaction in buckled honeycomb crystal structures, silicene and germanene exhibit interesting topological properties, and are therefore candidates for the realization of the quantum spin Hall effect. We employ the Kane-Mele model to investigate the electron states in hexagonal silicene and germanene nanorings having either zigzag or armchair edges in the presence of a perpendicular magnetic field. We present results for the energy spectra as function of magnetic field, the electron density of the spin-up and spin-down states in the ring plane, and the calculation of the probability current density. The quantum spin Hall phase is found at the edges between the nontrivial topological phase in silicene and germanene and vacuum. We demonstrate that the helical edge states in zigzag silicene and germanene nanorings can be qualitatively well understood by means of classical magnetic moments. However, this is not the case for comparable-sized armchair nanorings, where the eigenfunctions spread throughout the ring. Finally, we note that the energy spectra of silicene and germanene nanorings are similar and that the differences between the two are mainly related to the difference in magnitude of the spin-orbit coupling.')); |
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 |
|
Wos |
000418354400001 |
Publication Date |
2017-11-30 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
4 |
Open Access |
|
Notes |
; This work was supported by Erasmus+ and the Serbian Ministry of Education, Science and Technological Development (Project No. III45003). ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:148426UA @ admin @ c:irua:148426 |
Serial |
4878 |
Permanent link to this record |
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Author |
Mei, H.; Xu, W.; Wang, C.; Yuan, H.; Zhang, C.; Ding, L.; Zhang, J.; Deng, C.; Wang, Y.; Peeters, F.M. |
Title |
Terahertz magneto-optical properties of bi- and tri-layer graphene |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2018 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
30 |
Issue |
17 |
Pages |
175701 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Magneto-optical (MO) properties of bi- and tri-layer graphene are investigated utilizing terahertz time-domain spectroscopy (THz TDS) in the presence of a strong magnetic field at room-temperature. In the Faraday configuration and applying optical polarization measurements, we measure the real and imaginary parts of the longitudinal and transverse MO conductivities of different graphene samples. The obtained experimental data fits very well with the classical MO Drude formula. Thus, we are able to obtain the key sample and material parameters of bi- and tri-layer graphene, such as the electron effective mass, the electronic relaxation time and the electron density. It is found that in high magnetic fields the electronic relaxation time tau for bi- and tri-layer graphene increases with magnetic field B roughly in a form tau similar to B-2. Most importantly, we obtain the electron effective mass for bi- and tri-layer graphene at room-temperature under non-resonant conditions. This work shows how the advanced THz MO techniques can be applied for the investigation into fundamental physics properties of atomically thin 2D electronic systems. |
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 |
000429329500001 |
Publication Date |
2018-03-20 |
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 |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was supported by the National Natural Science Foundation of China (11574319, 11304317, 11304272), the Ministry of Science and Technology of China (2011YQ130018), the Center of Science and Technology of Hefei Academy of Science, the Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:150715UA @ admin @ c:irua:150715 |
Serial |
4983 |
Permanent link to this record |
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Author |
Vanherck, J.; Sorée, B.; Magnus, W. |
Title |
Anisotropic bulk and planar Heisenberg ferromagnets in uniform, arbitrarily oriented magnetic fields |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2018 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
30 |
Issue |
27 |
Pages |
275801 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Today, further downscaling of mobile electronic devices poses serious problems, such as energy consumption and local heat dissipation. In this context, spin wave majority gates made of very thin ferromagnetic films may offer a viable alternative. However, similar downscaling of magnetic thin films eventually enforces the latter to operate as quasi-2D magnets, the magnetic properties of which are not yet fully understood, especially those related to anisotropies and external magnetic fields in arbitrary directions. To this end, we have investigated the behaviour of an easy-plane and easy-axis anisotropic ferromagnet-both in two and three dimensions-subjected to a uniform magnetic field, applied along an arbitrary direction. In this paper, a spin-1/2 Heisenberg Hamiltonian with anisotropic exchange interactions is solved using double-time temperature-dependent Green's functions and the Tyablikov decoupling approximation. We determine various magnetic properties such as the Curie temperature and the magnetization as a function of temperature and the applied magnetic field, discussing the impact of the system's dimensionality and the type of anisotropy. The magnetic reorientation transition taking place in anisotropic Heisenberg ferromagnets is studied in detail. Importantly, spontaneous magnetization is found to be absent for easy-plane 2D spin systems with short range interactions. |
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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 |
000434980600001 |
Publication Date |
2018-05-21 |
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 |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:151945UA @ admin @ c:irua:151945 |
Serial |
5012 |
Permanent link to this record |
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Author |
Simchi, H.; Simchi, M.; Fardmanesh, M.; Peeters, F.M. |
Title |
Phase transition and field effect topological quantum transistor made of monolayer MoS2 |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2018 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
30 |
Issue |
23 |
Pages |
235303 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study topological phase transitions and topological quantum field effect transistor in monolayer molybdenum disulfide (MoS2) using a two-band Hamiltonian model. Without considering the quadratic (q(2)) diagonal term in the Hamiltonian, we show that the phase diagram includes quantum anomalous Hall effect, quantum spin Hall effect, and spin quantum anomalous Hall effect regions such that the topological Kirchhoff law is satisfied in the plane. By considering the q(2) diagonal term and including one valley, it is shown that MoS2 has a non-trivial topology, and the valley Chern number is non-zero for each spin. We show that the wave function is (is not) localized at the edges when the q(2) diagonal term is added (deleted) to (from) the spin-valley Dirac mass equation. We calculate the quantum conductance of zigzag MoS2 nanoribbons by using the nonequilibrium Green function method and show how this device works as a field effect topological quantum transistor. |
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 |
000432821600001 |
Publication Date |
2018-04-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
2 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:151457UA @ admin @ c:irua:151457 |
Serial |
5035 |
Permanent link to this record |
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Author |
Abdullah, H.M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B. |
Title |
Confined states in graphene quantum blisters |
Type |
A1 Journal article |
Year ![sorted by Year field, descending order (down)](img/sort_desc.gif) |
2018 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
30 |
Issue |
38 |
Pages |
385301 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Bilayer graphene samples may exhibit regions where the two layers are locally delaminated forming a so-called quanttun blister in the graphene sheet. Electron and hole states can be confined in this graphene quantum blisters (GQB) by applying a global electrostatic bias. We scrutinize the electronic properties of these confined states under the variation of interlayer bias, coupling, and blister's size. The spectra display strong anti-crossings due to the coupling of the confined states on upper and lower layers inside the blister. These spectra are layer localized where the respective confined states reside on either layer or equally distributed. For finite angular momentum, this layer localization can be at the edge of the blister and corresponds to degenerate modes of opposite momenta. Furthermore, the energy levels in GQB exhibit electron-hole symmetry that is sensitive to the electrostatic bias. Finally, we demonstrate that confinement in GQB persists even in the presence of a variation in the interlayer coupling. |
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 |
000443135000001 |
Publication Date |
2018-08-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
6 |
Open Access |
|
Notes |
; HMA and HB acknowledge the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of KFUPM under physics research group projects RG1502-1 and RG1502-2. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (BVD). ; |
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:153620UA @ admin @ c:irua:153620 |
Serial |
5086 |
Permanent link to this record |