|
Records |
Links |
|
Author |
Kong, M.; Ferreira, W.P.; Partoens, B.; Peeters, F.M. |
|
|
Title |
Magnetic field dependence of the normal mode spectrum of a planar complex plasma cluster |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
IEEE transactions on plasma science |
Abbreviated Journal |
Ieee T Plasma Sci |
|
|
Volume |
32 |
Issue |
2,2 |
Pages |
569-572 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000222278400007 |
Publication Date |
2004-06-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0093-3813; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.052 |
Times cited |
4 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.052; 2004 IF: 1.042 |
|
|
Call Number |
UA @ lucian @ c:irua:62453 |
Serial |
1871 |
|
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 |
Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M. |
|
|
Title |
Artificial molecular quantum rings under magnetic field influence |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
106 |
Issue |
7 |
Pages |
073702,1-073702,8 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The ground states of a few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions combined with inter-ring tunneling affect the electronic structure and the persistent current. For small values of the external magnetic field, we recover the zero magnetic field molecular quantum ring ground state configurations. Increasing the magnetic field many angular momentum, spin, and isospin transitions are predicted to occur in the ground state. We show that these transitions follow certain rules, which are governed by the parity of the number of electrons, the single-particle picture, Hunds rules, and many-body effects. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000270915600047 |
Publication Date |
2009-10-03 |
|
|
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 |
5 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.068; 2009 IF: 2.072 |
|
|
Call Number |
UA @ lucian @ c:irua:86926 |
Serial |
155 |
|
Permanent link to this record |
|
|
|
|
Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
|
|
Title |
First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
117 |
Issue |
117 |
Pages |
015104 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000347958600055 |
Publication Date |
2015-01-07 |
|
|
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 |
6 |
Open Access |
|
|
|
Notes |
FWO G015013; Hercules |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
|
|
Call Number |
c:irua:122064 |
Serial |
1215 |
|
Permanent link to this record |
|
|
|
|
Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
|
|
Title |
Hydrogen impurities and native defects in CdO |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
110 |
Issue |
6 |
Pages |
063521,1-063521,7 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We have used first-principles calculations based on density functional theory to study point defects in CdO within the local density approximation and beyond (LDA+U). Hydrogen interstitials and oxygen vacancies are found to act as shallow donors and can be interpreted as the cause of conductivity in CdO. Hydrogen can also occupy an oxygen vacancy in its substitutional form and also acts as a shallow donor. Similar to what was found for ZnO and MgO, hydrogen creates a multicenter bond with its six oxygen neighbors in CdO. The charge neutrality level for native defects and hydrogen impurities has been calculated. It is shown that in the case of native defects, it is not uniquely defined. Indeed, this level depends highly on the chemical potentials of the species and one can obtain different values for different end states in the experiment. Therefore, a comparison with experiment can only be made if the chemical potentials of the species in the experiment are well defined. However, for the hydrogen interstitial defect, since this level is independent of the chemical potential of hydrogen, one can obtain a unique value for the charge neutrality level. We find that the Fermi level stabilizes at 0.43 eV above the conduction band minimum in the case of the hydrogen interstitial defect, which is in good agreement with the experimentally reported value of 0.4 eV. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000295619300041 |
Publication Date |
2011-09-23 |
|
|
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 |
13 |
Open Access |
|
|
|
Notes |
; The authors gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project, the FWO-Vlaanderen through Project G.0191.08 and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; |
Approved |
Most recent IF: 2.068; 2011 IF: 2.168 |
|
|
Call Number |
UA @ lucian @ c:irua:93613 |
Serial |
1533 |
|
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 |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
|
|
Title |
First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
120 |
Issue |
120 |
Pages |
085707 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured
cell efficiency. Using first-principles calculations based on density functional theory, the
optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are
then screened with the aim of identifying potential absorber materials for photovoltaic applications.
The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev.
Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage
curve, the SLME is calculated from the maximum power output. The role of the nature of
the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum
theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with
II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency
compared with the materials currently used as absorber layer. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000383913400074 |
Publication Date |
2016-08-30 |
|
|
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 |
29 |
Open Access |
|
|
|
Notes |
We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. |
Approved |
Most recent IF: 2.068 |
|
|
Call Number |
c:irua:135089 |
Serial |
4113 |
|
Permanent link to this record |
|
|
|
|
Author |
Vos, W.; de Backer, J.; Devolder, A.; Vanderveken, O.; Verhulst, S.; Salgado, R.; Germonpré, P.; Partoens, B.; Wuyts, F.; Parizel, P.; de Backer, W. |
|
|
Title |
Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal of biomechanics |
Abbreviated Journal |
J Biomech |
|
|
Volume |
40 |
Issue |
10 |
Pages |
2207-2213 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000248468000011 |
Publication Date |
2006-12-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-9290; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.664 |
Times cited |
86 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.664; 2007 IF: 2.897 |
|
|
Call Number |
UA @ lucian @ c:irua:62425 |
Serial |
523 |
|
Permanent link to this record |
|
|
|
|
Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
|
|
Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
|
Volume |
145 |
Issue |
145 |
Pages |
014101 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000379584700003 |
Publication Date |
2016-07-05 |
|
|
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 |
11 |
Open Access |
|
|
|
Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
|
|
Call Number |
c:irua:134290 |
Serial |
4099 |
|
Permanent link to this record |
|
|
|
|
Author |
Slachmuylders, A.; Partoens, B.; Magnus, W.; Peeters, F.M. |
|
|
Title |
The effect of dielectric mismatch on excitons and trions in cylindrical semiconductor nanowires |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
|
Issue |
|
Pages |
|
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
S.l. |
Editor |
|
|
|
Language |
|
Wos |
000208473800066 |
Publication Date |
2008-02-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.526; 2008 IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:69620 |
Serial |
808 |
|
Permanent link to this record |
|
|
|
|
Author |
Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
|
|
Title |
First-principles investigation of bilayer fluorographene |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
116 |
Issue |
36 |
Pages |
19240-19245 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1). |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000308631300022 |
Publication Date |
2012-08-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
39 |
Open Access |
|
|
|
Notes |
; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
|
|
Call Number |
UA @ lucian @ c:irua:101842 |
Serial |
1211 |
|
Permanent link to this record |
|
|
|
|
Author |
Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. |
|
|
Title |
Graphane- and fluorographene-based quantum dots |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
117 |
Issue |
31 |
Pages |
16242-16247 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000323082300046 |
Publication Date |
2013-07-15 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
FWO; GOW; Hercules |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
|
Call Number |
UA @ lucian @ c:irua:109457 |
Serial |
1367 |
|
Permanent link to this record |
|
|
|
|
Author |
Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. |
|
|
Title |
Structural transitions in monolayer MOS2 by lithium adsorption |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
119 |
Issue |
119 |
Pages |
10602-10609 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000354912200051 |
Publication Date |
2015-04-07 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
96 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. 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: 4.536; 2015 IF: 4.772 |
|
|
Call Number |
c:irua:126409 |
Serial |
3270 |
|
Permanent link to this record |
|
|
|
|
Author |
Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P. |
|
|
Title |
Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
121 |
Issue |
121 |
Pages |
26275-26286 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA) |
|
|
Abstract |
Anatase nanosheets with exposed {001} facets
have gained increasing interest for photocatalytic applications. To
fully understand the structure-to-activity relation, combined
experimental and computational methods have been exploited.
Anatase nanosheets were prepared under hydrothermal conditions
in the presence of fluorine ions. High resolution scanning
transmission electron microscopy was used to fully characterize
the synthesized material, confirming the TiO2 nanosheet
morphology. Moreover, the surface structure and composition
of a single nanosheet could be determined by annular bright-field
scanning transmission electron microscopy (ABF-STEM) and
STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic
dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed
{001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the
mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic
resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+
species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species.
Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective
mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus
the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we
performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the
{001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates
another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms
near the surface, show only a low photocatalytic activity. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000417228500017 |
Publication Date |
2017-11-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
20 |
Open Access |
OpenAccess |
|
|
Notes |
The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; |
Approved |
Most recent IF: 4.536 |
|
|
Call Number |
EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 |
Serial |
4771 |
|
Permanent link to this record |
|
|
|
|
Author |
Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. |
|
|
Title |
A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
74 |
Issue |
1 |
Pages |
45-50 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000311062500009 |
Publication Date |
2012-08-10 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.059 |
Times cited |
36 |
Open Access |
|
|
|
Notes |
Fwo; Bof-Nio |
Approved |
Most recent IF: 2.059; 2013 IF: 1.594 |
|
|
Call Number |
UA @ lucian @ c:irua:101782 |
Serial |
3004 |
|
Permanent link to this record |
|
|
|
|
Author |
Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. |
|
|
Title |
First-principles study of CO and OH adsorption on in-doped ZnO surfaces |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
132 |
Issue |
|
Pages |
172-181 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to
the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of
the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy
of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher
bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting
in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic
and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic
response upon adsorption of CO. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000472124700023 |
Publication Date |
2019-04-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.059 |
Times cited |
7 |
Open Access |
Not_Open_Access: Available from 26.04.2021
|
|
|
Notes |
FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; |
Approved |
Most recent IF: 2.059 |
|
|
Call Number |
EMAT @ emat @UA @ admin @ c:irua:159656 |
Serial |
5170 |
|
Permanent link to this record |
|
|
|
|
Author |
De Beule, C.; Saniz, R.; Partoens, B. |
|
|
Title |
Crystalline topological states at a topological insulator junction |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
|
Volume |
128 |
Issue |
128 |
Pages |
144-151 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000472693100013 |
Publication Date |
2018-01-31 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3697 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
2.059 |
Times cited |
|
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 2.059 |
|
|
Call Number |
UA @ admin @ c:irua:161391 |
Serial |
5385 |
|
Permanent link to this record |
|
|
|
|
Author |
Partoens, B.; Peeters, F.M. |
|
|
Title |
Classical artificial two-dimensional atoms: the Thomson model |
Type |
A1 Journal article |
|
Year |
1997 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
9 |
Issue |
|
Pages |
5383-5393 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
A1997XH14500007 |
Publication Date |
0000-00-00 |
|
|
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 |
52 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.649; 1997 IF: 1.479 |
|
|
Call Number |
UA @ lucian @ c:irua:19291 |
Serial |
362 |
|
Permanent link to this record |
|
|
|
|
Author |
Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. |
|
|
Title |
Electronic and optical properties of core-shell nanowires in a magnetic field |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
26 |
Issue |
9 |
Pages |
095501-95512 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000331954500006 |
Publication Date |
2014-02-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
|
|
Call Number |
UA @ lucian @ c:irua:115845 |
Serial |
998 |
|
Permanent link to this record |
|
|
|
|
Author |
Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. |
|
|
Title |
Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
24 |
Issue |
20 |
Pages |
205503-205503,9 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000303507100009 |
Publication Date |
2012-04-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
113 |
Open Access |
|
|
|
Notes |
Iwt; Fwo |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
|
|
Call Number |
UA @ lucian @ c:irua:98222 |
Serial |
1017 |
|
Permanent link to this record |
|
|
|
|
Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
|
|
Title |
Exciton states in cylindrical nanowires |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
18 |
Issue |
16 |
Pages |
3951-3966 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000237749000013 |
Publication Date |
2006-04-04 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
|
|
Call Number |
UA @ lucian @ c:irua:59473 |
Serial |
1118 |
|
Permanent link to this record |
|
|
|
|
Author |
Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. |
|
|
Title |
Hydrogen adsorption on nitrogen and boron doped graphene |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
27 |
Issue |
27 |
Pages |
425502 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
English |
Wos |
000362573500008 |
Publication Date |
2015-10-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
20 |
Open Access |
|
|
|
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. |
Approved |
Most recent IF: 2.649; 2015 IF: 2.346 |
|
|
Call Number |
c:irua:128759 |
Serial |
3971 |
|
Permanent link to this record |
|
|
|
|
Author |
Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M. |
|
|
Title |
Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
21 |
Issue |
15 |
Pages |
155301,1-155301,7 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000264708600007 |
Publication Date |
2009-03-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.649; 2009 IF: 1.964 |
|
|
Call Number |
UA @ lucian @ c:irua:76412 |
Serial |
1384 |
|
Permanent link to this record |
|
|
|
|
Author |
Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. |
|
|
Title |
Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
24 |
Issue |
13 |
Pages |
135302-135302,10 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000302120100007 |
Publication Date |
2012-03-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
|
|
Call Number |
UA @ lucian @ c:irua:97763 |
Serial |
1479 |
|
Permanent link to this record |
|
|
|
|
Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
|
|
Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
25 |
Issue |
41 |
Pages |
415503 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000324920400011 |
Publication Date |
2013-09-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
|
|
|
Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
|
|
Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
|
Permanent link to this record |
|
|
|
|
Author |
Dixit, H.; Lamoen, D.; Partoens, B. |
|
|
Title |
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
25 |
Issue |
3 |
Pages |
035501-35505 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000313100500010 |
Publication Date |
2012-12-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
Fwo |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
|
|
Call Number |
UA @ lucian @ c:irua:105296 |
Serial |
2801 |
|
Permanent link to this record |
|
|
|
|
Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
|
|
Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000275496600010 |
Publication Date |
2010-03-13 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
|
|
|
Notes |
Iwt; Fwo; Bof-Nio |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
|
|
Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
|
Permanent link to this record |
|
|
|
|
Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
|
|
Title |
Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
28 |
Issue |
28 |
Pages |
195301 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000374394700007 |
Publication Date |
2016-04-13 |
|
|
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 |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.649 |
|
|
Call Number |
UA @ lucian @ c:irua:133611 |
Serial |
4185 |
|
Permanent link to this record |
|
|
|
|
Author |
Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M. |
|
|
Title |
The 30-band k . p theory of valley splitting in silicon thin layers |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
|
Volume |
28 |
Issue |
28 |
Pages |
195303 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000374394700009 |
Publication Date |
2016-04-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
2.649 |
Times cited |
|
Open Access |
|
|
|
Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 2.649 |
|
|
Call Number |
UA @ lucian @ c:irua:133610 |
Serial |
4261 |
|
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 |