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Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.
Title Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells Type A1 Journal article
Year 2010 Publication Journal of physics : conference series Abbreviated Journal
Volume 209 Issue 1 Pages 012040,1-012040,6
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000283739100040 Publication Date 2010-02-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6596; ISBN (up) 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:85760 Serial 28
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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 (up) 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 Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C.
Title Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease Type A1 Journal article
Year 2005 Publication International Journal Of Quantum Chemistry Abbreviated Journal Int J Quantum Chem
Volume 105 Issue 3 Pages 292-299
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 000232232300009 Publication Date 2005-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-7608;1097-461X; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.92 Times cited 8 Open Access
Notes Approved Most recent IF: 2.92; 2005 IF: 1.192
Call Number UA @ lucian @ c:irua:54919 Serial 30
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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 (up) 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.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D.
Title Ab initio computation of the mean inner Coulomb potential of technological important semiconductors Type A1 Journal article
Year 2005 Publication Abbreviated Journal
Volume 1007 Issue Pages 233-236
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 Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0930-8989 ISBN (up) 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:72915 Serial 32
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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 (up) 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 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 (up) 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
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Author Turner, S.; Shenderova, O.; da Pieve, F.; Lu, Y.-G.; Yücelen, E.; Verbeeck, J.; Lamoen, D.; Van Tendeloo, G.
Title Aberration-corrected microscopy and spectroscopy analysis of pristine, nitrogen containing detonation nanodiamond Type A1 Journal article
Year 2013 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A
Volume 210 Issue 10 Pages 1976-1984
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Aberration-corrected transmission electron microscopy, electron energy-loss spectroscopy, and density functional theory (DFT) calculations are used to solve several key questions about the surface structure, the particle morphology, and the distribution and nature of nitrogen impurities in detonation nanodiamond (DND) cleaned by a recently developed ozone treatment. All microscopy and spectroscopy measurements are performed at a lowered acceleration voltage (80/120kV), allowing prolonged and detailed experiments to be carried out while minimizing the risk of knock-on damage or surface graphitization of the nanodiamond. High-resolution TEM (HRTEM) demonstrates the stability of even the smallest nanodiamonds under electron illumination at low voltage and is used to image the surface structure of pristine DND. High resolution electron energy-loss spectroscopy (EELS) measurements on the fine structure of the carbon K-edge of nanodiamond demonstrate that the typical * pre-peak in fact consists of three sub-peaks that arise from the presence of, amongst others, minimal fullerene-like reconstructions at the nanoparticle surfaces and deviations from perfect sp(3) coordination at defects in the nanodiamonds. Spatially resolved EELS experiments evidence the presence of nitrogen within the core of DND particles. The nitrogen is present throughout the whole diamond core, and can be enriched at defect regions. By comparing the fine structure of the experimental nitrogen K-edge with calculated energy-loss near-edge structure (ELNES) spectra from DFT, the embedded nitrogen is most likely related to small amounts of single substitutional and/or A-center nitrogen, combined with larger nitrogen clusters.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000329299700025 Publication Date 2013-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6300; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.775 Times cited 37 Open Access
Notes 262348 ESMI; 246791 COUNTATOMS; FWO; Hercules; GOA XANES meets ELNES Approved Most recent IF: 1.775; 2013 IF: 1.525
Call Number UA @ lucian @ c:irua:110821UA @ admin @ c:irua:110821 Serial 41
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Author Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B.
Title Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator Type P1 Proceeding
Year 2014 Publication Journal of physics : conference series Abbreviated Journal
Volume 505 Issue Pages 012002
Keywords P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000338216500002 Publication Date 2014-04-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588;1742-6596; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 2 Open Access
Notes ; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:118264 Serial 46
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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 (up) 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 Lamoen, D.; Persson, B.N.J.
Title Adsorption of potassium and oxygen on graphite: a theoretical study Type A1 Journal article
Year 1998 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 108 Issue Pages 3332-3341
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 000074379600032 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 91 Open Access
Notes Approved Most recent IF: 2.965; 1998 IF: 3.147
Call Number UA @ lucian @ c:irua:19420 Serial 64
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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 (up) 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 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 (up) 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
Permanent link to this record
 
 
Author Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue 16 Pages 165207
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000310131300008 Publication Date 2012-10-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 7 Open Access
Notes Iwt; Fwo; Bof-Noi Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:101780 Serial 202
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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 (up) 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
Permanent link to this record
 
 
Author Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D.
Title Calculation of Debye-Waller temperature factors for GaAs Type A1 Journal article
Year 2008 Publication Springer proceedings in physics Abbreviated Journal
Volume 120 Issue Pages 195-198
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0930-8989 ISBN (up) 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:73966 Serial 266
Permanent link to this record
 
 
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 (up) 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
Permanent link to this record
 
 
Author da Pieve, F.; Hogan, C.; Lamoen, D.; Verbeeck, J.; Vanmeert, F.; Radepont, M.; Cotte, M.; Janssens, K.; Gonze, X.; Van Tendeloo, G.
Title Casting light on the darkening of colors in historical paintings Type A1 Journal article
Year 2013 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 111 Issue 20 Pages 208302-208305
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The degradation of colors in historical paintings affects our cultural heritage in both museums and archeological sites. Despite intensive experimental studies, the origin of darkening of one of the most ancient pigments known to humankind, vermilion (α-HgS), remains unexplained. Here, by combining many-body theoretical spectroscopy and high-resolution microscopic x-ray diffraction, we clarify the composition of the damaged paint work and demonstrate possible physicochemical processes, induced by illumination and exposure to humidity and air, that cause photoactivation of the original pigment and the degradation of the secondary minerals. The results suggest a new path for the darkening process which was never considered by previous studies and prompt a critical examination of their findings.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000327244500003 Publication Date 2013-11-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 30 Open Access
Notes Vortex; ERC FP7; COUNTATOMS; ECASJO_; Approved Most recent IF: 8.462; 2013 IF: 7.728
Call Number UA @ lucian @ c:irua:111396UA @ admin @ c:irua:111396 Serial 287
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Author Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D.
Title Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors Type A1 Journal article
Year 2009 Publication Acta crystallographica: section A: foundations of crystallography Abbreviated Journal Acta Crystallogr A
Volume 65 Issue 1 Pages 5-17
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes.
Address
Corporate Author Thesis
Publisher Place of Publication Copenhagen Editor
Language Wos 000261799500002 Publication Date 2008-11-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0108-7673; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.725 Times cited 51 Open Access
Notes Fwo G.0425.05; Esteem 026019 Approved Most recent IF: 5.725; 2009 IF: 49.926
Call Number UA @ lucian @ c:irua:72918 Serial 453
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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 (up) 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
Permanent link to this record
 
 
Author Lamoen, D.; Michel, K.H.
Title Coupling of orientational and translational modes in solid C60 and C70 Type A1 Journal article
Year 1999 Publication Phase transitions Abbreviated Journal Phase Transit
Volume 67 Issue Pages 789
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000079806300017 Publication Date 2007-07-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0141-1594;1029-0338; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.06 Times cited 2 Open Access
Notes Approved Most recent IF: 1.06; 1999 IF: 0.622
Call Number UA @ lucian @ c:irua:27830 Serial 537
Permanent link to this record
 
 
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 (up) 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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Author Lamoen, D.; Michel, K.H.
Title Crystal field, orientational order, and lattice contraction in solid C60 Type A1 Journal article
Year 1994 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 101 Issue Pages 1435-1443
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1994NW97900058 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.952 Times cited 39 Open Access
Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #
Call Number UA @ lucian @ c:irua:9361 Serial 554
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Author Titantah, J.T.; Jorissen, K.; Lamoen, D.
Title Density functional theory calculations of energy-loss carbon near-edge spectra of small diameter armchair and zigzag nanotubes: core-hole, curvature, and momentum-transfer orientation effects Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 69 Issue Pages 125406,1-11
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000221259000113 Publication Date 2004-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 28 Open Access
Notes Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:45626 Serial 637
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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 (up) 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 Determination of the electron effective band mass in amorphous carbon from density-functional theory calculations Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 70 Issue Pages 033101,1-4
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000222996700001 Publication Date 2004-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 24 Open Access
Notes Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:49655 Serial 676
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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 (up) 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 Govaerts, K.; Park, K.; De Beule, C.; Partoens, B.; Lamoen, D.
Title Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study Type A1 Journal article
Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 90 Issue 15 Pages 155124
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000343773200001 Publication Date 2014-10-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 30 Open Access
Notes ; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ; Approved Most recent IF: 3.836; 2014 IF: 3.736
Call Number UA @ lucian @ c:irua:119527 Serial 800
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Author Potapov, P.L.; Jorissen, K.; Schryvers, D.; Lamoen, D.
Title Effect of charge transfer on EELS integrated cross sections in Mn and Ti oxides Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 70 Issue Pages 045106,1-10
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000223053300016 Publication Date 2004-07-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 28 Open Access
Notes Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:47333 Serial 803
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Author Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A.
Title The effect of hydrogen on the electronic and bonding properties of amorphous carbon Type A1 Journal article
Year 2006 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 18 Issue 48 Pages 10803-10815
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000242650600008 Publication Date 2006-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN (up) Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 13 Open Access
Notes Approved Most recent IF: 2.649; 2006 IF: 2.038
Call Number UA @ lucian @ c:irua:60468 Serial 816
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