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Author Saniz, R.; Dixit, H.; Lamoen, D.; Partoens, B.
Title Quasiparticle energies and uniaxial pressure effects on the properties of SnO2 Type A1 Journal article
Year 2010 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 97 Issue Pages 261901-261901,3
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000285768100015 Publication Date 2010-12-28
Series Editor Series Title 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 23 Open Access
Notes Iwt; Fwo; Bof-Noi Approved Most recent IF: 3.411; 2010 IF: 3.841
Call Number UA @ lucian @ c:irua:85759 Serial 2803
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Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
Title Modified atomic scattering amplitudes and size effects on the 002 and 220 electron structure factors of multiple Ga1-xInxAs/GaAs quantum wells Type A1 Journal article
Year 2009 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 105 Issue 8 Pages 084310,1-084310,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The modified atomic scattering amplitudes (MASAs) of mixed Ga<sub>1-x</sub>In<sub>x</sub>As, GaAs<sub>1-x</sub>N<sub>x</sub>, and InAs<sub>1-x</sub>N<sub>x</sub> are calculated using the density functional theory approach and the results are compared with those of the binary counterparts. The MASAs of N, Ga, As, and In for various scattering vectors in various chemical environments and in the zinc-blende structure are compared with the frequently used Doyle and Turner values. Deviation from the Doyle and Turner results is found for small scattering vectors (s<0.3 Å<sup>-1</sup>) and for these scattering vectors the MASAs are found to be sensitive to the orientation of the scattering vector and on the chemical environment. The chemical environment sensitive MASAs are used within zero pressure classical Metropolis Monte Carlo, finite temperature calculations to investigate the effect of well size on the electron 002 and 220 structure factors (SFs). The implications of the use of the 002 (200) spot for the quantification of nanostructured Ga<sub>1-x</sub>In<sub>x</sub>As systems are examined while the 220 SF across the well is evaluated and is found to be very sensitive to the in-plane static displacements.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000268064700149 Publication Date 2009-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record
Impact Factor 2.068 Times cited Open Access
Notes Fwo G.0425.05; Esteem 026019 Approved Most recent IF: 2.068; 2009 IF: 2.072
Call Number UA @ lucian @ c:irua:78282 Serial 2160
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Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
Title Bond length variation in Ga1-xInxAs crystals from the Tersoff potential Type A1 Journal article
Year 2007 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 101 Issue 12 Pages 123508,1-4
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 000247625700034 Publication Date 2007-06-20
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 19 Open Access
Notes Approved Most recent IF: 2.068; 2007 IF: 2.171
Call Number UA @ lucian @ c:irua:67460 Serial 247
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Author Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D.
Title Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold Type A1 Journal article
Year 2006 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 88 Issue 23 Pages Artn 232108
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 000238914500031 Publication Date 2006-06-19
Series Editor Series Title 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 8 Open Access
Notes Approved Most recent IF: 3.411; 2006 IF: 3.977
Call Number UA @ lucian @ c:irua:60581 Serial 33
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Author Müller, E.; Kruse, P.; Gerthsen, D.; Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kling, R.; Waag, A.
Title Measurement of the mean inner potential of ZnO nanorods by transmission electron holography Type A1 Journal article
Year 2005 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 86 Issue 15 Pages
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 000228901600121 Publication Date 2005-04-06
Series Editor Series Title 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 5 Open Access
Notes Approved Most recent IF: 3.411; 2005 IF: 4.127
Call Number UA @ lucian @ c:irua:54917 Serial 1963
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Author Schowalter, M.; Titantah, J.T.; Lamoen, D.; Kruse, P.
Title Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures Type A1 Journal article
Year 2005 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 86 Issue Pages 112102
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 000228050700042 Publication Date 2005-03-04
Series Editor Series Title 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 15 Open Access
Notes Approved Most recent IF: 3.411; 2005 IF: 4.127
Call Number UA @ lucian @ c:irua:51764 Serial 31
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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 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
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Author Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D.
Title Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 Type A1 Journal article
Year 2004 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 121 Issue Pages 321
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000222112100035 Publication Date 2004-06-16
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 7 Open Access
Notes Approved Most recent IF: 2.965; 2004 IF: 3.105
Call Number UA @ lucian @ c:irua:47380 Serial 3830
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Author Zhang, M.-L.; March, N.H.; Peeters, A.; van Alsenoy, C.; Howard, I.; Lamoen, D.; Leys, F.
Title Loss rate of a plasticizer in a nylon matrix calculated using macroscopic reaction-diffusion kinetics Type A1 Journal article
Year 2003 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
Volume 93 Issue Pages 1525-1532
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 000180630200031 Publication Date 2003-02-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record;
Impact Factor 2.068 Times cited Open Access
Notes Approved Most recent IF: 2.068; 2003 IF: 2.171
Call Number UA @ lucian @ c:irua:41405 Serial 1844
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Author Leys, F.E.; March, N.H.; Lamoen, D.
Title Thermodynamic consistency and integral equations for the liquid structure Type A1 Journal article
Year 2002 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 117 Issue Pages 10726
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000179495000031 Publication Date 2002-12-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record;
Impact Factor 2.965 Times cited Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:41406 Serial 3634
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Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J.
Title High throughput first-principles calculations of bixbyite oxides for TCO applications Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue 33 Pages 17724-17733
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000341064800041 Publication Date 2014-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 23 Open Access
Notes ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:118263 Serial 1469
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Author Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue 6 Pages 2588-2596
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000329926700040 Publication Date 2013-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 47 Open Access
Notes Fwo; Goa; Hercules Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:114829 Serial 2525
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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
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Author Howard, I.A.; Zutterman, F.; Deroover, G.; Lamoen, D.; van Alsenoy, C.
Title Approaches to calculation of exciton interaction energies for a molecular dimer Type A1 Journal article
Year 2004 Publication Journal Of Physical Chemistry B Abbreviated Journal J Phys Chem B
Volume 108 Issue Pages 19155-19162
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000225695100015 Publication Date 2004-12-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1520-6106;1520-5207; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.177 Times cited 35 Open Access
Notes Approved Most recent IF: 3.177; 2004 IF: 3.834
Call Number UA @ lucian @ c:irua:50259 Serial 147
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Author Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C.
Title Conformational analysis of TMC114, a novel HIV-1 protease inhibitor Type A1 Journal article
Year 2008 Publication Journal of Chemical Information and Modeling Abbreviated Journal J Chem Inf Model
Volume 48 Issue 1 Pages 99-108
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000252713700009 Publication Date 2008-01-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9596;1549-960X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.76 Times cited 13 Open Access
Notes Approved Most recent IF: 3.76; 2008 IF: 3.643
Call Number UA @ lucian @ c:irua:67463 Serial 491
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Author Müller, K.; Schowalter, M.; Jansen, J.; Tsuda, K.; Titantah, J.; Lamoen, D.; Rosenauer, A.
Title Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data Type A1 Journal article
Year 2009 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 109 Issue 7 Pages 802-814
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000266787900005 Publication Date 2009-03-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 8 Open Access
Notes Fwo; G.0425.05; Esteem; Ant 200611271505 Approved Most recent IF: 2.843; 2009 IF: 2.067
Call Number UA @ lucian @ c:irua:77361 Serial 2856
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Author Rosenauer, A.; Schowalter, M.; Titantah, J.T.; Lamoen, D.
Title An emission-potential multislice approximation to simulate thermal diffuse scattering in high-resolution transmission electron microscopy Type A1 Journal article
Year 2008 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 108 Issue 12 Pages 1504-1513
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Thermal diffuse scattered electrons significantly contribute to high-resolution transmission electron microscopy images. Their intensity adds to the background and is peaked at positions of atomic columns. In this paper we suggest an approximation to simulate intensity of thermal diffuse scattered electrons in plane-wave illumination transmission electron microscopy using an emission-potential multislice algorithm which is computationally less intensive than the frozen lattice approximation or the mutual intensity approach. Intensity patterns are computed for Au and InSb for different crystal orientations. These results are compared with intensities from the frozen lattice approximation based on uncorrelated vibration of atoms as well as with the frozen phonon approximation for Au. The frozen phonon method uses a detailed phonon model based on force constants we computed by a density functional theory approach. The comparison shows that our suggested emission-potential method is in close agreement with both the frozen lattice and the frozen phonon approximations.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000260808300002 Publication Date 2008-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 25 Open Access
Notes Approved Most recent IF: 2.843; 2008 IF: 2.629
Call Number UA @ lucian @ c:irua:72919 Serial 1033
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Author Kruse, P.; Schowalter, M.; Lamoen, D.; Rosenauer, A.; Gerthsen, D.
Title Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography Type A1 Journal article
Year 2006 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 106 Issue 2 Pages 105-113
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000234535900005 Publication Date 2005-07-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 50 Open Access
Notes Approved Most recent IF: 2.843; 2006 IF: 1.706
Call Number UA @ lucian @ c:irua:56143 Serial 678
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Author Lamoen, D.; March, N.H.
Title Orientational disorder in some molecular solids in relation to the boson peak in glasses Type A1 Journal article
Year 2009 Publication Physics letters : A Abbreviated Journal Phys Lett A
Volume 373 Issue 7 Pages 799-800
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Orientational disorder in some molecular solids is discussed in relation to the emphasis placed on transverse vibrational modes in glasses as the origin of the observed boson peak in two very recent contributions in Nature Materials. In particular, facts are here presented for (i) CH4, (ii) C60 and (iii) ethanol in their solid phases for (a) specific heat and (b) neutron scattering. The results for ethanol in particular do not fit in with the interpretation of the boson peak in terms of transverse acoustic phonons in disordered systems. Glasses will therefore have to be separated into at least two classes where the physical interpretation of the boson peak is concerned.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000263515500020 Publication Date 2009-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0375-9601; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.772 Times cited 3 Open Access
Notes Bof Approved Most recent IF: 1.772; 2009 IF: 2.009
Call Number UA @ lucian @ c:irua:72917 Serial 2516
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Author Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S.
Title ALN nanoparticles XANES analysis: local atomic and electronic structure Type A1 Journal article
Year 2007 Publication Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment Abbreviated Journal Nucl Instrum Meth A
Volume 575 Issue 1/2 Pages 85-87
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Elsevier Place of Publication Amsterdam Editor
Language Wos 000247146600021 Publication Date 2007-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0168-9002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.362 Times cited 3 Open Access
Notes Approved Most recent IF: 1.362; 2007 IF: 1.114
Call Number UA @ lucian @ c:irua:64755 Serial 89
Permanent link to this record
 
 
Author Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D.
Title Quantitative determination of the crystal structure of Ni4Ti3 precipitates Type A1 Journal article
Year 2006 Publication Materials science and engineering: part A: structural materials: properties, microstructure and processing Abbreviated Journal Mat Sci Eng A-Struct
Volume 438 Issue Pages 517-520
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000242900900112 Publication Date 2006-07-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-5093; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.094 Times cited 7 Open Access
Notes Mrtn-Ct-2004-505226 Approved Most recent IF: 3.094; 2006 IF: 1.490
Call Number UA @ lucian @ c:irua:61577 Serial 2752
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Author Soldatov, A.V.; Lamoen, D.; Konstantinović, M.J.; van den Berghe, S.; Scheinost, A.C.; Verwerft, M.
Title Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis Type A1 Journal article
Year 2007 Publication Journal Of Solid State Chemistry Abbreviated Journal J Solid State Chem
Volume 180 Issue 1 Pages 54-61
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000243951900008 Publication Date 2006-09-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-4596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.299 Times cited 60 Open Access
Notes Approved Most recent IF: 2.299; 2007 IF: 2.149
Call Number UA @ lucian @ c:irua:61579 Serial 1831
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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
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Author Dadsetani, M.; Titantah, J.T.; Lamoen, D.
Title Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond Type A1 Journal article
Year 2010 Publication Diamond and related materials Abbreviated Journal Diam Relat Mater
Volume 19 Issue 1 Pages 73-77
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000274234500013 Publication Date 2009-11-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.561 Times cited 11 Open Access
Notes Goa; Esteem 026019 Approved Most recent IF: 2.561; 2010 IF: 1.825
Call Number UA @ lucian @ c:irua:79444 Serial 29
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Author Titantah, J.T.; Lamoen, D.
Title Carbon and nitrogen 1s energy levels in amorphous carbon nitride systems: XPS interpretation using first-principles Type A1 Journal article
Year 2007 Publication Diamond And Related Materials Abbreviated Journal Diam Relat Mater
Volume 16 Issue 3 Pages 581-588
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000244827100028 Publication Date 2007-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.561 Times cited 77 Open Access
Notes Approved Most recent IF: 2.561; 2007 IF: 1.788
Call Number UA @ lucian @ c:irua:63842 Serial 277
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Author Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Accurate pseudopotential description of the GW bandstructure of ZnO Type A1 Journal article
Year 2011 Publication Computer physics communications Abbreviated Journal Comput Phys Commun
Volume 182 Issue 9 Pages 2029-2031
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000292675100062 Publication Date 2011-02-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4655; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.936 Times cited 18 Open Access
Notes ; ; Approved Most recent IF: 3.936; 2011 IF: 3.268
Call Number UA @ lucian @ c:irua:90761 Serial 51
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Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
Title Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite Type A1 Journal article
Year 2009 Publication Carbon Abbreviated Journal Carbon
Volume 47 Issue 10 Pages 2501-2510
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000268429000025 Publication Date 2009-05-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 12 Open Access
Notes Fwo G.0425.05; Esteem 026019 Approved Most recent IF: 6.337; 2009 IF: 4.504
Call Number UA @ lucian @ c:irua:77973 Serial 638
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Author Titantah, J.T.; Lamoen, D.
Title sp3/sp2 characterization of carbon materials from first-principles calculations: X-ray photoelectron versus high energy electron energy-loss spectroscopy techniques Type A1 Journal article
Year 2005 Publication Carbon Abbreviated Journal Carbon
Volume 43 Issue 6 Pages 1311-1316
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000228676400022 Publication Date 2005-02-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0008-6223; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.337 Times cited 70 Open Access
Notes Approved Most recent IF: 6.337; 2005 IF: 3.419
Call Number UA @ lucian @ c:irua:51762 Serial 3558
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Author Yang, Z.; Tirry, W.; Lamoen, D.; Kulkova, S.; Schryvers, D.
Title Electron energy-loss spectroscopy and first-principles calculation studies on a Ni-Ti shape memory alloy Type A1 Journal article
Year 2008 Publication Acta materialia Abbreviated Journal Acta Mater
Volume 56 Issue 3 Pages 395-404
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000253020900011 Publication Date 2007-12-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6454; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.301 Times cited 20 Open Access
Notes Goa; Ec Rtn; Fwo Approved Most recent IF: 5.301; 2008 IF: 3.729
Call Number UA @ lucian @ c:irua:67462 Serial 931
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Author Lamoen, D.; Michel, K.H.
Title Crystal field and molecular structure of solid C60 Type A1 Journal article
Year 1993 Publication Zeitschrift für Physik : B : condensed matter Abbreviated Journal
Volume 92 Issue Pages 323-330
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos A1993MC88000005 Publication Date 2005-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0722-3277;1434-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 25 Open Access
Notes Approved PHYSICS, CONDENSED MATTER 11/54 Q1 #
Call Number UA @ lucian @ c:irua:5777 Serial 553
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