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Author |
Sisakht, E.T.; Fazileh, F.; Zare, M.H.; Zarenia, M.; Peeters, F.M. |
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Title |
Strain-induced topological phase transition in phosphorene and in phosphorene nanoribbons |
Type |
A1 Journal article |
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Year  |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
94 |
Pages |
085417 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding (TB) approximation with inclusion of the spin-orbit interaction, we predict a topological phase transition in the electronic band structure of phosphorene in the presence of axial strains. We derive a low-energy TB Hamiltonian that includes the spin-orbit interaction for bulk phosphorene. Applying a compressive biaxial in-plane strain and perpendicular tensile strain in ranges where the structure is still stable leads to a topological phase transition. We also examine the influence of strain on zigzag phosphorene nanoribbons (zPNRs) and the formation of the corresponding protected edge states when the system is in the topological phase. For zPNRs up to a width of 100 nm the energy gap is at least three orders of magnitude larger than the thermal energy at room temperature. |
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Wos |
000381600800004 |
Publication Date |
2016-08-18 |
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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 |
2469-9950;2469-9969; |
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 |
76 |
Open Access |
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Notes |
; This work was supported by Ministry of Science, Research and Technology, Iran. M.Z. acknowledges support as a postdoctoral fellow of the Flemish Research Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:135643 |
Serial |
4309 |
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Author |
Cariglia, M.; Vargas-Paredes, A.; Doria, M.M.; Bianconi, A.; Milošević, M.V.; Perali, A. |
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Title |
Shape-Resonant Superconductivity in Nanofilms: from Weak to Strong Coupling |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of superconductivity and novel magnetism |
Abbreviated Journal |
J Supercond Nov Magn |
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Volume |
29 |
Issue |
29 |
Pages |
3081-3086 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ultrathin superconductors of different materials are becoming a powerful platform to find mechanisms for enhancement of superconductivity, exploiting shape resonances in different superconducting properties. Here, we evaluate the superconducting gap and its spatial profile, the multiple gap components, and the chemical potential, of generic superconducting nanofilms, considering the pairing attraction and its energy scale as tunable parameters, from weak to strong coupling, at fixed electron density. Superconducting properties are evaluated at mean field level as a function of the thickness of the nanofilm, in order to characterize the shape resonances in the superconducting gap. We find that the most pronounced shape resonances are generated for weakly coupled superconductors, while approaching the strong coupling regime the shape resonances are rounded by a mixing of the subbands due to the large energy gaps extending over large energy scales. Finally, we find that the spatial profile, transverse to the nanofilm, of the superconducting gap acquires a flat behavior in the shape resonance region, indicating that a robust and uniform multigap superconducting state can arise at resonance. |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000390030600016 |
Publication Date |
2016-08-17 |
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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 |
1557-1939 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.18 |
Times cited |
11 |
Open Access |
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Notes |
; We acknowledge D. Valentinis, D. Van der Marel, and C. Berthod for useful discussions. A. Ricci is also acknowledged for his comments on the experimental detection of the predictions of this paper. A. Bianconi acknowledges financial support from Superstripes non-profit organization. M. Cariglia acknowledges CNPq support from project (205029 / 2014-0) and FAPEMIG support from project APQ-02164-14. M.M. Doria acknowledges CNPq support from funding (23079.014992 / 2015-39). M.V. Milosevic acknowledges support from Research Foundation – Flanders (FWO). A. Perali acknowledges financial support from the University of Camerino under the project FAR “Control and enhancement of superconductivity by engineering materials at the nanoscale”. All authors acknowledge the collaboration within the MultiSuper Network (http://www.multisuper.org) for exchange of ideas and suggestions. ; |
Approved |
Most recent IF: 1.18 |
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Call Number |
UA @ lucian @ c:irua:140347 |
Serial |
4461 |
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Author |
Klimin, S.N.; Tempere, J.; Verhelst, N.; Milošević, M.V. |
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Title |
Finite-temperature vortices in a rotating Fermi gas |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review A |
Abbreviated Journal |
Phys Rev A |
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Volume |
94 |
Issue |
94 |
Pages |
023620 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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Abstract |
Vortices and vortex arrays have been used as a hallmark of superfluidity in rotated, ultracold Fermi gases. These superfluids can be described in terms of an effective field theory for a macroscopic wave function representing the field of condensed pairs, analogous to the Ginzburg-Landau theory for superconductors. Here we establish how rotation modifies this effective field theory, by rederiving it starting from the action of Fermi gas in the rotating frame of reference. The rotation leads to the appearance of an effective vector potential, and the coupling strength of this vector potential to the macroscopic wave function depends on the interaction strength between the fermions, due to a renormalization of the pair effective mass in the effective field theory. The mass renormalization derived here is in agreement with results of functional renormalization-group theory. In the extreme Bose-Einstein condensate regime, the pair effective mass tends to twice the fermion mass, in agreement with the physical picture of a weakly interacting Bose gas of molecular pairs. Then we use our macroscopic-wave-function description to study vortices and the critical rotation frequencies to form them. Equilibrium vortex state diagrams are derived and they are in good agreement with available results of the Bogoliubov-de Gennes theory and with experimental data. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000381473100001 |
Publication Date |
2016-08-16 |
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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 |
2469-9934 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
6 |
Open Access |
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Notes |
; We are grateful to G. C. Strinati and H. Warringa for valuable discussions. This research was supported by the Flemish Research Foundation Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N, by the Scientific Research Network of the Flemish Research Foundation, Grant No. WO.033.09N, and by the Research Fund of the University of Antwerp. ; |
Approved |
Most recent IF: 2.925 |
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Call Number |
UA @ lucian @ c:irua:135686 |
Serial |
4304 |
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Author |
Orlova, N.V.; Kuopanportti, P.; Milošević, M.V. |
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Title |
Skyrmionic vortex lattices in coherently coupled three-component Bose-Einstein condensates |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical Review A |
Abbreviated Journal |
Phys Rev A |
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Volume |
94 |
Issue |
2 |
Pages |
023617 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We show numerically that a harmonically trapped and coherently Rabi-coupled three-component Bose-Einstein condensate can host unconventional vortex lattices in its rotating ground state. The discovered lattices incorporate square and zig-zag patterns, vortex dimers and chains, and doubly quantized vortices, and they can be quantitatively classified in terms of a skyrmionic topological index, which takes into account the multicomponent nature of the system. The exotic ground-state lattices arise due to the intricate interplay of the repulsive density-density interactions and the Rabi couplings as well as the ubiquitous phase frustration between the components. In the frustrated state, domain walls in the relative phases can persist between some components even at strong Rabi coupling, while vanishing between others. Consequently, in this limit the three-component condensate effectively approaches a two-component condensate with only density-density interactions. At intermediate Rabi coupling strengths, however, we face unique vortex physics that occurs neither in the two-component counterpart nor in the purely density-density-coupled three-component system. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000381303800006 |
Publication Date |
2016-08-12 |
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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 |
2469-9926;2469-9934; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by the Research Foundation Flanders (FWO). P. K. acknowledges financial support from the Emil Aaltonen Foundation, the Finnish Cultural Foundation, the Magnus Ehrnrooth Foundation, and the Technology Industries of Finland Centennial Foundation. The authors thank R. P. Anderson, E. Babaev, I. O. Cherednikov, V. R. Misko, T. P. Simula, and J. Tempere for useful comments and discussions. ; |
Approved |
Most recent IF: 2.925 |
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Call Number |
UA @ lucian @ c:irua:144673 |
Serial |
4688 |
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Author |
Pant, A.; Torun, E.; Chen, B.; Bhat, S.; Fan, X.; Wu, K.; Wright, D.P.; Peeters, F.M.; Soignard, E.; Sahin, H.; Tongay, S. |
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Title |
Strong dichroic emission in the pseudo one dimensional material ZrS3 |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
8 |
Issue |
8 |
Pages |
16259-16265 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Zirconium trisulphide (ZrS3), a member of the layered transition metal trichalcogenides (TMTCs) family, has been studied by angle-resolved photoluminescence spectroscopy (ARPLS). The synthesized ZrS3 layers possess a pseudo one-dimensional nature where each layer consists of ZrS3 chains extending along the b-lattice direction. Our results show that the optical properties of few-layered ZrS3 are highly anisotropic as evidenced by large PL intensity variation with the polarization direction. Light is efficiently absorbed when the E-field is polarized along the chain (b-axis), but the field is greatly attenuated and absorption is reduced when it is polarized vertical to the 1D-like chains as the wavelength of the exciting light is much longer than the width of each 1D chain. The observed PL variation with polarization is similar to that of conventional 1D materials, i.e., nanowires, and nanotubes, except for the fact that here the 1D chains interact with each other giving rise to a unique linear dichroism response that falls between the 2D (planar) and 1D (chain) limit. These results not only mark the very first demonstration of PL polarization anisotropy in 2D systems, but also provide novel insight into how the interaction between adjacent 1D-like chains and the 2D nature of each layer influences the overall optical anisotropy of pseudo-1D materials. Results are anticipated to have an impact on optical technologies such as polarized detectors, near-field imaging, communication systems, and bio-applications relying on the generation and detection of polarized light. |
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Place of Publication |
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Wos |
000384531600018 |
Publication Date |
2016-08-09 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
54 |
Open Access |
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Notes |
; S. Tongay gratefully acknowledges support from NSF DMR-1552220. 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). HS is supported by a FWO postdoctoral fellowship. ; |
Approved |
Most recent IF: 7.367 |
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Call Number |
UA @ lucian @ c:irua:144656 |
Serial |
4116 |
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Author |
Klimin, S.N.; Tempère, J.; Misko, V.R.; Wouters, M. |
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Title |
Finite-temperature Wigner solid and other phases of ripplonic polarons on a helium film |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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Volume |
89 |
Issue |
89 |
Pages |
172 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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Abstract |
Electrons on liquid helium can form different phases depending on density, and temperature. Also the electron-ripplon coupling strength influences the phase diagram, through the formation of so-called “ripplonic polarons”, that change how electrons are localized, and that shifts the transition between the Wigner solid and the liquid phase. We use an all-coupling, finite-temperature variational method to study the formation of a ripplopolaron Wigner solid on a liquid helium film for different regimes of the electron-ripplon coupling strength. In addition to the three known phases of the ripplopolaron system (electron Wigner solid, polaron Wigner solid, and electron fluid), we define and identify a fourth distinct phase, the ripplopolaron liquid. We analyse the transitions between these four phases and calculate the corresponding phase diagrams. This reveals a reentrant melting of the electron solid as a function of temperature. The calculated regions of existence of the Wigner solid are in agreement with recent experimental data. |
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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 |
000391225200001 |
Publication Date |
2016-07-28 |
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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 |
1434-6028 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.461 |
Times cited |
1 |
Open Access |
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Notes |
; We thank A.S. Mishchenko and D.G. Rees for valuable discussions. This research has been supported by the Flemish Research Foundation (FWO-Vl), Project Nos. G.0115.12N, G.0119.12N, G.0122.12N, G.0429.15N, by the Scientific Research Network of the Research Foundation-Flanders, WO.033.09N, and by the Research Fund of the University of Antwerp. ; |
Approved |
Most recent IF: 1.461 |
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Call Number |
UA @ lucian @ c:irua:140351 |
Serial |
4454 |
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Author |
Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Electric-field-induced structural changes in water confined between two graphene layers |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
4 |
Pages |
045436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000381485200005 |
Publication Date |
2016-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
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 |
31 |
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. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:144684 |
Serial |
4649 |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000382109300040 |
Publication Date |
2016-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
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Author |
Zhang, L.; Fernández Becerra, V.; Covaci, L.; Milošević, M.V. |
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Title |
Electronic properties of emergent topological defects in chiral p-wave superconductivity |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
94 |
Pages |
024520 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Chiral p-wave superconductors in applied magnetic field can exhibit more complex topological defects than just conventional superconducting vortices, due to the two-component order parameter (OP) and the broken time-reversal symmetry. We investigate the electronic properties of those exotic states, some of which contain clusters of one-component vortices in chiral components of the OP and/or exhibit skyrmionic character in the relative OP space, all obtained as a self-consistent solution of the microscopic Bogoliubov-de Gennes equations. We reveal the link between the local density of states (LDOS) of the novel topological states and the behavior of the chiral domain wall between the OP components, enabling direct identification of those states in scanning tunneling microscopy. For example, a skyrmion always contains a closed chiral domain wall, which is found to be mapped exactly by zero-bias peaks in LDOS. Moreover, the LDOS exhibits electron-hole asymmetry, which is different from the LDOS of conventional vortex states with same vorticity. Finally, we present the magnetic field and temperature dependence of the properties of a skyrmion, indicating that this topological defect can be surprisingly large in size, and can be pinned by an artificially indented nonsuperconducting closed path in the sample. These features are expected to facilitate the experimental observation of skyrmionic states, thereby enabling experimental verification of chirality in emerging superconducting materials. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000381479500002 |
Publication Date |
2016-07-26 |
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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 |
2469-9969 |
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 |
27 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:135742 |
Serial |
4303 |
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| Permanent link to this record |
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Author |
Moldovan, D.; Peeters, F.M. |
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Title |
Atomic Collapse in Graphene |
Type |
P1 Proceeding |
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Year |
2016 |
Publication |
Nanomaterials For Security |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
3-17 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
When the charge Z of an atom exceeds the critical value of 170, it will undergo a process called atomic collapse which triggers the spontaneous creation of electron-positron pairs. The high charge requirements have prevented the observation of this phenomenon with real atomic nuclei. However, thanks to the relativistic nature of the carriers in graphene, the same physics is accessible at a much lower scale. The atomic collapse analogue in graphene is realized using artificial nuclei which can be created via the deposition of impurities on the surface of graphene or using charged vacancies. These supercritically charged artificial nuclei trap electrons in a sequence of quasi-bound states which can be observed experimentally as resonances in the local density of states. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Springer |
Place of Publication |
Dordrecht |
Editor |
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| |
Language |
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Wos |
000386506200001 |
Publication Date |
2016-07-20 |
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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 |
978-94-017-7593-9; 978-94-017-7591-5 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
3 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:138237 |
Serial |
4348 |
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| Permanent link to this record |
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Author |
Zhao, H.J.; Wu, W.; Zhou, W.; Shi, Z.X.; Misko, V.R.; Peeters, F.M. |
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| |
Title |
Reentrant dynamics of driven pancake vortices in layered superconductors |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
94 |
Issue |
94 |
Pages |
024514 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The dynamics of driven pancake vortices in layered superconductors is studied using molecular-dynamics simulations. We found that, with increasing driving force, for strong interlayer coupling, the preexisted vortex lines either directly depin or first transform to two-dimensional (2D) pinned states before they are depinned, depending on the pinning strength. In a narrow region of pinning strengths, we found an interesting repinning process, which results in a negative differential resistance. For weak interlayer coupling, individually pinned pancake vortices first form disordered 2D flow and then transform to ordered three-dimensional (3D) flow with increasing driving force. However, for extremely strong pinning, the random pinning-induced thermal-like Langevin forces melt 3D vortex lines, which results in a persistent 2D flow in the fast-sliding regime. In the intermediate regime, the peak effect is found: With increasing driving force, the moving pancake vortices first crystallize to moving 3D vortex lines, and then these 3D vortex lines are melted, leading to the appearance of a reentrant 2D flow state. Our results are summarized in a dynamical phase diagram. |
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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 |
000380097800006 |
Publication Date |
2016-07-18 |
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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 |
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 |
3 |
Open Access |
|
|
| |
Notes |
; We acknowledge useful discussions with C. Olson Reichhardt. This work was supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20150595), National Natural Science Foundation of China (Grants No. NSFC-U1432135 and No. 11611140101). V.R.M. acknowledges support from the “Odysseus” program of the Flemish Government and Flemish Science Foundation (FWO-Vl), the FWO-Vl, and the Research Fund of the University of Antwerp. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:134943 |
Serial |
4238 |
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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 |
| |
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 |
|
Edition |
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| |
ISSN |
0953-8984 |
ISBN |
|
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 |
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Author |
da Costa; Zarenia, M.; Chaves, A.; Pereira, J.M., Jr.; Farias, G.A.; Peeters, F.M. |
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Title |
Hexagonal-shaped monolayer-bilayer quantum disks in graphene : a tight-binding approach |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
94 |
Issue |
94 |
Pages |
035415 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the tight-binding approach, we investigate confined states in two different hybrid monolayer-bilayer systems: (i) a hexagonal monolayer area surrounded by bilayer graphene in the presence of a perpendicularly applied electric field and (ii) a hexagonal bilayer graphene dot surrounded by monolayer graphene. The dependence of the energy levels on dot size and external magnetic field is calculated. We find that the energy spectrum for quantum dots with zigzag edges consists of states inside the gap which range from dot-localized states, edge states, to mixed states coexisting together, whereas for dots with armchair edges, only dot-localized states are observed. |
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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 |
000379502200008 |
Publication Date |
2016-07-11 |
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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 |
|
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 |
11 |
Open Access |
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| |
Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas No. 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation, under the process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, the Brazilian Program Science Without Borders (CsF), and the Lemann Foundation. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:134947 |
Serial |
4190 |
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| Permanent link to this record |
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Author |
Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
18 |
Issue |
18 |
Pages |
20542-20549 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. |
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Address |
EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be |
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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 |
000381428600058 |
Publication Date |
2016-07-08 |
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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 |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
34 |
Open Access |
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Notes |
We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. |
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
c:irua:135091 |
Serial |
4112 |
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| Permanent link to this record |
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Author |
Tomak, A.; Bacaksiz, C.; Mendirek, G.; Sahin, H.; Hur, D.; Gorgun, K.; Senger, R.T.; Birer, O.; Peeters, F.M.; Zareie, H.M. |
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Title |
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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| |
Volume |
27 |
Issue |
27 |
Pages |
335601 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling microscopy and spectroscopy (STM/STS) were used to image and analyze the conformational changes of the EPBB molecules. The conformational change of the molecules was induced by using the STM tip while increasing the tunneling current. The switching of a domain or island of molecules was shown to be induced by the STM tip during scanning. Unambiguous fingerprints of the switching mechanism were observed via STM/STS measurements. Surface-enhanced Raman scattering was employed, to control and identify quantitatively the switching mechanism of molecules in a monolayer. Density functional theory calculations were also performed in order to understand the microscopic details of the switching mechanism. These calculations revealed that the molecular switching behavior stemmed from the strong interaction of the EPBB molecules with the STM tip. Our approach to controlling intermolecular mechanics provides a path towards the bottom-up assembly of more sophisticated molecular machines. |
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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 |
000383780500012 |
Publication Date |
2016-07-05 |
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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 |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.44 |
Times cited |
2 |
Open Access |
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Notes |
; The authors acknowledge financial support from TUBITAK (PROJECT NO: 112T507). This work was also supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid-Infrastructure). HS is supported by an FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.44 |
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| |
Call Number |
UA @ lucian @ c:irua:137155 |
Serial |
4363 |
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Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
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Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
145 |
Issue |
145 |
Pages |
014101 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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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 |
000379584700003 |
Publication Date |
2016-07-05 |
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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 |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
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Call Number |
c:irua:134290 |
Serial |
4099 |
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Author |
Madan, I.; Kusar, P.; Baranov, V.V.; Lu-Dac, M.; Kabanov, V.V.; Mertelj, T.; Mihailovic, D. |
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Title |
Real-time measurement of the emergence of superconducting order in a high-temperature superconductor |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
22 |
Pages |
224520 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Systems which rapidly evolve through symmetry-breaking transitions on timescales comparable to the fluctuation timescale of the single-particle excitations may behave very differently than under controlled near-ergodic conditions. A real-time investigation with high temporal resolution may reveal insights into the ordering through the transition that are not available in static experiments. We present an investigation of the system trajectory through a normal-to-superconductor transition in a prototype high-temperature superconducting cuprate in which such a situation occurs. Using a multiple pulse femtosecond spectroscopy technique we measure the system trajectory and time evolution of the single-particle excitations through the transition in La1.9Sr0.1CuO4 and compare the data to a simulation based on the time-dependent Ginzburg-Landau theory, using the laser excitation fluence as an adjustable parameter controlling the quench conditions in both experiment and theory. The comparison reveals the presence of significant superconducting fluctuations which precede the transition on short timescales. By including superconducting fluctuations as a seed for the growth of the superconducting order we can obtain a satisfactory agreement of the theory with the experiment. Remarkably, the pseudogap excitations apparently play no role in this process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000378815800003 |
Publication Date |
2016-07-01 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
; We wish to acknowledge the useful discussion with T. W. Kibble regarding the importance of a variable quench rate in the experiment. The funding was provided by European Research Council advanced grant TRAJECTORY. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:144701 |
Serial |
4683 |
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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 |
| |
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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Author |
Grujić, M.M.; Ezawa, M.; Tadic, M.Z.; Peeters, F.M. |
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Title |
Tunable skewed edges in puckered structures |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
245413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We propose a type of edges arising due to the anisotropy inherent in the puckered structure of a honeycomb system such as in phosphorene. Skewed-zigzag and skewed-armchair nanoribbons are semiconducting and metallic, respectively, in contrast to their normal edge counterparts. Their band structures are tunable, and a metal-insulator transition is induced by an electric field. We predict a field-effect transistor based on the edge states in skewed-armchair nanoribbons, where the edge state is gapped by applying arbitrary small electric field E-z. A topological argument is presented, revealing the condition for the emergence of such edge 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 |
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Editor |
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Language |
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Wos |
000377802700010 |
Publication Date |
2016-06-16 |
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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 |
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 |
29 |
Open Access |
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Notes |
; This work was supported by the Serbian Ministry of Education, Science and Technological Development, and the Flemish Science Foundation (FWO-Vl). M.E. is thankful for the support by the Grants-in-Aid for Scientific Research from MEXT KAKENHI (Grants No. 25400317 and No. 15H05854). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:134599 |
Serial |
4268 |
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| Permanent link to this record |
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Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
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| |
Title |
A first-principles study of stable few-layer penta-silicene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
18 |
Issue |
18 |
Pages |
18486-18492 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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| |
Language |
|
Wos |
000379486200077 |
Publication Date |
2016-06-15 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
42 |
Open Access |
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| |
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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| |
Call Number |
UA @ lucian @ c:irua:134942 |
Serial |
4132 |
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| Permanent link to this record |
| |
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| |
|
Author |
Van der Donck, M.; Peeters, F.M.; Van Duppen, B. |
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| |
Title |
Comment on “Creating in-plane pseudomagnetic fields in excess of 1000 T by misoriented stacking in a graphene bilayer” |
Type |
Editorial |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
93 |
Issue |
93 |
Pages |
247401 |
|
| |
Keywords |
Editorial; Condensed Matter Theory (CMT) |
|
| |
Abstract |
In a recent paper [Phys. Rev. B 89, 125418 (2014)], the authors argue that it is possible to map the electronic properties of twisted bilayer graphene to those of bilayer graphene in an in-plane magnetic field. However, their description of the low-energy dynamics of twisted bilayer graphene is restricted to the extended zone scheme and therefore neglects the effects of the superperiodic structure. If the energy spectrum is studied in the supercell Brillouin zone, we find that the comparison with an in-plane magnetic field fails because (i) the energy spectra of the two situations exhibit different symmetries and (ii) the low-energy spectra are very different. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
Amer physical soc |
Place of Publication |
College pk |
Editor |
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| |
Language |
|
Wos |
000377802200009 |
Publication Date |
2016-06-14 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
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 |
6 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:134601 |
Serial |
4151 |
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| Permanent link to this record |
| |
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| |
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Author |
Govaerts, K.; Partoens, B.; Lamoen, D. |
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| |
Title |
Extended homologous series of Sn–O layered systems: A first-principles study |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
|
| |
Volume |
243 |
Issue |
243 |
Pages |
36-43 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated. |
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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 |
000381544200007 |
Publication Date |
2016-06-12 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0038-1098 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
We gratefully acknowledge financial support from a GOA fund of the University of Antwerp. K.G. thanks the University of Antwerp for a PhD fellowship. 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: 1.554 |
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| |
Call Number |
c:irua:134037 |
Serial |
4085 |
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| Permanent link to this record |
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| |
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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 |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
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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| |
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Author |
Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B.; Magnus, W.; Fischetti, M.V. |
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| |
Title |
Inter-ribbon tunneling in graphene: An atomistic Bardeen approach |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
119 |
Issue |
119 |
Pages |
214306 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states. Published by AIP Publishing. |
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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 |
000378923100022 |
Publication Date |
2016-06-07 |
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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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.068 |
Times cited |
6 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ lucian @ c:irua:134652 |
Serial |
4198 |
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| Permanent link to this record |
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| |
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Author |
Mulkers, J.; Milošević, M.V.; Van Waeyenberge, B. |
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| |
Title |
Cycloidal versus skyrmionic states in mesoscopic chiral magnets |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
214405 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
When subjected to the interfacially induced Dzyaloshinskii-Moriya interaction, the ground state in thin ferromagnetic films with high perpendicular anisotropy is cycloidal. The period of this cycloidal state depends on the strength of the Dzyaloshinskii-Moriya interaction. In this work, we have studied the effect of confinement on the magnetic ground state and excited states, and we determined the phase diagram of thin strips and thin square platelets by means of micromagnetic calculations. We show that multiple cycloidal states with different periods can be stable in laterally confined films, where the period of the cycloids does not depend solely on the Dzyaloshinskii-Moriya interaction strength but also on the dimensions of the film. The more complex states comprising skyrmions are also found to be stable, though with higher energy. |
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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 |
000377298600006 |
Publication Date |
2016-06-06 |
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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 |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
28 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
c:irua:133919 |
Serial |
4081 |
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Author |
Berdiyorov, G.R.; Bahlouli, H.; Peeters, F.M. |
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Title |
Effect of substitutional impurities on the electronic transport properties of graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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| |
Volume |
84 |
Issue |
84 |
Pages |
22-26 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Density-functional theory in combination with the nonequilibrium Green's function formalism is used to study the effect of substitutional doping on the electronic transport properties of hydrogen passivated zig-zag graphene nanoribbon devices. B, N and Si atoms are used to substitute carbon atoms located at the center or at the edge of the sample. We found that Si -doping results in better electronic transport as compared to the other substitutions. The transmission spectrum also depends on the location of the substitutional dopants: for single atom doping the largest transmission is obtained for edge substitutions, whereas substitutions in the middle of the sample give larger transmission for double carbon substitutions. The obtained results are explained in terms of electron localization in the system due to the presence of impurities. (C) 2016 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000382489600004 |
Publication Date |
2016-05-24 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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| |
ISSN |
1386-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.221 |
Times cited |
17 |
Open Access |
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Notes |
; H.B. and F.M.P. acknowledge the support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under research group project RG1329-1 and RG1329-2. G.R.B. acknowledges fruitful discussions with Dr. M.E. Madjet from Qatar Environment and Energy Research Institute. ; |
Approved |
Most recent IF: 2.221 |
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| |
Call Number |
UA @ lucian @ c:irua:135699 |
Serial |
4301 |
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Author |
Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. |
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Title |
N-doped graphene : polarization effects and structural properties |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
174112 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations. |
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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 |
000376245900002 |
Publication Date |
2016-05-20 |
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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 |
15 |
Open Access |
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| |
Notes |
; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:134148 |
Serial |
4212 |
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Author |
Andrikopoulos, D.; Sorée, B.; De Boeck, J. |
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Title |
Skyrmion-induced bound states on the surface of three-dimensional topological insulators |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
119 |
Issue |
119 |
Pages |
193903 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The interaction between the surface of a 3D topological insulator and a skyrmion/anti-skyrmion structure is studied in order to investigate the possibility of electron confinement due to the skyrmion presence. Both hedgehog (Neel) and vortex (Bloch) skyrmions are considered. For the hedgehog skyrmion, the in-plane components cannot be disregarded and their interaction with the surface state of the topological insulator (TI) has to be taken into account. A semi-classical description of the skyrmion chiral angle is obtained using the variational principle. It is shown that both the hedgehog and the vortex skyrmion can induce bound states on the surface of the TI. However, the number and the properties of these states depend strongly on the skyrmion type and the skyrmion topological number N-Sk. The probability densities of the bound electrons are also derived where it is shown that they are localized within the skyrmion region. Published by AIP Publishing. |
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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 |
000377718100013 |
Publication Date |
2016-05-18 |
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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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.068 |
Times cited |
8 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ lucian @ c:irua:134607 |
Serial |
4244 |
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| Permanent link to this record |
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Author |
Horzum, S.; Torun, E.; Serin, T.; Peeters, F.M. |
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| |
Title |
Structural, electronic and optical properties of Cu-doped ZnO : experimental and theoretical investigation |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Philosophical magazine |
Abbreviated Journal |
Philos Mag |
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| |
Volume |
96 |
Issue |
96 |
Pages |
1743-1756 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Experiments are supplemented with ab initio density functional theory (DFT) calculations in order to investigate how the structural, electronic and optical properties of zinc oxide (ZnO) thin films are modified upon Cu doping. Changes in characteristic properties of doped thin films, that are deposited on a glass substrate by sol-gel dip coating technique, are monitored using X-ray diffraction (XRD) and UV measurements. Our ab initio calculations show that the electronic structure of ZnO can be well described by DFT+U/G(0)W(0) method and we find that Cu atom substitutional doping in ZnO is the most favourable case. Our XRD measurements reveal that the crystallite size of the films decrease with increasing Cu doping. Moreover, we determine the optical constants such as refractive index, extinction coefficient, optical dielectric function and optical energy band gap values of the films by means of UV-Vis transmittance spectra. The optical band gap of ZnO the thin film linearly decreases from 3.25 to 3.20 eV at 5% doping. In addition, our calculations reveal that the electronic defect states that stem from Cu atoms are not optically active and the optical band gap is determined by the ZnO band edges. Experimentally observed structural and optical results are in good agreement with our theoretical results. |
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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 |
000376076500002 |
Publication Date |
2016-05-07 |
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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 |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1478-6435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.505 |
Times cited |
29 |
Open Access |
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| |
Notes |
; Theoretical part of 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. Experimental part of this work was supported by Ankara University BAP under Project Number [14B0443001]. ; |
Approved |
Most recent IF: 1.505 |
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| |
Call Number |
UA @ lucian @ c:irua:134161 |
Serial |
4254 |
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| Permanent link to this record |
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Author |
Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Vinokur, V.M.; Aguiar, J.A.; Peeters, F.M. |
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| |
Title |
Superconductivity between standard types: Multiband versus single-band materials |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
174503 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000375527500001 |
Publication Date |
2016-05-06 |
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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 |
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 |
37 |
Open Access |
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Notes |
Conselho Nacional de Desenvolvimento Científico e Tecnológico, 307552/2012-8 141911/2012-3 ; Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco, APQ-0589-1.05/08 ; U.S. Department of Energy; |
Approved |
Most recent IF: 3.836 |
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Call Number |
CMT @ cmt @ c:irua:141732 |
Serial |
4480 |
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| Permanent link to this record |
