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Author Lamoen, D.; March, N.H. doi  openurl
  Title Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface Type A1 Journal article
  Year 2000 Publication Physics And Chemistry Of Liquids Abbreviated Journal Phys Chem Liq  
  Volume 38 Issue Pages 495-504  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) London Editor  
  Language Wos 000087986300011 Publication Date 2007-07-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.145 Times cited 1 Open Access  
  Notes Approved Most recent IF: 1.145; 2000 IF: 0.267  
  Call Number UA @ lucian @ c:irua:27831 Serial 1362  
Permanent link to this record
 

 
Author Soldatov, A.V.; Lamoen, D.; Konstantinović, M.J.; van den Berghe, S.; Scheinost, A.C.; Verwerft, M. doi  openurl
  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 (down) 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 Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title Perovskite transparent conducting oxides : an ab initio study Type A1 Journal article
  Year 2013 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 25 Issue 41 Pages 415503  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) London Editor  
  Language Wos 000324920400011 Publication Date 2013-09-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 17 Open Access  
  Notes FWO;Hercules Approved Most recent IF: 2.649; 2013 IF: 2.223  
  Call Number UA @ lucian @ c:irua:110495 Serial 2574  
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Author Dixit, H.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions Type A1 Journal article
  Year 2013 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 25 Issue 3 Pages 035501-35505  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) London Editor  
  Language Wos 000313100500010 Publication Date 2012-12-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 7 Open Access  
  Notes Fwo Approved Most recent IF: 2.649; 2013 IF: 2.223  
  Call Number UA @ lucian @ c:irua:105296 Serial 2801  
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Author Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  Title The quasiparticle band structure of zincblende and rocksalt ZnO Type A1 Journal article
  Year 2010 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 22 Issue 12 Pages 125505,1-125505,7  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) London Editor  
  Language Wos 000275496600010 Publication Date 2010-03-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 53 Open Access  
  Notes Iwt; Fwo; Bof-Nio Approved Most recent IF: 2.649; 2010 IF: 2.332  
  Call Number UA @ lucian @ c:irua:81531 Serial 2802  
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Author Leys, F.E.; March, N.H.; Lamoen, D. doi  openurl
  Title Relativistic virial relations for both homogeneous and spatially varying electron liquids Type A1 Journal article
  Year 2004 Publication Physics And Chemistry Of Liquids Abbreviated Journal Phys Chem Liq  
  Volume 42 Issue Pages 423-431  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) London Editor  
  Language Wos 000222750800010 Publication Date 2004-07-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record;  
  Impact Factor 1.145 Times cited Open Access  
  Notes Approved Most recent IF: 1.145; 2004 IF: 0.478  
  Call Number UA @ lucian @ c:irua:47379 Serial 2862  
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Author Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D. doi  openurl
  Title Some properties of a model liquid of C60 buckyballs Type A1 Journal article
  Year 2002 Publication Physics And Chemistry Of Liquids Abbreviated Journal Phys Chem Liq  
  Volume 40 Issue Pages 457  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) London Editor  
  Language Wos 000178012900008 Publication Date 2004-04-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.145 Times cited 4 Open Access  
  Notes Approved Most recent IF: 1.145; 2002 IF: 0.533  
  Call Number UA @ lucian @ c:irua:41407 Serial 3055  
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Author Matthai, C.C.; March, N.H.; Lamoen, D. pdf  doi
openurl 
  Title Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge Type A1 Journal article
  Year 2009 Publication Physics and chemistry of liquids Abbreviated Journal Phys Chem Liq  
  Volume 47 Issue 6 Pages 607-613  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) London Editor  
  Language Wos 000273047400003 Publication Date 2009-11-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.145 Times cited 1 Open Access  
  Notes BoF Approved Most recent IF: 1.145; 2009 IF: 0.580  
  Call Number UA @ lucian @ c:irua:80653 Serial 3376  
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Author Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D. pdf  doi
openurl 
  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 (down) 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 Titantah, J.T.; Jorissen, K.; Lamoen, D. doi  openurl
  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 (down) 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 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. doi  openurl
  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 (down) 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 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 Potapov, P.L.; Jorissen, K.; Schryvers, D.; Lamoen, D. doi  openurl
  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 (down) 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 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 Lamoen, D.; Ballone, P.; Parrinello, M. openurl 
  Title Electronic structure, screening and charging effects at a metal/organic tunneling junction: a first principles study Type A1 Journal article
  Year 1996 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 54 Issue Pages 5097  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos A1996VE48800102 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121; 0163-1829 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.736 Times cited 33 Open Access  
  Notes Approved PHYSICS, CONDENSED MATTER 16/67 Q1 #  
  Call Number UA @ lucian @ c:irua:15820 Serial 1018  
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Author Titantah, J.T.; Lamoen, D. doi  openurl
  Title Energy-loss near-edge structure changes with bond length in carbon systems Type A1 Journal article
  Year 2005 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 72 Issue 19 Pages 193104,1-4  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos 000233603700004 Publication Date 2005-11-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 24 Open Access  
  Notes Approved Most recent IF: 3.836; 2005 IF: 3.185  
  Call Number UA @ lucian @ c:irua:56050 Serial 1041  
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Author Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. doi  openurl
  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 (down) Lancaster, Pa Editor  
  Language Wos 000231564600106 Publication Date 2005-08-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 42 Open Access  
  Notes Approved Most recent IF: 3.836; 2005 IF: 3.185  
  Call Number UA @ lucian @ c:irua:54918 Serial 1201  
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Author Leys, F.E.; March, N.H.; Lamoen, D. doi  openurl
  Title High pressure limiting forms of the zero-temperature equations of state of Ta and Pu from relativistic Thomas-Fermi theory Type A1 Journal article
  Year 2003 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 67 Issue Pages 064109  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos 000181501100021 Publication Date 2003-03-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 1 Open Access  
  Notes Approved Most recent IF: 3.836; 2003 IF: NA  
  Call Number UA @ lucian @ c:irua:45628 Serial 1439  
Permanent link to this record
 

 
Author Lamoen, D.; Michel, K.H. pdf  doi
openurl 
  Title Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60 Type A1 Journal article
  Year 1993 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 48 Issue 2 Pages 807-813  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos A1993LM88500014 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.736 Times cited 32 Open Access  
  Notes Approved PHYSICS, CONDENSED MATTER 16/67 Q1 #  
  Call Number UA @ lucian @ c:irua:5779 Serial 2035  
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Author Leys, F.E.; March, N.H.; Angilella, G.G.N.; Lamoen, D. doi  openurl
  Title Self consistent nonlocal linear-response theory of a relativistic electron gas Type A1 Journal article
  Year 2003 Publication Physical Review B Abbreviated Journal Phys Rev B  
  Volume 67 Issue Pages 113105  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos 000182035100005 Publication Date 2003-04-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record;  
  Impact Factor 3.836 Times cited Open Access  
  Notes Approved Most recent IF: 3.836; 2003 IF: NA  
  Call Number UA @ lucian @ c:irua:45627 Serial 2973  
Permanent link to this record
 

 
Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. url  doi
openurl 
  Title Size effects and strain state of Ga1-xInxAs/GaAs multiple quantum wells: Monte Carlo study Type A1 Journal article
  Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 78 Issue 16 Pages 165326,1-165326,7  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The effect of the size of the GaAs barrier and the Ga1−xInxAs well on the structural properties of a Ga1−xInxAs/GaAs multiple quantum well structure is investigated using the Metropolis Monte Carlo approach based on a well-parametrized Tersoff potential. It is found that within the well the Ga-As and In-As bond lengths undergo contractions whose magnitude increases with increasing In content in sharp contrast with bond-length variations in the bulk Ga1−xInxAs systems. For fixed barrier size and In content, the contraction of the bonds is also found to increase with increasing size of the well. Using the local atomic structure of the heterostructures, a more local analysis of the strain state of the systems is given and comparison with the prediction of macroscopic continuum elasticity theory shows deviations from the latter.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos 000260574500084 Publication Date 2008-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 5 Open Access  
  Notes Approved Most recent IF: 3.836; 2008 IF: 3.322  
  Call Number UA @ lucian @ c:irua:72920 Serial 3036  
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Author Titantah, J.T.; Lamoen, D. doi  openurl
  Title Technique for the sp2/sp3 characterization of carbon materials: ab initio calculation of near-edge structure in electron energy-loss spectra 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  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos 000223716600040 Publication Date 2004-08-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 41 Open Access  
  Notes Approved Most recent IF: 3.836; 2004 IF: 3.075  
  Call Number UA @ lucian @ c:irua:47374 Serial 3471  
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Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. doi  openurl
  Title Temperature effect on the 002 structure factor of ternary Ga1-xInxAs crystals Type A1 Journal article
  Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 76 Issue 7 Pages 073303,1-4  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Lancaster, Pa Editor  
  Language Wos 000249155300011 Publication Date 2007-08-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 3 Open Access  
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172  
  Call Number UA @ lucian @ c:irua:66116 Serial 3499  
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Author Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. doi  openurl
  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 (down) 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 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 Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D. doi  openurl
  Title Electron-diffraction structure refinement of Ni4Ti3 precipitates in Ni52Ti48 Type A1 Journal article
  Year 2006 Publication Acta crystallographica: section B: structural science Abbreviated Journal Acta Crystallogr B  
  Volume 62 Issue 6 Pages 966-971  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Copenhagen Editor  
  Language Wos 000241992300003 Publication Date 2006-11-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0108-7681; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 30 Open Access  
  Notes Fwo Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:61578 Serial 923  
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Author Michel, K.H.; Lamoen, D.; David, W.I.F. doi  openurl
  Title Orientational order and disorder in solid C60 : theory and diffraction experiments Type A1 Journal article
  Year 1995 Publication Acta crystallographica: section A: foundations of crystallography Abbreviated Journal Acta Crystallogr A  
  Volume 51 Issue 3 Pages 365-374  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Copenhagen Editor  
  Language Wos A1995RB59400018 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0108-7673; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.307 Times cited 14 Open Access  
  Notes Approved CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 #  
  Call Number UA @ lucian @ c:irua:12189 Serial 2518  
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Author Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D. doi  openurl
  Title Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure Type A1 Journal article
  Year 2009 Publication Acta crystallographica: section A: foundations of crystallography Abbreviated Journal Acta Crystallogr A  
  Volume 65 Issue Pages 227-231  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract We computed Debye-Waller factors in the temperature range from 0.1 to 1000 K for AlN, GaN, InN, ZnO and CdO with the wurtzite-type structure. The Debye-Waller factors were derived from phonon densities of states obtained from Hellmann-Feynman forces computed within the density-functional-theory formalism. The temperature dependences of the Debye-Waller factors were fitted and fit parameters are given.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Copenhagen Editor  
  Language Wos 000264927100006 Publication Date 2009-03-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0108-7673; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.725 Times cited 23 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:74565 Serial 3497  
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Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. pdf  doi
openurl 
  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 (down) 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 Turner, S.; Lu, Y.-G.; Janssens, S.D.; da Pieve, F.; Lamoen, D.; Verbeeck, J.; Haenen, K.; Wagner, P.; Van Tendeloo, G. pdf  url
doi  openurl
  Title Local boron environment in B-doped nanocrystalline diamond films Type A1 Journal article
  Year 2012 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 4 Issue 19 Pages 5960-5964  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Thin films of heavily B-doped nanocrystalline diamond (B:NCD) have been investigated by a combination of high resolution annular dark field scanning transmission electron microscopy and spatially resolved electron energy-loss spectroscopy performed on a state-of-the-art aberration corrected instrument to determine the B concentration, distribution and the local B environment. Concentrations of [similar]1 to 3 at.% of boron are found to be embedded within individual grains. Even though most NCD grains are surrounded by a thin amorphous shell, elemental mapping of the B and C signal shows no preferential embedding of B in these amorphous shells or in grain boundaries between the NCD grains, in contrast with earlier work on more macroscopic superconducting polycrystalline B-doped diamond films. Detailed inspection of the fine structure of the boron K-edge and comparison with density functional theory calculated fine structure energy-loss near-edge structure signatures confirms that the B atoms present in the diamond grains are substitutional atoms embedded tetrahedrally into the diamond lattice.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Cambridge Editor  
  Language Wos 000308705900026 Publication Date 2012-08-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364;2040-3372; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 39 Open Access  
  Notes FWO G056810N; GOA XANES meets ELNES; 246791 COUNTATOMS; Hercules; 262348 ESMI; Methusalem Nano Approved Most recent IF: 7.367; 2012 IF: 6.233  
  Call Number UA @ lucian @ c:irua:101227UA @ admin @ c:irua:101227 Serial 1825  
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Author Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. pdf  url
doi  openurl
  Title Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 16 Issue 40 Pages 22299-22308  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Cambridge Editor  
  Language Wos 000343072800042 Publication Date 2014-09-05  
  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 43 Open Access  
  Notes ; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; Approved Most recent IF: 4.123; 2014 IF: 4.493  
  Call Number UA @ lucian @ c:irua:120465 Serial 2284  
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Author Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. pdf  doi
openurl 
  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 (down) 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.; Saniz, R.; Lamoen, D.; Partoens, B. pdf  url
doi  openurl
  Title The role of the VZn-NO-H complex in the p-type conductivity in ZnO Type A1 Journal article
  Year 2015 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 17 Issue 17 Pages 5485-5489  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication (down) Cambridge Editor  
  Language Wos 000349616400080 Publication Date 2015-01-20  
  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 20 Open Access  
  Notes FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules Approved Most recent IF: 4.123; 2015 IF: 4.493  
  Call Number c:irua:123218 Serial 3592  
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