| |
Records |
Links |
|
Author |
Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. |
|
| |
Title  |
A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
|
| |
Volume |
45 |
Issue |
18 |
Pages |
8291-8296 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers). |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000642436200001 |
Publication Date |
2021-03-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.269 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.269 |
|
| |
Call Number |
UA @ admin @ c:irua:178300 |
Serial |
6964 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M. |
|
| |
Title |
AA-stacked bilayer square ice between graphene layers |
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 |
245428 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
| |
Language |
|
Wos |
000366731800004 |
Publication Date |
2015-12-17 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
40 |
Open Access |
|
|
| |
Notes |
; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
|
| |
Call Number |
c:irua:130203 |
Serial |
4127 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Torun, E.; Sahin, H.; Chaves, A.; Wirtz, L.; Peeters, F.M. |
|
| |
Title |
Ab initio and semiempirical modeling of excitons and trions in monolayer TiS3 |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
98 |
Issue |
7 |
Pages |
075419 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We explore the electronic and the optical properties of monolayer TiS3, which shows in-plane anisotropy and is composed of a chain-like structure along one of the lattice directions. Together with its robust direct band gap, which changes very slightly with stacking order and with the thickness of the sample, the anisotropic physical properties of TiS3 make the material very attractive for various device applications. In this study, we present a detailed investigation on the effect of the crystal anisotropy on the excitons and the trions of the TiS3 monolayer. We use many-body perturbation theory to calculate the absorption spectrum of anisotropic TiS3 monolayer by solving the Bethe-Salpeter equation. In parallel, we implement and use a Wannier-Mott model for the excitons that takes into account the anisotropic effective masses and Coulomb screening, which are obtained from ab initio calculations. This model is then extended for the investigation of trion states of monolayer TiS3. Our calculations indicate that the absorption spectrum of monolayer TiS3 drastically depends on the polarization of the incoming light, which excites different excitons with distinct binding energies. In addition, the binding energies of positively and the negatively charged trions are observed to be distinct and they exhibit an anisotropic probability density distribution. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
|
| |
Language |
|
Wos |
000442342100002 |
Publication Date |
2018-08-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the FLAG-ERA project TRANS-2D-TMD. H.S. acknowledges financial support from TUBITAK under Project No. 117F095. A.C. acknowledges support from the Brazilian Research Council (CNPq), through the PRONEX/FUNCAP and Science Without Borders programs, and from the Lemann Foundation. E.T. and L.W. acknowledge support from the National Research Fund, Luxembourg (IN-TER/ANR/13/20/NANOTMD). ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:153721UA @ admin @ c:irua:153721 |
Serial |
5076 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Ab initio approach to superexchange interactions in alkali doped fullerides AC60 |
Type |
P1 Proceeding |
| |
Year |
2004 |
Publication |
AIP conference proceedings
T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA |
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
393-396 |
|
| |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
New York |
Editor |
|
|
| |
Language |
|
Wos |
000224699400085 |
Publication Date |
2004-11-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
723 |
Series Issue |
|
Edition |
|
|
| |
ISSN |
0-7354-0204-3 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:103752 |
Serial |
27 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bekaert, J. |
|
| |
Title |
Ab initio description of multicomponent superconductivity in bulk to atomically thin materials |
Type |
Doctoral thesis |
| |
Year |
2018 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
|
|
| |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
|
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:151304 |
Serial |
4961 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bekaert, J. |
|
| |
Title |
Ab initio description of multicomponent superconductivity in bulk to atomically thin materials |
Type |
Doctoral thesis |
| |
Year |
2018 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
290 p. |
|
| |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
|
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:151304 |
Serial |
5192 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sabani, D.; Bacaksiz, C.; Milošević, M.V. |
|
| |
Title |
Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
102 |
Issue |
1 |
Pages |
014457-14458 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000554409500002 |
Publication Date |
2020-07-31 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp (TOPBOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO-Vlaanderen) and the Flemish Government, Department EWI. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
|
| |
Call Number |
UA @ admin @ c:irua:171203 |
Serial |
6448 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
| |
Title |
Ab initio modeling of few-layer dilute magnetic semiconductors |
Type |
P1 Proceeding |
| |
Year |
2021 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX |
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
141-145 |
|
| |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000766985400034 |
Publication Date |
2021-11-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
978-1-6654-0685-7 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:187291 |
Serial |
7401 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H. |
|
| |
Title |
Ab initio prediction of semiconductivity in a novel two-dimensional Sb₂X₃ (X= S, Se, Te) monolayers with orthorhombic structure |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
|
| |
Volume |
11 |
Issue |
1 |
Pages |
10366 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000656961400019 |
Publication Date |
2021-05-14 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.259 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 4.259 |
|
| |
Call Number |
UA @ admin @ c:irua:179188 |
Serial |
6965 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M. |
|
| |
Title |
Ab initio study of hydrogenic effective mass impurities in Si nanowires |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
| |
Volume |
29 |
Issue |
29 |
Pages |
095303 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000395103900002 |
Publication Date |
2017-01-06 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; |
Approved |
Most recent IF: 2.649 |
|
| |
Call Number |
UA @ lucian @ c:irua:142447 |
Serial |
4584 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
|
| |
Title |
Ab initio study of shallow acceptors in bixbyite V2O3 |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
117 |
Issue |
117 |
Pages |
015703 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000347958600067 |
Publication Date |
2015-01-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
FWO G015013; Hercules |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
|
| |
Call Number |
c:irua:122728 |
Serial |
35 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
| |
Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
|
| |
Volume |
14 |
Issue |
15 |
Pages |
4167 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000682047700001 |
Publication Date |
2021-07-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1996-1944 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.654 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.654 |
|
| |
Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Reyntjens, P.D.; Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
|
| |
Title |
Ab-initio study of magnetically intercalated Tungsten diselenide |
Type |
P1 Proceeding |
| |
Year |
2020 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 |
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
97-100 |
|
| |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000636981000025 |
Publication Date |
2020-11-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
978-4-86348-763-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:178345 |
Serial |
7402 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. |
|
| |
Title |
Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
118 |
Issue |
118 |
Pages |
104306 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000361636900031 |
Publication Date |
2015-09-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
|
| |
Call Number |
c:irua:128729 |
Serial |
4056 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
|
| |
Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
154 |
Issue |
11 |
Pages |
114503 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000629831900001 |
Publication Date |
2021-03-17 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.965 |
Times cited |
9 |
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.965 |
|
| |
Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Szafran, B.; Bednarek, S.; Adamowski, J.; Tavernier, M.B.; Anisimovas, E.; Peeters, F.M. |
|
| |
Title |
Accuracy of the Hartree-Fock method for Wigner molecules at high magnetic fields |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
European physical journal : D : atomic, molecular and optical physics |
Abbreviated Journal |
Eur Phys J D |
|
| |
Volume |
28 |
Issue |
3 |
Pages |
373-380 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagoiialization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact, results allows as to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave functions become exact in the infinite magnetic-field limit. In this limit the charge density of the broken-symmetry solution call be identified with the classical charge distribution. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
| |
Language |
|
Wos |
000220378400008 |
Publication Date |
2004-03-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1434-6060;1434-6079; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.288 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.288; 2004 IF: 1.692 |
|
| |
Call Number |
UA @ lucian @ c:irua:103246 |
Serial |
43 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B. |
|
| |
Title |
Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator |
Type |
P1 Proceeding |
| |
Year |
2014 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
505 |
Issue |
|
Pages |
012002 |
|
| |
Keywords |
P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000338216500002 |
Publication Date |
2014-04-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6588;1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
2 |
Open Access |
|
|
| |
Notes |
; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; |
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:118264 |
Serial |
46 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
|
| |
Title |
Accurate pseudopotential description of the GW bandstructure of ZnO |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
|
| |
Volume |
182 |
Issue |
9 |
Pages |
2029-2031 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000292675100062 |
Publication Date |
2011-02-17 |
|
| |
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 |
18 |
Open Access |
|
|
| |
Notes |
; ; |
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
|
| |
Call Number |
UA @ lucian @ c:irua:90761 |
Serial |
51 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D. |
|
| |
Title |
Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
2 |
Pages |
1251-1258 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000459948900037 |
Publication Date |
2019-01-04 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:193759 |
Serial |
7414 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Zalalutdinov, M.K.; Robinson, J.T.; Fonseca, J.J.; LaGasse, S.W.; Pandey, T.; Lindsay, L.R.; Reinecke, T.L.; Photiadis, D.M.; Culbertson, J.C.; Cress, C.D.; Houston, B.H. |
|
| |
Title |
Acoustic cavities in 2D heterostructures |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
|
| |
Volume |
12 |
Issue |
1 |
Pages |
3267 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50-600GHz frequency (f) range with f x Q up to 1 x 10(14). Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons. Here, authors report on acoustic cavities in 2D materials operating in the 50-600GHz range and show that quality factors approach the limit set by lattice anharmonicity. Functionality expanded by heterogeneities (steps and interfaces) is demonstrated through coupled cavities and frequency comb generation. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000660772400004 |
Publication Date |
2021-06-01 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
12.124 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 12.124 |
|
| |
Call Number |
UA @ admin @ c:irua:179597 |
Serial |
6968 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Torre, I.; de Castro, L.V.; Van Duppen, B.; Barcons Ruiz, D.; Peeters, F.M.; Koppens, F.H.L.; Polini, M. |
|
| |
Title |
Acoustic plasmons at the crossover between the collisionless and hydrodynamic regimes in two-dimensional electron liquids |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
99 |
Issue |
14 |
Pages |
144307 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Hydrodynamic flow in two-dimensional electron systems has so far been probed only by dc transport and scanning gate microscopy measurements. In this work we discuss theoretically signatures of the hydrodynamic regime in near-field optical microscopy. We analyze the dispersion of acoustic plasmon modes in two-dimensional electron liquids using a nonlocal conductivity that takes into account the effects of (momentumconserving) electron-electron collisions, (momentum-relaxing) electron-phonon and electron-impurity collisions, and many-body interactions beyond the celebrated random phase approximation. We derive the dispersion and, most importantly, the damping of acoustic plasmon modes and their coupling to a near-field probe, identifying key experimental signatures of the crossover between collisionless and hydrodynamic regimes. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000465160000003 |
Publication Date |
2019-04-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This work has been sponsored by the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 785219 “Graphene Core2” and via the European Research Council (ERC) Grant Agreement No. 786285. B.V.D. is supported by a post-doctoral fellowship of the Flemish Science Foundation (FWO-Vl). F.H.L.K. acknowledges financial support from the Spanish Ministry of Economy and Competitiveness, through the “ Severo Ochoa” Programme for Centres of Excellence in R&D (SEV-2015-0522), support by Fundacio Cellex Barcelona, Generalitat de Catalunya through the CERCA program, and the Mineco grant Plan Nacional (FIS2016-81044-P) and the Agency for Management of University and Research Grants (AGAUR) 2017 SGR 1656. F.M.P. and L.V.d.C. were supported by the Methusalem Program of the Flemish Government. We thank Niels Hesp and Hanan Hertzig Sheinfux for useful discussions. ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ admin @ c:irua:159333 |
Serial |
5193 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Grangeiro de Barros, A.; Devroede, R.; Vanlanduit, S.; Vuye, C.; Kampen, J.K. |
|
| |
Title |
Acoustic simulation of noise barriers and prediction of annoyance for local residents |
Type |
P1 Proceeding |
| |
Year |
2021 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
1-8 |
|
| |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Engineering Management (ENM); Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB); Social Epidemiology & Health Policy (SEHPO) |
|
| |
Abstract |
Road traffic is the most widespread environmental noise source in Europe, proven to affect human health and well-being adversely. Noise barriers can be a very effective way to objectively reduce the noise levels to which the population is exposed, leading to positive effects on noise perception and quality of life. In this paper, surveys were used to assess subjective noise level indicators (annoyance and quality of life) from residents of the vicinity of a highway where obsolete noise barriers were to be replaced. %HA before the barrier replacement was measured from the surveys (26.8%) and estimated based on the acoustic simulation and two existing exposure/response relationships (14.6 and 18.8% before and 13.6 and 8.3% after). The difference in the measured %HA to those calculated from the ERRs shows that those models might not estimate %HA fairly for small samples or particular situations where high Lden is reported. Noise annoyance correlated differently with the quality of life indicators: a weak link was observed with health problems, while a strong correlation was found with the comfort level to perform activities outdoors. Objective noise measurements gave LA,eq,(15 min.) reductions of 4.1dB(A) due to the new barrier, while in acoustics models, calculated as Lday, expected this reduction to be 5.2 dB(A). After replacing the noise barriers, a second survey could still not be distributed due to the unknown effect of the COVID-19 measures that are still active |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
|
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
978-83-7880-799-5 |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:181057 |
Serial |
6969 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Farias, G.A.; da Costa, W.B.; Peeters, F.M. |
|
| |
Title |
Acoustical polarons and bipolarons in two dimensions |
Type |
A1 Journal article |
| |
Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
54 |
Issue |
|
Pages |
12835-12840 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
| |
Language |
|
Wos |
A1996VT68200039 |
Publication Date |
2002-07-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.736 |
Times cited |
30 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:15790 |
Serial |
54 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Scolfaro, D.; Finamor, M.; Trinchao, L.O.; Rosa, B.L.T.; Chaves, A.; Santos, P., V.; Iikawa, F.; Couto, O.D.D., Jr. |
|
| |
Title |
Acoustically driven stark effect in transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
|
| |
Volume |
15 |
Issue |
9 |
Pages |
15371-15380 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The Stark effect is one of the most efficient mechanisms to manipulate many-body states in nanostructured systems. In mono- and few-layer transition metal dichalcogenides, it has been successfully induced by optical and electric field means. Here, we tune the optical emission energies and dissociate excitonic states in MoSe2 monolayers employing the 220 MHz in-plane piezoelectric field carried by surface acoustic waves. We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions. A model for the acoustically induced Stark effect yields neutral exciton and trion in-plane polarizabilities of 530 and 630 x 10(-5) meV/(kV/cm)(2), respectively, which are considerably larger than those reported for monolayers encapsulated in hexagonal boron nitride. Large in-plane polarizabilities are an attractive ingredient to manipulate and modulate multiexciton interactions in two-dimensional semiconductor nanostructures for optoelectronic applications. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000703553600129 |
Publication Date |
2021-08-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
13.942 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 13.942 |
|
| |
Call Number |
UA @ admin @ c:irua:182545 |
Serial |
7415 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Leliaert, J.; Mulkers, J.; De Clercq, J.; Coene, A.; Dvornik, M.; Van Waeyenberge, B. |
|
| |
Title |
Adaptively time stepping the stochastic Landau-Lifshitz-Gilbert equation at nonzero temperature: Implementation and validation in MuMax3 |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
AIP advances |
Abbreviated Journal |
Aip Adv |
|
| |
Volume |
7 |
Issue |
12 |
Pages |
125010 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Thermal fluctuations play an increasingly important role in micromagnetic research relevant for various biomedical and other technological applications. Until now, it was deemed necessary to use a time stepping algorithm with a fixed time step in order to perform micromagnetic simulations at nonzero temperatures. However, Berkov and Gorn have shown in [D. Berkov and N. Gorn, J. Phys.: Condens. Matter,14, L281, 2002] that the drift term which generally appears when solving stochastic differential equations can only influence the length of the magnetization. This quantity is however fixed in the case of the stochastic Landau-Lifshitz-Gilbert equation. In this paper, we exploit this fact to straightforwardly extend existing high order solvers with an adaptive time stepping algorithm. We implemented the presented methods in the freely available GPU-accelerated micromagnetic software package MuMax3 and used it to extensively validate the presented methods. Next to the advantage of having control over the error tolerance, we report a twenty fold speedup without a loss of accuracy, when using the presented methods as compared to the hereto best practice of using Heun’s solver with a small fixed time step. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000418492500010 |
Publication Date |
2017-12-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2158-3226 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.568 |
Times cited |
13 |
Open Access |
|
|
| |
Notes |
This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vlaanderen) through Project No. G098917N and a postdoctoral fellowship (A.C.). J. L. is supported by the Ghent University Special Research Fund (BOF postdoctoral fellowship). We gratefully acknowl- edge the support of NVIDIA Corporation with the donation of the Titan Xp GPU used for this research. |
Approved |
Most recent IF: 1.568 |
|
| |
Call Number |
CMT @ cmt @c:irua:147860 |
Serial |
4799 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
García, J.H.; Uchoa, B.; Covaci, L.; Rappoport, T.G. |
|
| |
Title |
Adatoms and Anderson localization in graphene |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
90 |
Issue |
8 |
Pages |
085425 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We address the nature of the disordered state that results from the adsorption of adatoms in graphene. For adatoms that sit at the center of the honeycomb plaquette, as in the case of most transition metals, we show that the ones that form a zero-energy resonant state lead to Anderson localization in the vicinity of the Dirac point. Among those, we show that there is a symmetry class of adatoms where Anderson localization is suppressed, leading to an exotic metallic state with large and rare charge droplets, that localizes only at the Dirac point. We identify the experimental conditions for the observation of the Anderson transition for adatoms in graphene. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000341238600004 |
Publication Date |
2014-08-22 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
|
|
| |
Notes |
; We acknowledge F. Guinea, K. Mullen, A. H. Castro Neto, and E. Mucciolo for discussions. B. U. acknowledges the University of Oklahoma for financial support and NSF Grant No. DMR-1352604 for partial support. T.G.R. and J.H.G acknowledge Brazilian agencies CNPq, FAPERJ, and “INCT de nanoestruturas de carbono” for financial support. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
|
| |
Call Number |
UA @ lucian @ c:irua:119258 |
Serial |
57 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Verhulst, S.L.; de Backer, J.; Van Gaal, L.; de Backer, W.; Desager, K. |
|
| |
Title |
Adenotonsillectomy as first-line treatment for sleep-disordered breathing in obese children |
Type |
L1 Letter to the editor |
| |
Year |
2008 |
Publication |
American journal of respiratory and critical care medicine |
Abbreviated Journal |
Am J Resp Crit Care |
|
| |
Volume |
177 |
Issue |
12 |
Pages |
1399 |
|
| |
Keywords |
L1 Letter to the editor; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
New York |
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1073-449x; 1535-4970 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
13.204 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 13.204; 2008 IF: 9.792 |
|
| |
Call Number |
UA @ lucian @ c:irua:68864 |
Serial |
59 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
|
| |
Title |
Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
87 |
Issue |
8 |
Pages |
085444-85448 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000315482900007 |
Publication Date |
2013-02-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
169 |
Open Access |
|
|
| |
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 Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
|
| |
Call Number |
UA @ lucian @ c:irua:107071 |
Serial |
60 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C. |
|
| |
Title |
Adsorption and desorption in confined geometries : a discrete hopping model |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
The European physical journal. Special topics |
Abbreviated Journal |
Eur Phys J-Spec Top |
|
| |
Volume |
223 |
Issue |
14 |
Pages |
3243-3256 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at different rates, and are strongly influenced by the concentration-dependent transport diffusion. Analytical solutions for the transport and self-diffusion are given for systems of length 1 and 2 and for a zero-range process. In the last situation the self- and transport diffusion can be calculated analytically for any length. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000346416400015 |
Publication Date |
2014-12-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1951-6355;1951-6401; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.862 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government – department EWI. ; |
Approved |
Most recent IF: 1.862; 2014 IF: 1.399 |
|
| |
Call Number |
UA @ lucian @ c:irua:122779 |
Serial |
61 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sahin, H.; Peeters, F.M. |
|
| |
Title |
Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
87 |
Issue |
8 |
Pages |
085423-85429 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423 |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000315146500008 |
Publication Date |
2013-02-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
281 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). 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 Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
|
| |
Call Number |
UA @ lucian @ c:irua:107663 |
Serial |
62 |
|
| Permanent link to this record |
