| Records |
| Author |
Hai, G.-Q.; Peeters, F.M. |
| Title |
Hamiltonian of a many-electron system with single-electron and electron-pair states in a two-dimensional periodic potential |
Type |
A1 Journal article |
| Year |
2015 |
Publication  |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
88 |
Issue |
88 |
Pages |
20 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons consisting of single electrons and electron pairs in the 2D system. The electron-pair states are metastable of energies higher than those of the single-electron states at low electron density. We assume two different scenarios for the single-electron band. When it is considered as the lowest conduction band of a crystal, we compare the obtained Hamiltonian with the phenomenological model Hamiltonian of a boson-fermion mixture proposed by Friedberg and Lee [Phys. Rev. B 40, 6745 (1989)]. Single-electron-electron-pair and electron-pair-electron-pair interaction terms appear in our Hamiltonian and the interaction potentials can be determined from the electron-electron Coulomb interactions. When we consider the single-electron band as the highest valence band of a crystal, we show that holes in this valence band are important for stabilization of the electron-pair states in the system. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000347776800005 |
Publication Date |
2015-01-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1434-6028;1434-6036; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.461 |
Times cited |
2 |
Open Access |
|
| Notes |
; This work was supported by FAPESP and CNPq (Brazil). ; |
Approved |
Most recent IF: 1.461; 2015 IF: 1.345 |
| Call Number |
c:irua:125317 |
Serial |
1406 |
| Permanent link to this record |
| |
|
| |
| Author |
Berdiyorov, G.R.; Savel'ev, S.; Kusmartsev, F.V.; Peeters, F.M. |
| Title |
Effect of ordered array of magnetic dots on the dynamics of Josephson vortices in stacked SNS Josephson junctions under DC and AC current |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
| Volume |
88 |
Issue |
88 |
Pages |
286 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We use the anisotropic time-dependent Ginzburg-Landau theory to investigate the effect of a square array of out-of-plane magnetic dots on the dynamics of Josephson vortices (fluxons) in artificial stacks of superconducting-normal-superconducting (SNS) Josephson junctions in the presence of external DC and AC currents. Periodic pinning due to the magnetic dots distorts the triangular lattice of fluxons and results in the appearance of commensurability features in the current-voltage characteristics of the system. For the larger values of the magnetization, additional peaks appear in the voltage-time characteristics of the system due to the creation and annihilation of vortex-antivortex pairs. Peculiar changes in the response of the system to the applied current is found resulting in a “superradiant” vortex-flow state at large current values, where a rectangular lattice of moving vortices is formed. Synchronizing the motion of fluxons by adding a small ac component to the biasing dc current is realized. However, we found that synchronization becomes difficult for large magnetization of the dots due to the formation of vortex-antivortex pairs. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000363960900002 |
Publication Date |
2015-10-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1434-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.461 |
Times cited |
1 |
Open Access |
|
| Notes |
; This work was supported by EU Marie Curie (Project No. 253057). ; |
Approved |
Most recent IF: 1.461; 2015 IF: 1.345 |
| Call Number |
UA @ lucian @ c:irua:129509 |
Serial |
4166 |
| Permanent link to this record |
| |
|
| |
| Author |
Nelissen, K.; Misko, V.R.; Peeters, F.M. |
| Title |
Single-file diffusion of interacting particles in a one-dimensional channel |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Epl |
Abbreviated Journal |
Epl-Europhys Lett |
| Volume |
80 |
Issue |
5 |
Pages |
56004,1-5 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000251647900018 |
Publication Date |
2007-11-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0295-5075;1286-4854; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.957 |
Times cited |
48 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.957; 2007 IF: 2.206 |
| Call Number |
UA @ lucian @ c:irua:67336 |
Serial |
3022 |
| Permanent link to this record |
| |
|
| |
| Author |
Xiao, H.; Zhang, Z.; Xu, W.; Wang, Q.; Xiao, Y.; Ding, L.; Huang, J.; Li, H.; He, B.; Peeters, F.M. |
| Title |
Terahertz optoelectronic properties of synthetic single crystal diamond |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Diamond and related materials |
Abbreviated Journal |
|
| Volume |
139 |
Issue |
|
Pages |
110266-110268 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A systematic investigation is undertaken for studying the optoelectronic properties of single crystal diamond (SCD) grown by microwave plasma chemical vapor deposition (MPCVD). It is indicated that, without intentional doping and surface treatment during the sample growth, the terahertz (THz) optical conduction in SCD is mainly affected by surface H-terminations, -OH-, O- and N-based functional groups. By using THz time-domain spectroscopy (TDS), we measure the transmittance, the complex dielectric constant and optical conductivity σ(ω) of SCD. We find that SCD does not show typical semiconductor characteristics in THz regime, where σ(ω) cannot be described rightly by the conventional Drude formula. Via fitting the real and imaginary parts of σ(ω) to the Drude-Smith formula, the ratio of the average carrier density to the effective electron mass γ = ne/m*, the electronic relaxation time τ and the electronic backscattering or localization factor can be determined optically. The temperature dependence of these parameters is examined. From the temperature dependence of γ, a metallic to semiconductor transition is observed at about T = 10 K. The temperature dependence of τ is mainly induced by electron coupling with acoustic-phonons and there is a significant effect of photon-induced electron backscattering or localization in SCD. This work demonstrates that THz TDS is a powerful technique in studying SCD which contains H-, N- and O-based bonds and has low electron density and high dc resistivity. The results obtained from this study can benefit us to gain an in-depth understanding of SCD and may provide new guidance for the application of SCD as electronic, optical and optoelectronic materials. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
|
Publication Date |
2023-08-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-9635 |
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
4.1 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.1; 2023 IF: 2.561 |
| Call Number |
UA @ admin @ c:irua:200920 |
Serial |
9103 |
| Permanent link to this record |
| |
|
| |
| Author |
Yampolskii, S.V.; Baelus, B.J.; Peeters, F.M.; Kolacek, J. |
| Title |
Electric charges in superconducting mesoscopic samples |
Type |
A1 Journal article |
| Year |
2002 |
Publication |
Czechoslovak journal of physics
T2 – 11th Czech and Slovak Conference on Magnetism (CSMAG 01), AUG 20-23, 2001, KOSICE, SLOVAKIA |
Abbreviated Journal |
Czech J Phys |
| Volume |
52 |
Issue |
2 |
Pages |
303-306 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The distribution of the electric charge density in mesoscopic superconducting disks and cylinders is studied within the phenomenological Ginzburg-Landau approach. We found that, even in the Meissner state the mesoscopic sample exhibits a non-uniform charge distribution such that a region near the sample edge becomes negatively charged. When vortices are inside the sample there is a superposition of the negative charge located at the vortex core and this Meissner charge, and, as a result, the charge at the sample edge changes sign as a function of the applied magnetic field. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000174955600046 |
Publication Date |
2002-12-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0011-4626; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:103374 |
Serial |
880 |
| Permanent link to this record |
| |
|
| |
| Author |
Conti, S.; Neilson, D.; Peeters, F.M.; Perali, A. |
| Title |
Transition metal dichalcogenides as strategy for high temperature electron-hole superfluidity |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
1 |
Pages |
22-12 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Condensation of spatially indirect excitons, with the electrons and holes confined in two separate layers, has recently been observed in two different double layer heterostructures. High transition temperatures were reported in a double Transition Metal Dichalcogenide (TMD) monolayer system. We briefly review electron-hole double layer systems that have been proposed as candidates for this interesting phenomenon. We investigate the double TMD system WSe2/hBN/MoSe2, using a mean-field approach that includes multiband effects due to the spin-orbit coupling and self-consistent screening of the electron-hole Coulomb interaction. We demonstrate that the transition temperature observed in the double TMD monolayers, which is remarkably high relative to the other systems, is the result of (i) the large electron and hole effective masses in TMDs, (ii) the large TMD band gaps, and (iii) the presence of multiple superfluid condensates in the TMD system. The net effect is that the superfluidity is strong across a wide range of densities, which leads to high transition temperatures that extend as high as TBKT=150 K. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000523711200017 |
Publication Date |
2020-03-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2410-3896 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
13 |
Open Access |
|
| Notes |
; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation and the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:168658 |
Serial |
6636 |
| Permanent link to this record |
| |
|
| |
| Author |
Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D. |
| Title |
Effect of mismatched electron-hole effective masses on superfluidity in double layer solid-state systems |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Condensed Matter |
Abbreviated Journal |
|
| Volume |
6 |
Issue |
2 |
Pages |
14 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Superfluidity has been predicted and now observed in a number of different electron-hole double-layer semiconductor heterostructures. In some of the heterostructures, such as GaAs and Ge-Si electron-hole double quantum wells, there is a strong mismatch between the electron and hole effective masses. We systematically investigate the sensitivity to unequal masses of the superfluid properties and the self-consistent screening of the electron-hole pairing interaction. We find that the superfluid properties are insensitive to mass imbalance in the low density BEC regime of strongly-coupled boson-like electron-hole pairs. At higher densities, in the BEC-BCS crossover regime of fermionic pairs, we find that mass imbalance between electrons and holes weakens the superfluidity and expands the density range for the BEC-BCS crossover regime. This permits screening to kill the superfluid at a lower density than for equal masses. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000665155800001 |
Publication Date |
2021-04-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2410-3896 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:179635 |
Serial |
6982 |
| Permanent link to this record |
| |
|
| |
| Author |
Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M. |
| Title |
An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
| Volume |
197 |
Issue |
197 |
Pages |
17-26 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000362919500003 |
Publication Date |
2015-08-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.936 |
Times cited |
4 |
Open Access |
|
| Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.936; 2015 IF: 3.112 |
| Call Number |
UA @ lucian @ c:irua:129412 |
Serial |
4139 |
| Permanent link to this record |
| |
|
| |
| Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
| Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
| Volume |
254 |
Issue |
|
Pages |
107379-10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
| 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 |
|
Wos |
000541251200030 |
Publication Date |
2020-05-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
|
| Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
| Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
| Permanent link to this record |
| |
|
| |
| Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Rivera-Julio, J.; Peeters, F.M.; Mendoza-Estrada, V.; Gonzalez-Hernandez, R. |
| Title |
Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (111) binary compounds: An ab-initio study |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
| Volume |
144 |
Issue |
144 |
Pages |
285-293 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of sigma and pi bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems. (C) 2017 Elsevier B.V. All rights reserved. |
| 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 |
|
Wos |
000424902300036 |
Publication Date |
2017-12-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.292 |
Times cited |
3 |
Open Access |
|
| Notes |
; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712 – Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. ; |
Approved |
Most recent IF: 2.292 |
| Call Number |
UA @ lucian @ c:irua:149897UA @ admin @ c:irua:149897 |
Serial |
4949 |
| Permanent link to this record |
| |
|
| |
| Author |
Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M. |
| Title |
Chlorinated phosphorene for energy application |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
| Volume |
231 |
Issue |
|
Pages |
112625-112628 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries. |
| 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 |
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001110 |
Publication Date |
2023-11-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
| Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
| Permanent link to this record |
| |
|
| |
| Author |
Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M. |
| Title |
Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
| Volume |
241 |
Issue |
|
Pages |
1-9 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001215960700001 |
Publication Date |
2024-04-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
| Call Number |
UA @ admin @ c:irua:206005 |
Serial |
9179 |
| Permanent link to this record |
| |
|
| |
| Author |
Topalovic, D.B.; Arsoski, V.V.; Pavlovic, S.; Cukaric, N.A.; Tadic, M.Z.; Peeters, F.M. |
| 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 |
| Year |
2016 |
Publication |
Communications in theoretical physics |
Abbreviated Journal |
Commun Theor Phys |
| Volume |
65 |
Issue |
1 |
Pages |
105-113 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| 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. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Wallingford |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
|
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0253-6102; 1572-9494 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
0.989 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 0.989 |
| Call Number |
UA @ lucian @ c:irua:133213 |
Serial |
4216 |
| Permanent link to this record |
| |
|
| |
| Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R. |
| Title |
The Split-operator technique for the study of spinorial wavepacket dynamics |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Communications in computational physics |
Abbreviated Journal |
Commun Comput Phys |
| Volume |
17 |
Issue |
17 |
Pages |
850-866 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000353695400010 |
Publication Date |
2015-03-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1815-2406;1991-7120; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.004 |
Times cited |
24 |
Open Access |
|
| Notes |
; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.004; 2015 IF: 1.943 |
| Call Number |
c:irua:126028 |
Serial |
3593 |
| Permanent link to this record |
| |
|
| |
| Author |
Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
| Title |
Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
| Volume |
17 |
Issue |
17 |
Pages |
3985-3991 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
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Place of Publication |
Weinheim |
Editor |
|
| Language |
|
Wos |
000389534800018 |
Publication Date |
2016-09-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1439-4235 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.075 |
Times cited |
12 |
Open Access |
|
| Notes |
; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 3.075 |
| Call Number |
UA @ lucian @ c:irua:140245 |
Serial |
4458 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M. |
| Title |
Adsorption of molecules on C3N nanosheet : a first-principles calculations |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
| Volume |
526 |
Issue |
526 |
Pages |
110442 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection. |
| Address |
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| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000481606000006 |
Publication Date |
2019-07-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0301-0104 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.767 |
Times cited |
52 |
Open Access |
|
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.767 |
| Call Number |
UA @ admin @ c:irua:161779 |
Serial |
5405 |
| Permanent link to this record |
| |
|
| |
| Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
| Title |
Analytical study of the energy levels in bilayer graphene quantum dots |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
78 |
Issue |
|
Pages |
392-400 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Oxford |
Editor |
|
| Language |
|
Wos |
000341463900042 |
Publication Date |
2014-07-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
35 |
Open Access |
|
| Notes |
; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
| Call Number |
UA @ lucian @ c:irua:119280 |
Serial |
109 |
| Permanent link to this record |
| |
|
| |
| Author |
Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.; |
| Title |
Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
80 |
Issue |
|
Pages |
75-81 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Oxford |
Editor |
|
| Language |
|
Wos |
000344132400009 |
Publication Date |
2014-08-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
14 |
Open Access |
|
| Notes |
; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
| Call Number |
UA @ lucian @ c:irua:121194 |
Serial |
2221 |
| Permanent link to this record |
| |
|
| |
| Author |
Dzhurakhalov, A.A.; Peeters, F.M. |
| Title |
Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
49 |
Issue |
10 |
Pages |
3258-3266 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES) |
| Abstract |
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Oxford |
Editor |
|
| Language |
|
Wos |
000291959300014 |
Publication Date |
2011-04-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
46 |
Open Access |
|
| Notes |
; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
| Call Number |
UA @ lucian @ c:irua:90877 |
Serial |
3275 |
| Permanent link to this record |
| |
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| |
| Author |
Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. |
| Title |
Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
118 |
Issue |
118 |
Pages |
285-290 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Oxford |
Editor |
|
| Language |
|
Wos |
000401120800033 |
Publication Date |
2017-03-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
36 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 6.337 |
| Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
| Permanent link to this record |
| |
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| |
| Author |
Li, L.; Kong, X.; Peeters, F.M. |
| Title |
New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
141 |
Issue |
141 |
Pages |
712-718 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved. |
| 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 |
|
Wos |
000450312600072 |
Publication Date |
2018-10-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
43 |
Open Access |
|
| Notes |
; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ; |
Approved |
Most recent IF: 6.337 |
| Call Number |
UA @ admin @ c:irua:155364 |
Serial |
5222 |
| Permanent link to this record |
| |
|
| |
| Author |
Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. |
| Title |
PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
170 |
Issue |
|
Pages |
477-486 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. |
| 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 |
|
Wos |
000579779800047 |
Publication Date |
2020-08-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
10.9 |
Times cited |
43 |
Open Access |
|
| Notes |
; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
| Call Number |
UA @ admin @ c:irua:173513 |
Serial |
6577 |
| Permanent link to this record |
| |
|
| |
| Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
| Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
171 |
Issue |
|
Pages |
551-559 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000598371500058 |
Publication Date |
2020-09-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
15 |
Open Access |
OpenAccess |
| Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
| Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
| Permanent link to this record |
| |
|
| |
| Author |
Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M. |
| Title |
Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
| Volume |
178 |
Issue |
|
Pages |
625-631 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
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| Language |
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Wos |
000648729800057 |
Publication Date |
2021-03-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.337 |
Times cited |
11 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.337 |
| Call Number |
UA @ admin @ c:irua:179033 |
Serial |
7039 |
| Permanent link to this record |
| |
|
| |
| Author |
Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C. |
| Title |
Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
|
| Volume |
201 |
Issue |
|
Pages |
734-744 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction. |
| 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 |
000868911500004 |
Publication Date |
2022-09-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
10.9 |
Times cited |
3 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 10.9; 2023 IF: 6.337 |
| Call Number |
UA @ admin @ c:irua:191516 |
Serial |
7302 |
| Permanent link to this record |
| |
|
| |
| Author |
Lavor, I.R.; Tao, Z.H.; Dong, H.M.; Chaves, A.; Peeters, F.M.; Milošević, M.V. |
| Title |
Ultrasensitive acoustic graphene plasmons in a graphene-transition metal dichalcogenide heterostructure : strong plasmon-phonon coupling and wavelength sensitivity enhanced by a metal screen |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Carbon |
Abbreviated Journal |
|
| Volume |
228 |
Issue |
|
Pages |
119401-119409 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Acoustic plasmons in graphene exhibit strong confinement induced by a proximate metal surface and hybridize with phonons of transition metal dichalcogenides (TMDs) when these materials are combined in a van der Waals heterostructure, thus forming screened graphene plasmon-phonon polaritons (SGPPPs), a type of acoustic mode. While SGPPPs are shown to be very sensitive to the dielectric properties of the environment, enhancing the SGPPPs coupling strength in realistic heterostructures is still challenging. Here we employ the quantum electrostatic heterostructure model, which builds upon the density functional theory calculations for monolayers, to show that the use of a metal as a substrate for graphene-TMD heterostructures (i) vigorously enhances the coupling strength between acoustic plasmons and the TMD phonons, and (ii) markedly improves the sensitivity of the plasmon wavelength on the structural details of the host platform in real space, thus allowing one to use the effect of environmental screening on acoustic plasmons to probe the structure and composition of a van der Waals heterostructure down to the monolayer resolution. |
| 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 |
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001267 |
Publication Date |
2024-07-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS full record |
| Impact Factor |
10.9 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 10.9; 2024 IF: 6.337 |
| Call Number |
UA @ admin @ c:irua:207077 |
Serial |
9325 |
| Permanent link to this record |
| |
|
| |
| Author |
Vansant, P.; Smondyrev, M.A.; Peeters, F.M.; Devreese, J.T. |
| Title |
Excited states of the one-dimensional bipolaron in the strong coupling limit |
Type |
A3 Journal article |
| Year |
1994 |
Publication |
Bulletin of the American Physical Society |
Abbreviated Journal |
|
| Volume |
39 |
Issue |
|
Pages |
889 |
| Keywords |
A3 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-0503 |
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ lucian @ c:irua:20365 |
Serial |
1109 |
| Permanent link to this record |
| |
|
| |
| Author |
Shi, J.M.; Peeters, F.M.; Devreese, J.T. |
| Title |
Shallow-donor states in strongly-coupled super-lattices |
Type |
A3 Journal article |
| Year |
1994 |
Publication |
Bulletin of the American Physical Society |
Abbreviated Journal |
|
| Volume |
39 |
Issue |
|
Pages |
488 |
| Keywords |
A3 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
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Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-0503 |
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 # |
| Call Number |
UA @ lucian @ c:irua:20363 |
Serial |
2988 |
| Permanent link to this record |
| |
|
| |
| Author |
Cândido, L.; Rino, J.-P.; Studart, N.; Peeters, F.M. |
| Title |
Classical model of clusters of screened charges in quantum dots |
Type |
A1 Journal article |
| Year |
1997 |
Publication |
Brazilian journal of physics |
Abbreviated Journal |
Braz J Phys |
| Volume |
27 |
Issue |
A |
Pages |
312-315 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
São Paulo |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0103-9733 |
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
0.732 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 0.732; 1997 IF: NA |
| Call Number |
UA @ lucian @ c:irua:19297 |
Serial |
367 |
| Permanent link to this record |
| |
|
| |
| Author |
Shi, J.M.; Farias, G.A.; Koenraad, P.M.; van de Stadt, A.F.W.; Peeters, F.M.; Wolter, J.H.; Devreese, J.T. |
| Title |
Correlation effects of DX centers on electron mobility in delta doped semiconductors investigated by Monte Carlo simulations |
Type |
A1 Journal article |
| Year |
1997 |
Publication |
Brazilian journal of physics |
Abbreviated Journal |
Braz J Phys |
| Volume |
27 |
Issue |
A |
Pages |
327-331 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
São Paulo |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0103-9733 |
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
0.732 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 0.732; 1997 IF: NA |
| Call Number |
UA @ lucian @ c:irua:19298 |
Serial |
525 |
| Permanent link to this record |
