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Records |
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Author |
Moors, K.; Sorée, B.; Magnus, W. |
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Title |
Modeling surface roughness scattering in metallic nanowires |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
118 |
Issue |
118 |
Pages |
124307 |
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Keywords  |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ando's model provides a rigorous quantum-mechanical framework for electron-surface roughness scattering, based on the detailed roughness structure. We apply this method to metallic nanowires and improve the model introducing surface roughness distribution functions on a finite domain with analytical expressions for the average surface roughness matrix elements. This approach is valid for any roughness size and extends beyond the commonly used Prange-Nee approximation. The resistivity scaling is obtained from the self-consistent relaxation time solution of the Boltzmann transport equation and is compared to Prange-Nee's approach and other known methods. The results show that a substantial drop in resistivity can be obtained for certain diameters by achieving a large momentum gap between Fermi level states with positive and negative momentum in the transport direction. (C) 2015 AIP Publishing LLC. |
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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 |
000362565800032 |
Publication Date |
2015-09-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
11 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
UA @ lucian @ c:irua:129425 |
Serial |
4207 |
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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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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 |
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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 |
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 |
Walter, A.L.; Sahin, H.; Kang, J.; Jeon, K.J.; Bostwick, A.; Horzum, S.; Moreschini, L.; Chang, Y.J.; Peeters, F.M.; Horn, K.; Rotenberg, E.; |
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Title |
New family of graphene-based organic semiconductors : an investigation of photon-induced electronic structure manipulation in half-fluorinated graphene |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
075439 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The application of graphene to electronic and optoelectronic devices is limited by the absence of reliable semiconducting variants of this material. A promising candidate in this respect is graphene oxide, with a band gap on the order of similar to 5 eV, however, this has a finite density of states at the Fermi level. Here, we examine the electronic structure of three variants of half-fluorinated carbon on Sic(0001), i.e., the (6 root 3 x 6 root 3) R30 degrees C/SiC “buffer layer,” graphene on this (6 root 3 x 6 root 3) R30 degrees C/SiC buffer layer, and graphene decoupled from the SiC substrate by hydrogen intercalation. Using angle-resolved photoemission, core level photoemission, and x-ray absorption, we show that the electronic, chemical, and physical structure of all three variants is remarkably similar, exhibiting a large band gap and a vanishing density of states at the Fermi level. These results are explained in terms of first-principles calculations. This material thus appears very suitable for applications, even more so since it is prepared on a processing-friendly substrate. We also investigate two separate UV photon-induced modifications of the electronic structure that transform the insulating samples (6.2-eV band gap) into semiconducting (similar to 2.5-eV band gap) and metallic regions, respectively. |
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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 |
000371398000007 |
Publication Date |
2016-02-29 |
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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 |
5 |
Open Access |
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Notes |
; The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. Work in Erlangen was supported by the DFG through SPP 1459 “Graphene” and SFB 953 “Synthetic Carbon Allotropes” and by the ESF through the EURO-Graphene project GraphicRF. A.L.W. acknowledges support from the Max-Planck-Gesellschaft, the Donostia International Physics Centre, and the Centro de Fisica de Materiales in San Sebastian, Spain, and Brookhaven National Laboratory under US Department of Energy, Office of Science, Office of Basic Energy Sciences, Contract No. DE-SC0012704. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. Y.J.C. acknowledges support from the National Research Foundation of Korea under Grant No. NRF-2014R1A1A1002868. The authors gratefully acknowledge the work of T. Seyller's group at the Institut fur Physik, Technische Universitat Chemnitz, Germany for providing the samples. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:132352 |
Serial |
4213 |
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Author |
Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. |
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Title |
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes |
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 |
3144-3150 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. |
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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 |
000369506000095 |
Publication Date |
2015-12-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
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 |
36 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:132313 |
Serial |
4214 |
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Author |
Topalovic, D.B.; Arsoski, V.V.; Pavlovic, S.; Cukaric, N.A.; Tadic, M.Z.; Peeters, F.M. |
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Title |
On improving accuracy of finite-element solutions of the effective-mass Schrodinger equation for interdiffused quantum wells and quantum wires |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Communications in theoretical physics |
Abbreviated Journal |
Commun Theor Phys |
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Volume |
65 |
Issue |
1 |
Pages |
105-113 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We use the Galerkin approach and the finite-element method to numerically solve the effective-mass Schrodinger equation. The accuracy of the solution is explored as it varies with the range of the numerical domain. The model potentials are those of interdiffused semiconductor quantum wells and axially symmetric quantum wires. Also, the model of a linear harmonic oscillator is considered for comparison reasons. It is demonstrated that the absolute error of the electron ground state energy level exhibits a minimum at a certain domain range, which is thus considered to be optimal. This range is found to depend on the number of mesh nodes N approximately as alpha(0) log(e)(alpha 1) (alpha N-2), where the values of the constants alpha(0), alpha(1), and alpha(2) are determined by fitting the numerical data. And the optimal range is found to be a weak function of the diffusion length. Moreover, it was demonstrated that a domain range adaptation to the optimal value leads to substantial improvement of accuracy of the solution of the Schrodinger equation. |
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Corporate Author |
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Publisher |
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Place of Publication |
Wallingford |
Editor |
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Wos |
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Publication Date |
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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 |
0253-6102; 1572-9494 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.989 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.989 |
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Call Number |
UA @ lucian @ c:irua:133213 |
Serial |
4216 |
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Author |
Torun, E.; Sahin, H.; Peeters, F.M. |
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Title |
Optical properties of GaS-Ca(OH)2 bilayer heterostructure |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
93 |
Issue |
93 |
Pages |
075111 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin heterostructures. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000369401000001 |
Publication Date |
2016-02-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
ISBN |
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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 |
18 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:131614 |
Serial |
4220 |
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Author |
Neek-Amal, M; Peeters, F.M. |
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Title |
Partially hydrogenated and fluorinated graphene : structure, roughness, and negative thermal expansion |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
92 |
Issue |
92 |
Pages |
155430 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000363294100005 |
Publication Date |
2015-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121; 1550-235x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
5 |
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; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:129448 |
Serial |
4221 |
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Author |
Yagmurcukardes, M.; Sahin, H.; Kang, J.; Torun, E.; Peeters, F.M.; Senger, R.T. |
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Title |
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
118 |
Issue |
118 |
Pages |
104303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations. |
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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 |
000361636900028 |
Publication Date |
2015-09-08 |
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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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
79 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge the support from TUBITAK through Project No. 114F397. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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Call Number |
UA @ lucian @ c:irua:128415 |
Serial |
4223 |
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Author |
Oueslati, S.; Brammertz, G.; Buffiere, M.; ElAnzeery, H.; Touayar, O.; Koeble, C.; Bekaert, J.; Meuris, M.; Poortmans, J. |
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Title |
Physical and electrical characterization of high-performance Cu2ZnSnSe4 based thin film solar cells |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
582 |
Issue |
582 |
Pages |
224-228 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the electrical, optical and physical properties of Cu2ZnSnSe4 solar cells using an absorber layer fabricated by selenization of sputtered Cu, Zn and Cu10Sn90 multilayers. A maximum active-area conversion efficiency of 10.4% under AM1.5G was measured with a maximum short circuit current density of 39.7 mA/cm(2), an open circuit voltage of 394 mV and a fill factor of 66.4%. We perform electrical and optical characterization using photoluminescence spectroscopy, external quantum efficiency, current-voltage and admittance versus temperature measurements in order to derive information about possible causes for the low open circuit voltage values observed. The main defects derived from these measurements are strong potential fluctuations in the absorber layer as well as a potential barrier of the order of 133 meV at the back side contact. (C) 2014 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000352225900048 |
Publication Date |
2014-10-20 |
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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 |
0040-6090 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.879 |
Times cited |
49 |
Open Access |
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Notes |
; We would like to acknowledge Tom De Geyter, Greetje Godiers, and Guido Huyberechts from Flamac in Gent for sputtering of the metal layers. AGC is acknowledged for providing substrates. This research is partially funded by the Flemish government, Department Economy, Science and Innovation. ; |
Approved |
Most recent IF: 1.879; 2015 IF: 1.759 |
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Call Number |
UA @ lucian @ c:irua:132504 |
Serial |
4225 |
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Author |
Zhang, L.-F.; Covaci, L.; Peeters, F.M. |
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Title |
Position-dependent effect of non-magnetic impurities on superconducting properties of nanowires |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Europhysics letters |
Abbreviated Journal |
Epl-Europhys Lett |
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Volume |
109 |
Issue |
109 |
Pages |
17010 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Anderson's theorem states that non-magnetic impurities do not change the bulk properties of conventional superconductors. However, as the dimensionality is reduced, the effect of impurities becomes more significant. Here we investigate superconducting nanowires with diameter comparable to the Fermi wavelength $\lambda_F$ (which is less than the superconducting coherence length) by using a microscopic description based on the Bogoliubov-de Gennes method. We find that: 1) impurities strongly affect the superconducting properties, 2) the effect is impurity position dependent, and 3) it exhibits opposite behavior for resonant and off-resonant wire widths. We show that this is due to the interplay between the shape resonances of the order parameter and the subband energy spectrum induced by the lateral quantum confinement. These effects can be used to manipulate the Josephson current, filter electrons by subband and investigate the symmetries of the superconducting subband gaps. |
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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 |
Paris |
Editor |
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| |
Language |
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Wos |
000348592100029 |
Publication Date |
2015-01-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0295-5075 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.957 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government. ; |
Approved |
Most recent IF: 1.957; 2015 IF: 2.095 |
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| |
Call Number |
UA @ lucian @ c:irua:128424 |
Serial |
4227 |
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| Permanent link to this record |
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Author |
Brito, B.G.A.; Candido, L.; Hai, G.-Q.; Peeters, F.M. |
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| |
Title |
Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
92 |
Issue |
92 |
Pages |
195416 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are 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 |
Lancaster, Pa |
Editor |
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| |
Language |
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Wos |
000368095400004 |
Publication Date |
2015-11-13 |
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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 |
|
|
| |
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
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| |
Notes |
; This research was supported by the Brazilian agencies FAPESP, FAPEG, and CNPq, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:131144 |
Serial |
4232 |
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| Permanent link to this record |
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Author |
Tahir, M.; Vasilopoulos, P.; Peeters, F.M. |
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Title |
Quantum magnetotransport properties of a MoS2 monolayer |
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 |
035406 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We study transport properties of a MoS2 monolayer in the presence of a perpendicular magnetic field B. We derive and discuss its band structure and take into account spin and valley Zeeman effects. Compared to a conventional two-dimensional electron gas, these effects lead to new quantum Hall plateaus and new peaks in the longitudinal resistivity as functions of the magnetic field. The field B leads to a significant enhancement of the spin splitting in the conduction band, to a beating of the Shubnikov-de Haas (SdH) oscillations in the low-field regime, and to their splitting in the high-field regime. The Zeeman fields suppress significantly the beating of the SdH oscillations in the low-field regime and strongly enhance their splitting at high fields. The spin and valley polarizations show a similar beating pattern at low fields and are clearly separated at high fields in which they attain a value higher than 90%. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
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Wos |
000367663500003 |
Publication Date |
2016-01-05 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
42 |
Open Access |
|
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| |
Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:131093 |
Serial |
4233 |
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| Permanent link to this record |
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Author |
de Sousa, A.A.; Chaves, A.; Pereira, T.A.S.; Farias, G.A.; Peeters, F.M. |
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Title |
Quantum tunneling between bent semiconductor nanowires |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
118 |
Issue |
118 |
Pages |
174301 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We theoretically investigate the electronic transport properties of two closely spaced L-shaped semiconductor quantum wires, for different configurations of the output channel widths as well as the distance between the wires. Within the effective-mass approximation, we solve the time-dependent Schrodinger equation using the split-operator technique that allows us to calculate the transmission probability, the total probability current, the conductance, and the wave function scattering between the energy subbands. We determine the maximum distance between the quantum wires below which a relevant non-zero transmission is still found. The transmission probability and the conductance show a strong dependence on the width of the output channel for small distances between the wires. (C) 2015 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000364584200020 |
Publication Date |
2015-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
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 |
7 |
Open Access |
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Notes |
; A. A. Sousa was financially supported by CAPES, under the PDSE Contract No. BEX 7177/13-5. T. A. S. Pereira was financially supported by PRONEX/CNPq/FAPEMAT 850109/2009 and by CAPES under process BEX 3299/13-9. This work was financially supported by PRONEX/CNPq/FUNCAP, the Science Without Borders program and the bilateral project CNPq-FWO. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
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| |
Call Number |
UA @ lucian @ c:irua:129544 |
Serial |
4234 |
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| Permanent link to this record |
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Author |
Hannibal, S.; Kettmann, P.; Croitoru, M.D.; Vagov, A.; Axt, V.M.; Kuhn, T. |
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Title |
Quench dynamics of an ultracold Fermi gas in the BCS regime : spectral properties and confinement-induced breakdown of the Higgs mode |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
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| |
Volume |
91 |
Issue |
91 |
Pages |
043630 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The Higgs amplitude mode of the order parameter of an ultracold confined Fermi gas in the BCS regime after a quench of the coupling constant is analyzed theoretically. A characteristic feature is a damped oscillation which at a certain transition time changes into a rather irregular dynamics. We compare the numerical solution of the full set of nonlinear equations of motion for the normal and anomalous Bogoliubov quasiparticle excitations with a linearized approximation. In doing so the transition time as well as the difference between resonant systems, i.e., systems where the Fermi energy is close to a sub-band minimum, and off-resonant systems can be well understood and traced back to the system and geometry parameters. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000353448500005 |
Publication Date |
2015-04-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1094-1622; 1050-2947 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.925 |
Times cited |
10 |
Open Access |
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| |
Notes |
; M.D.C. acknowledges support by the BELSPO Back to Belgium Grant. ; |
Approved |
Most recent IF: 2.925; 2015 IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:132509 |
Serial |
4235 |
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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 |
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| |
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 |
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| |
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 |
Sobrino Fernandez, M.; Misko, V.R.; Peeters, F.M. |
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Title |
Self-assembly of Janus particles into helices with tunable pitch |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
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| |
Volume |
92 |
Issue |
92 |
Pages |
042309 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Janus particles present an important class of building blocks for directional assembly. These are compartmentalized colloids with two different hemispheres. In this work we consider a three-dimensional model of Janus spheres that contain one hydrophobic and one charged hemisphere. Using molecular dynamics simulations, we study the morphology of these particles when confined in a channel-like environment. The interplay between the attractive and repulsive forces on each particle gives rise to a rich phase space where the relative orientation of each particle plays a dominant role in the formation of large-scale clusters. The interest in this system is primarily due to the fact that it could give a better understanding of the mechanisms of the formation of polar membranes. A variety of ordered membranelike morphologies is found consisting of single and multiple connected chain configurations. The helicity of these chains can be chosen by simply changing the salt concentration of the solution. Special attention is given to the formation of Bernal spirals. These helices are composed of regular tetrahedra and are known to exhibit nontrivial translational and rotational symmetry. |
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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 |
Melville, N.Y. |
Editor |
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Language |
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Wos |
000362903700004 |
Publication Date |
2015-10-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1539-3755; 1550-2376 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.366 |
Times cited |
18 |
Open Access |
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| |
Notes |
; This work was supported by the Fund for Scientific Research Flanders (FWO) and by the “Odysseus” program of the Flemish government and FWO. ; |
Approved |
Most recent IF: 2.366; 2015 IF: 2.288 |
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| |
Call Number |
UA @ lucian @ c:irua:129416 |
Serial |
4241 |
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| Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Peeters, F.M. |
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Title |
Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
165406 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the framework of density functional theory. We find that inclusion of many-body effects (i.e., electron-electron and electron-hole interactions) modifies strongly both the electronic and optical properties of black phosphorus. While trilayer black phosphorus with a particular stacking type is found to be a metal by using semilocal functionals, it is predicted to have an electronic band gap of 0.82 eV when many-body effects are taken into account within the G(0)W(0) scheme. Though different stacking types result in similar energetics, the size of the band gap and the optical response of bilayer and trilayer phosphorene are very sensitive to the number of layers and the stacking type. Regardless of the number of layers and the type of stacking, bilayer and trilayer black phosphorus are direct band gap semiconductors whose band gaps vary within a range of 0.3 eV. Stacking arrangements that are different from the ground state structure in both bilayer and trilayer black phosphorus exhibit significant modified valence bands along the zigzag direction and result in larger hole effective masses. The optical gap of bilayer (trilayer) black phosphorus varies by 0.4 (0.6) eV when changing the stacking type. The calculated binding energy of the bound exciton hardly changes with the type of stacking and is found to be 0.44 (0.30) eV for bilayer (trilayer) phosphorous. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000362435300005 |
Publication Date |
2015-10-08 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
127 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges support from Turkish Academy of Sciences (TUBA-GEBIP). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:128320 |
Serial |
4242 |
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| Permanent link to this record |
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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 |
Missault, N.; Vasilopoulos, P.; Peeters, F.M.; Van Duppen, B. |
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Title |
Spin- and valley-dependent miniband structure and transport in silicene superlattices |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
125425 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We investigate silicene superlattices in the presence of a tunable barrier potential U, an exchange field M, and a perpendicular electric field E-z. The resulting miniband structure depends on the spin and valley indices and on the fields M and E-z. These fields determine the minigaps and also affect the additional Dirac points brought about by the periodic potential U. In addition, we consider diffusive transport and assess its dependence on the spin and valley indices as well as on temperature. The corresponding spin and valley polarizations strongly depend on the potential U and can be made almost 100% at very low temperatures at particular values of the Fermi 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 |
000372715800009 |
Publication Date |
2016-03-21 |
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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 |
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 |
49 |
Open Access |
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| |
Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.), and by the Flemish Science Foundation FWO-Vl) with the “Odysseus” Program (N. M.) and with a PhD research grant (B.V.D.). ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:133194 |
Serial |
4246 |
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| Permanent link to this record |
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Author |
Missault, N.; Vasilopoulos, P.; Vargiamidis, V.; Peeters, F.M.; Van Duppen, B. |
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| |
Title |
Spin- and valley-dependent transport through arrays of ferromagnetic silicene junctions |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
195423 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We study ballistic transport of Dirac fermions in silicene through arrays of barriers, of width d, in the presence of an exchange field M and a tunable potential of height U or depth-U. The spin-and valley-resolved conductances as functions of U or M, exhibit resonances away from the Dirac point (DP) and close to it a pronounced dip that becomes a gap when a critical electric field E-z is applied. This gap widens by increasing the number of barriers and can be used to realize electric field-controlled switching of the current. The spin p(s) and valley p(v) polarizations of the current near the DP increase with Ez or M and can reach 100% for certain of their values. These field ranges widen significantly by increasing the number of barriers. Also, ps and pv oscillate nearly periodically with the separation between barriers or wells and can be inverted by reversing M. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
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Wos |
000364998100006 |
Publication Date |
2015-11-20 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
54 |
Open Access |
|
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| |
Notes |
; This work was supported by the Canadian NSERC Grant No. OGP0121756 (P.V.) and by the Flemish Science Foundation (FWO-Vl) with a Ph.D. research grant (B.V.D.). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:130264 |
Serial |
4247 |
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| Permanent link to this record |
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Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
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| |
Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
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 |
14434-14441 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
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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 |
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Wos |
000378102700036 |
Publication Date |
2016-05-05 |
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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 |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.123 |
Times cited |
24 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is 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:134628 |
Serial |
4250 |
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| Permanent link to this record |
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Author |
Sahin, H. |
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Title |
Structural and phononic characteristics of nitrogenated holey graphene |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
085421 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recent experimental studies showed that formation of a two-dimensional crystal structure of nitrogenated holey graphene (NHG) is possible. Similar to graphene, NHGs have an atomically thin and strong crystal structure. Using first-principles calculations, we investigate the structural, phononic, and thermal properties of monolayer NHG crystal. Our charge analysis reveals that the charged holey sites of NHG provide a reactive ground for further functionalization by adatoms or molecules. We also found that similar to graphene, the NHG structure has quite high-frequency phonon modes and the presence of nitrogen atoms leads to the emergence of additional vibrational modes. Our phonon analysis reveals the presence of three characteristic Raman-active modes of NHG. Furthermore, the analysis of constant-volume heat capacity showed that the NHG structure has a linear temperature dependence in the low-temperature region. The strong lattice structure and unique thermal properties of the NHG crystal structure are desirable in nanoscale device applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000359860700007 |
Publication Date |
2015-08-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
49 |
Open Access |
|
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| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:127755 |
Serial |
4252 |
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| Permanent link to this record |
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Author |
Frota, D.A.; Chaves, A.; Ferreira, W.P.; Farias, G.A.; Milošević, M.V. |
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| |
Title |
Superconductor-ferromagnet bilayer under external drive : the role of vortex-antivortex matter |
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 |
093912 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using advanced Ginzburg-Landau simulations, we study the superconducting state of a thin superconducting film under a ferromagnetic layer, separated by an insulating oxide, in applied external magnetic field and electric current. The taken uniaxial ferromagnet is organized into a series of parallel domains with alternating polarization of out-of-plane magnetization, sufficiently strong to induce vortex-antivortex pairs in the underlying superconductor in absence of other magnetic field. We show the organization of such vortex-antivortex matter into rich configurations, some of which are not matching the periodicity of the ferromagnetic film. The variety of possible configurations is enhanced by applied homogeneous magnetic field, where additional vortices in the superconductor may lower the energy of the system by either annihilating the present antivortices under negative ferromagnetic domains or by lowering their own energy after positioning under positive ferromagnetic domains. As a consequence, both the vortex-antivortex reordering in increasing external field and the evolution of the energy of the system are highly nontrivial. Finally, we reveal the very interesting effects of applied dc electric current on the vortex-antivortex configurations, since resulting Lorentzian force has opposite direction for vortices and antivortices, while direction of the applied current with respect to ferromagnetic domains is of crucial importance for the interaction of the applied and the Meissner current, as well as the consequent vortex-antivortex dynamics-both of which are reflected in the anisotropic critical current of the system. (C) 2016 AIP Publishing LLC. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000372351900018 |
Publication Date |
2016-03-07 |
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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 |
4 |
Open Access |
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| |
Notes |
; This work was supported by the Brazilian agencies CNPq, PRONEX/FUNCAP, and CAPES, and the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ lucian @ c:irua:133200 |
Serial |
4255 |
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| Permanent link to this record |
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Author |
Kang, J.; Sahin, H.; Ozaydin, H.D.; Senger, R.T.; Peeters, F.M. |
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Title |
TiS3 nanoribbons : width-independent band gap and strain-tunable electronic properties |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
92 |
Issue |
92 |
Pages |
075413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10(3) cm(2) V-1 s(-1). The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000359344100014 |
Publication Date |
2015-08-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
55 |
Open Access |
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| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. is supported by a FWO Pegasus-Short Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:127760 |
Serial |
4259 |
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| Permanent link to this record |
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Author |
Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M. |
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Title |
The 30-band k . p theory of valley splitting in silicon thin layers |
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 |
195303 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting. |
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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 |
000374394700009 |
Publication Date |
2016-04-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
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| |
Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 2.649 |
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| |
Call Number |
UA @ lucian @ c:irua:133610 |
Serial |
4261 |
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| Permanent link to this record |
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Author |
Chaves, A.; Mayers, M.Z.; Peeters, F.M.; Reichman, D.R. |
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Title |
Theoretical investigation of electron-hole complexes in anisotropic two-dimensional 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 |
115314 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Trions and biexcitons in anisotropic two-dimensional materials are investigated within an effective mass theory. Explicit results are obtained for phosphorene and arsenene, materials that share features such as a direct quasiparticle gap and anisotropic conduction and valence bands. Trions are predicted to have remarkably high binding energies and an elongated electron-hole structure with a preference for alignment along the armchair direction, where the effective masses are lower. We find that biexciton binding energies are also notably large, especially for monolayer phosphorene, where they are found to be twice as large as those for typical monolayer transition metal dichalcogenides. |
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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 |
000372715700001 |
Publication Date |
2016-03-25 |
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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 |
33 |
Open Access |
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| |
Notes |
; This work has been financially supported by CNPq, through the PRONEX/FUNCAP and Science Without Borders programs, the FWO-CNPq bilateral program between Brazil and Flanders, and the Lemann Foundation. M.Z.M. is supported by a fellowship from the National Science Foundation, under Grant No. DGE-11-44155. ; |
Approved |
Most recent IF: 3.836 |
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| |
Call Number |
UA @ lucian @ c:irua:133191 |
Serial |
4262 |
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| Permanent link to this record |
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Author |
Michel, K.H.; Costamagna; Peeters, F.M. |
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Title |
Theory of anharmonic phonons in two-dimensional crystals |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
91 |
Issue |
91 |
Pages |
134302 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000353031000001 |
Publication Date |
2015-04-17 |
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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 |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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| |
Notes |
; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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| |
Call Number |
UA @ lucian @ c:irua:132512 |
Serial |
4263 |
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| Permanent link to this record |
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Author |
Michel, K.H.; Costamagna; Peeters, F.M. |
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Title |
Theory of thermal expansion in 2D crystals |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physica status solidi: B: basic research |
Abbreviated Journal |
Phys Status Solidi B |
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| |
Volume |
252 |
Issue |
252 |
Pages |
2433-2437 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The thermal expansion alpha(T) in layered crystals is of fundamental and technological interest. As suggested by I. M. Lifshitz in 1952, in thin solid films (crystalline membranes) a negative contribution to alpha(T) is due to anharmonic couplings between in-plane stretching modes and out-of-plane bending (flexural modes). Genuine in-plane anharmonicities give a positive contribution to alpha(T). The competition between these two effects can lead to a change of sign (crossover) from a negative value of alpha(T) in a temperature (T) range T <= T-alpha to a positive value of alpha(T) for T > T-alpha in layered crystals. Here, we present an analytical lattice dynamical theory of these phenomena for a two-dimensional (2D) hexagonal crystal. We start from a Hamiltonian that comprises anharmonic terms of third and fourth order in the lattice displacements. The in-plane and out-of-plane contributions to the thermal expansion are studied as functions of T for crystals of different sizes. Besides, renormalization of the flexural mode frequencies plays a crucial role in determining the crossover temperature T-alpha. Numerical examples are given for graphene where the anharmonic couplings are determined from experiments. The theory is applicable to other layer crystals wherever the anharmonic couplings are known. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim |
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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 |
000364690400014 |
Publication Date |
2015-08-06 |
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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 |
0370-1972 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.674 |
Times cited |
21 |
Open Access |
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| |
Notes |
; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the Euro GRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 1.674; 2015 IF: 1.489 |
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| |
Call Number |
UA @ lucian @ c:irua:130281 |
Serial |
4264 |
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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 |
Transport properties of bilayer graphene in a strong in-plane magnetic field |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
93 |
Issue |
93 |
Pages |
115423 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
A strong in-plane magnetic field drastically alters the low-energy spectrum of bilayer graphene by separating the parabolic energy dispersion into two linear Dirac cones. The effect of this dramatic change on the transport properties strongly depends on the orientation of the in-plane magnetic field with respect to the propagation direction of the charge carriers and the angle at which they impinge on the electrostatic potentials. For magnetic fields oriented parallel to the potential boundaries an additional propagating mode that results from the splitting into Dirac cones enhances the transmission probability for charge carriers tunneling through the potentials and increases the corresponding conductance. Our results show that the chiral suppression of transmission at normal incidence, reminiscent of bilayer graphene's 2 pi Berry phase, is turned into a chiral enhancement when the magnetic field increases, thus indicating a transition from a bilayer to a monolayer-like system at normal incidence. Further, we find that the typical transmission resonances stemming from confinement in a potential barrier are shifted to higher energy and are eventually transformed into antiresonances with increasing magnetic field. For magnetic fields oriented perpendicular to the potential boundaries we find a very pronounced transition from a bilayer system to two separated monolayer-like systems with Klein tunneling emerging at certain incident angles symmetric around 0, which also leaves a signature in the conductance. For both orientations of the magnetic field, the transmission probability is still correctly described by pseudospin conservation. Finally, to motivate the large in-plane magnetic field, we show that its energy spectrum can be mimicked by specific lattice deformations such as a relative shift of one of the layers. With this equivalence we introduce the notion of an in-plane pseudomagnetic field. |
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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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Language |
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Wos |
000372409900006 |
Publication Date |
2016-03-21 |
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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 |
11 |
Open Access |
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Notes |
; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO-Vl) through an aspirant research grant to M.V.D.D. and B.V.D. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:133197 |
Serial |
4267 |
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| Permanent link to this record |
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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 |
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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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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 |
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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 |
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 |
