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Author Pourtois, G.; Lauwers, A.; Kittl, J.; Pantisano, L.; Sorée, B.; De Gendt, S.; Magnus, W.; Heyns, A.; Maex, K.
Title First-principle calculations on gate/dielectric interfaces : on the origin of work function shifts Type A1 Journal article
Year 2005 Publication Microelectronic engineering Abbreviated Journal Microelectron Eng
Volume 80 Issue Pages 272-279
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The impact of interfacial chemistry occurring at dielectric/gate interface of P-MOS and N-MOS devices is reviewed through a quick literature survey. A specific emphasis is put on the way the bond polarization that occurs between a dielectric and a metal substrate impacts on the gate work function. First-principle simulations are then used to study the work function changes induced by dopant aggregation in nickel monosilicide metal gates. It is shown that the changes are a natural consequence of the variation of the interface polarization.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000231517000062 Publication Date 2005-06-05
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0167-9317; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.806 Times cited 31 Open Access
Notes Approved Most recent IF: 1.806; 2005 IF: 1.347
Call Number UA @ lucian @ c:irua:95095 Serial 1199
Permanent link to this record
 
 
Author Bertoni, G.; Calmels, L.
Title First-principles calculation of the electronic structure and energy loss near edge spectra of chiral carbon nanotubes Type A1 Journal article
Year 2006 Publication Micron Abbreviated Journal Micron
Volume 37 Issue 5 Pages 486-491
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000238806400018 Publication Date 2005-11-22
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0968-4328; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.98 Times cited 12 Open Access
Notes Fwo Approved Most recent IF: 1.98; 2006 IF: 1.200
Call Number UA @ lucian @ c:irua:59604 Serial 1200
Permanent link to this record
 
 
Author Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D.
Title First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs Type A1 Journal article
Year 2005 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 72 Issue 8 Pages 1-10
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract This work provides values of electron scattering 002 structure factors for InxGa1-xAs as a function of the In concentration x=0 to 1. These results allow accurate compositional analysis of pseudomorphically grown InxGa1-xAs/GaAs layers by transmission electron microscopy methods relying on the chemical sensitivity of the (002) beam. The calculations go beyond the limits of the isolated atom approximation, because they take into account charge redistribution effects between atomic sites in the crystal, strain, and static atomic displacements. The computations were performed by the full potential linearized augmented plane-wave method using a generalized gradient approximation for the exchange and correlation part of the potential. The calculations of strained InxGa1-xAs correspond to the strain state in specimens with large, small, and intermediate thickness in the electron beam direction. Additionally, the effect of static atomic displacements is taken into account. All results are listed in a parameterized form. The calculated 002 structure factor vanishes at an In concentration of 16.4%. This value is in a good agreement with previously reported experimental measurements. Hence, our results are a significant improvement with respect to the isolated atom approximation which is conventionally applied in transmission electron microscopy simulations, and which predicts a value of 22.5%.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000231564600106 Publication Date 2005-08-12
Series Editor Series Title (up) 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 42 Open Access
Notes Approved Most recent IF: 3.836; 2005 IF: 3.185
Call Number UA @ lucian @ c:irua:54918 Serial 1201
Permanent link to this record
 
 
Author Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D.
Title First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs Type A1 Journal article
Year 2005 Publication Abbreviated Journal
Volume 107 Issue Pages 151-154
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0930-8989 ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:72916 Serial 1202
Permanent link to this record
 
 
Author Schowalter, M.; Lamoen, D.; Kruse, P.; Gerthsen, D.; Rosenauer, A.
Title First-principles calculations of the mean inner Coulomb potential for sphalerite type II.VI semiconductors Type A1 Journal article
Year 2004 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 85 Issue 21 Pages 4938-4940
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000225300600037 Publication Date 2004-11-24
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 16 Open Access
Notes Approved Most recent IF: 3.411; 2004 IF: 4.308
Call Number UA @ lucian @ c:irua:49657 Serial 1203
Permanent link to this record
 
 
Author Sivek, J.
Title First-principles characterization and functionalization of graphene-like materials Type Doctoral thesis
Year 2015 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 0000-00-00
Series Editor Series Title (up) 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:125632 Serial 1204
Permanent link to this record
 
 
Author Titantah, J.T.; Lamoen, D.
Title First-principles characterization of amorphous carbon nitride systems: structural and electronic properties Type A1 Journal article
Year 2006 Publication Physica status solidi: A: applied research Abbreviated Journal Phys Status Solidi A
Volume 203 Issue 12 Pages 3191-3197
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000240967400032 Publication Date 2006-09-11
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6300;1862-6319; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.775 Times cited 3 Open Access
Notes Approved Most recent IF: 1.775; 2006 IF: NA
Call Number UA @ lucian @ c:irua:61003 Serial 1205
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 96 Issue 10 Pages 7633-7645
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992HU55700047 Publication Date 0000-00-00
Series Editor Series Title (up) 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 2.952 Times cited 59 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4195 Serial 1206
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue 5 Pages 3530-3536
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JL37200072 Publication Date 0000-00-00
Series Editor Series Title (up) 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 2.952 Times cited 22 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4197 Serial 1207
Permanent link to this record
 
 
Author van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
Title First-principles electronic functionalization of silicene and germanene by adatom chemisorption Type A1 Journal article
Year 2014 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 291 Issue Pages 104-108
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct F gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems. (C) 2013 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000329327700023 Publication Date 2013-09-17
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 32 Open Access
Notes Approved Most recent IF: 3.387; 2014 IF: 2.711
Call Number UA @ lucian @ c:irua:113766 Serial 1208
Permanent link to this record
 
 
Author Dixit, H.
Title First-principles electronic structure calculations of transparent conducting oxide materials Type Doctoral thesis
Year 2012 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 0000-00-00
Series Editor Series Title (up) 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:99490 Serial 1209
Permanent link to this record
 
 
Author Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
Title First-principles investigation of B- and N-doped fluorographene Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue 3 Pages 035434-35435
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000322083700002 Publication Date 2013-07-22
Series Editor Series Title (up) 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 16 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:109807 Serial 1210
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 (up) 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 Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M.
Title First-principles investigation of graphene fluoride and graphane Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 19 Pages 195436,1-195436,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000284399200004 Publication Date 2010-11-18
Series Editor Series Title (up) 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 367 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-V1), the NOI-BOF of the University of Antwerp, the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Grant No. FW/08/01). A.D.H. also acknowledges support from ANPCyT (Grant No. PICT 2008-2236). ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:86916 Serial 1212
Permanent link to this record
 
 
Author Sankaran, K.; Pourtois, G.; Degraeve, R.; Zahid, M.B.; Rignanese, G.-M.; Van Houdt, J.
Title First-principles modeling of intrinsic and extrinsic defects in \gamma-Al2O3 Type A1 Journal article
Year 2010 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 97 Issue 21 Pages 212906
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The electronic properties of a set of intrinsic and extrinsic point defects in gamma-Al2O3 are investigated using quasiparticle calculations within the G(0)W(0) approximation. We find that the electronic signature of atomic vacancies lie deep in the band gap, close to the top of the valence band edge. The introduction of C, Si, and N impurities induces defective levels that are located close to the conduction band edge and near the middle of the band gap of the oxide. The comparison with electrical measurements reveals that the energy levels of some of these defects match with the electronic fingerprint of the defects reported in gamma-Al2O3 based nonvolatile memories. (C) 2010 American Institute of Physics. [doi:10.1063/1.3507385]
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000284618300039 Publication Date 2010-11-24
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 12 Open Access
Notes Approved Most recent IF: 3.411; 2010 IF: 3.841
Call Number UA @ lucian @ c:irua:105617 Serial 1213
Permanent link to this record
 
 
Author Clima, S.; Chen, Y.Y.; Degraeve, R.; Mees, M.; Sankaran, K.; Govoreanu, B.; Jurczak, M.; De Gendt, S.; Pourtois, G.
Title First-principles simulation of oxygen diffusion in HfOx : role in the resistive switching mechanism Type A1 Journal article
Year 2012 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 100 Issue 13 Pages 133102-133102,4
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690]
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000302230800060 Publication Date 2012-03-26
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 63 Open Access
Notes Approved Most recent IF: 3.411; 2012 IF: 3.794
Call Number UA @ lucian @ c:irua:97786 Serial 1214
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 (up) 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.
Title First-principles study of defects in transparent conducting oxide materials Type Doctoral thesis
Year 2014 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 0000-00-00
Series Editor Series Title (up) 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:113390 Serial 1216
Permanent link to this record
 
 
Author Peelaers, H.; Partoens, B.; Peeters, F.M.
Title First-principles study of doped Si and Ge nanowires Type A1 Journal article
Year 2008 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 40 Issue 6 Pages 2169-2171
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000255717400123 Publication Date 2007-12-05
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited 7 Open Access
Notes Approved Most recent IF: 2.221; 2008 IF: 1.230
Call Number UA @ lucian @ c:irua:69134 Serial 1217
Permanent link to this record
 
 
Author Govaerts, K.
Title First-principles study of homologous series of layered Bi-Sb-Te-Se and Sn-O structures Type Doctoral thesis
Year 2015 Publication Abbreviated Journal
Volume Issue Pages
Keywords Doctoral thesis; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Antwerpen Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title (up) 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:126206 Serial 1218
Permanent link to this record
 
 
Author Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.
Title First-principles study of possible shallow donors in ZnAl2O4 spinel Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 17 Pages 174101-174107
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000318653300001 Publication Date 2013-05-08
Series Editor Series Title (up) 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 50 Open Access
Notes Iwt; Fwo Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:108769 Serial 1219
Permanent link to this record
 
 
Author Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
Title First-principles study of strained 2D MoS2 Type A1 Journal article
Year 2014 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 56 Issue Pages 416-421
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000330815800070 Publication Date 2012-08-08
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited 72 Open Access
Notes Approved Most recent IF: 2.221; 2014 IF: 2.000
Call Number UA @ lucian @ c:irua:115761 Serial 1220
Permanent link to this record
 
 
Author Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M.
Title First-principles study of transition metal impurities in Si Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 77 Issue 15 Pages 155201,1-8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000255457400057 Publication Date 2008-04-02
Series Editor Series Title (up) 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 72 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:68846 Serial 1221
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Author Bertoni, G.; Verbeeck, J.; Brosens, F.
Title Fitting the momentum dependent loss function in EELS Type A1 Journal article
Year 2011 Publication Microscopy research and technique Abbreviated Journal Microsc Res Techniq
Volume 74 Issue 3 Pages 212-218
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Theory of quantum systems and complex systems
Abstract Momentum dependent inelastic plasmon scattering can be measured by electron energy loss in a transmission electron microscope. From energy filtered diffraction, the characteristic angle of scattering and the cutoff angle are measured, using a thin film of aluminum as a model test. Rather than deconvolving the data (as done in previous works), a fitting technique is used to extract the loss function from angular resolved spectra, starting from a simple model simulation.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000288095200002 Publication Date 2010-07-06
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1059-910X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.147 Times cited 6 Open Access
Notes Fwo; Esteem; Iap; Goa Approved Most recent IF: 1.147; 2011 IF: 1.792
Call Number UA @ lucian @ c:irua:88782UA @ admin @ c:irua:88782 Serial 1222
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Author Cheng, K.; Leys, M.; Degroote, S.; van Daele, B.; Boeykens, S.; Derluyn, J.; Germain, M.; Van Tendeloo, G.; Engelen, J.; Borghs, G.
Title Flat GaN epitaxial layers grown on Si(111) by metalorganic vapor phase epitaxy using step-graded AlGaN intermediate layers Type A1 Journal article
Year 2006 Publication Journal of electronic materials Abbreviated Journal J Electron Mater
Volume 35 Issue 4 Pages 592-598
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Boston, Mass. Editor
Language Wos 000237101800016 Publication Date 2007-04-16
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0361-5235;1543-186X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.579 Times cited 102 Open Access
Notes Approved Most recent IF: 1.579; 2006 IF: 1.504
Call Number UA @ lucian @ c:irua:58238 Serial 1223
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Author de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W.
Title Flow analyses in the lower airways: patient-specific model and boundary conditions Type A1 Journal article
Year 2008 Publication Medical engineering and physics Abbreviated Journal Med Eng Phys
Volume 30 Issue 7 Pages 872-879
Keywords A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000259768300009 Publication Date 2007-12-26
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1350-4533; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.819 Times cited 82 Open Access
Notes Approved Most recent IF: 1.819; 2008 IF: 2.216
Call Number UA @ lucian @ c:irua:71693 Serial 1224
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Author Du, G.H.; Xu, F.; Yuan, Z.Y.; Van Tendeloo, G.
Title Flowerlike ZnO nanocones and nanowires: preparation, structure, and luminescence Type A1 Journal article
Year 2006 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 88 Issue 24 Pages 243101,1-3
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000238314800074 Publication Date 2006-06-12
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 76 Open Access
Notes Iap-V Approved Most recent IF: 3.411; 2006 IF: 3.977
Call Number UA @ lucian @ c:irua:60057 Serial 1225
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Author Berger, J.; Milošević, M.V.
Title Fluctuations in superconducting rings with two order parameters Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 84 Issue 21 Pages 214515-214515,9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by two-band superconductivity in, e.g., borides and pnictides, starting from the two-band Ginzburg-Landau energy functional, we discuss how the presence of two order parameters and the coupling between them influence a superconducting ring in the fluctuative regime. Our method is an extension of the von OppenRiedel formalism for rings; it is exact, but requires numerical implementation. We also study approximations for which analytic expressions can be obtained, and check their ranges of validity. We provide estimates for the temperature ranges where fluctuations are important, calculate the persistent current in MgB2 rings as a function of temperature and enclosed flux, and point out its additional dependence on the cross-section area of the wire from which the ring is made. We find temperature regions in which fluctuations enhance the persistent currents and regions where they inhibit the persistent current. The presence of two order parameters that can fluctuate independently always leads to larger averages of the order parameters at Tc, but yields larger persistent current only for appropriate parameters. In cases of very different material parameters for the two coupled condensates, the persistent current is inhibited.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000297932500004 Publication Date 2011-12-12
Series Editor Series Title (up) 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 7 Open Access
Notes ; This research was supported by the Israel Science Foundation, Grant No. 249/10, the Flemish Science Foundation (FWO-Vl), and the ESF network INSTANS. We are grateful to Andrei Varlamov and Felix von Oppen for their answers to our enquiries. ; Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:93957 Serial 1226
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Author De Bie, C.; Verheyde, B.; Martens, T.; van Dijk, J.; Paulussen, S.; Bogaerts, A.
Title Fluid modeling of the conversion of methane into higher hydrocarbons in an atmospheric pressure dielectric barrier discharge Type A1 Journal article
Year 2011 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 8 Issue 11 Pages 1033-1058
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A one-dimensional fluid model for a dielectric barrier discharge in methane, used as a chemical reactor for gas conversion, is developed. The model describes the gas phase chemistry governing the conversion process of methane to higher hydrocarbons. The spatially averaged densities of the various plasma species as a function of time are discussed. Besides, the conversion of methane and the yields of the reaction products as a function of the residence time in the reactor are shown and compared with experimental data. Higher hydrocarbons (C2Hy and C3Hy) and hydrogen gas are typically found to be important reaction products. Furthermore, the main underlying reaction pathways are determined.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000297745500005 Publication Date 2011-07-11
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 70 Open Access
Notes Approved Most recent IF: 2.846; 2011 IF: 2.468
Call Number UA @ lucian @ c:irua:92443 Serial 1227
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Author Petrović, D.; Martens, T.; van Dijk, J.; Brok, W.J.M.; Bogaerts, A.
Title Fluid modelling of an atmospheric pressure dielectric barrier discharge in cylindrical geometry Type A1 Journal article
Year 2009 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 42 Issue 20 Pages 205206,1-205206,12
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A numerical parameter study has been performed for a cylindrical atmospheric pressure dielectric barrier discharge (DBD) in helium with nitrogen impurities using a two-dimensional time-dependent fluid model. The calculated electric currents and gap voltages as a function of time for a given applied potential are presented, as well as the number densities of the various plasma species. This study shows that for the geometry under consideration the applied voltage parameters have a large impact on the electric current profiles and that the discharge current is always determined by the electron and ion conduction currents while the displacement current is nearly negligible. A relative broadening of the current profiles (compared with the duration of the half cycle of the applied voltage) with an increase in the applied frequency is obtained. Nearly sinusoidal current wave forms, usually typical for radio frequency DBDs, are observed while still operating at the frequencies of tens of kilohertz. For the setup under investigation, the Townsend mode of the DBD is observed in the entire range of applied voltage amplitudes and frequencies. It is shown that the average power density dissipated in the discharge increases with rising applied voltage and frequency. An increase in applied voltage frequency leads to an increase in the electron density and a decrease in electron energy, while increasing the voltage amplitude has the opposite effect.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000270563200028 Publication Date 2009-09-24
Series Editor Series Title (up) Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 29 Open Access
Notes Approved Most recent IF: 2.588; 2009 IF: 2.083
Call Number UA @ lucian @ c:irua:78202 Serial 1228
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