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Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. url  doi
openurl 
  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 Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access  
  Notes (up) Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:85760 Serial 28  
Permanent link to this record
 
 
Author Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. doi  openurl
  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 Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.92 Times cited 8 Open Access  
  Notes (up) Approved Most recent IF: 2.92; 2005 IF: 1.192  
  Call Number UA @ lucian @ c:irua:54919 Serial 30  
Permanent link to this record
 
 
Author Schowalter, M.; Titantah, J.T.; Lamoen, D.; Kruse, P. doi  openurl
  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 (up) Approved Most recent IF: 3.411; 2005 IF: 4.127  
  Call Number UA @ lucian @ c:irua:51764 Serial 31  
Permanent link to this record
 
 
Author Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. openurl 
  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 Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes (up) Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:72915 Serial 32  
Permanent link to this record
 
 
Author Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. doi  openurl
  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 (up) Approved Most recent IF: 3.411; 2006 IF: 3.977  
  Call Number UA @ lucian @ c:irua:60581 Serial 33  
Permanent link to this record
 
 
Author Lamoen, D.; Persson, B.N.J. doi  openurl
  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 Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 91 Open Access  
  Notes (up) Approved Most recent IF: 2.965; 1998 IF: 3.147  
  Call Number UA @ lucian @ c:irua:19420 Serial 64  
Permanent link to this record
 
 
Author Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S. doi  openurl
  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 (up) 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. doi  openurl
  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 (up) 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 Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. doi  openurl
  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 (up) 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. openurl 
  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 Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes (up) 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. doi  openurl
  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 (up) 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 Nivesanond, K.; Peeters, A.; Lamoen, D.; van Alsenoy, C. doi  openurl
  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 (up) 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. doi  openurl
  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 Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.06 Times cited 2 Open Access  
  Notes (up) 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. doi  openurl
  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 (up) Approved PHYSICS, CONDENSED MATTER 11/54 Q1 #  
  Call Number UA @ lucian @ c:irua:5777 Serial 553  
Permanent link to this record
 
 
Author Lamoen, D.; Michel, K.H. doi  openurl
  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 Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.952 Times cited 39 Open Access  
  Notes (up) Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #  
  Call Number UA @ lucian @ c:irua:9361 Serial 554  
Permanent link to this record
 
 
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 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 (up) Approved Most recent IF: 3.836; 2004 IF: 3.075  
  Call Number UA @ lucian @ c:irua:45626 Serial 637  
Permanent link to this record
 
 
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 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 (up) Approved Most recent IF: 3.836; 2004 IF: 3.075  
  Call Number UA @ lucian @ c:irua:49655 Serial 676  
Permanent link to this record
 
 
Author Kruse, P.; Schowalter, M.; Lamoen, D.; Rosenauer, A.; Gerthsen, D. doi  openurl
  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 (up) Approved Most recent IF: 2.843; 2006 IF: 1.706  
  Call Number UA @ lucian @ c:irua:56143 Serial 678  
Permanent link to this record
 
 
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 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 (up) Approved Most recent IF: 3.836; 2004 IF: 3.075  
  Call Number UA @ lucian @ c:irua:47333 Serial 803  
Permanent link to this record
 
 
Author Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. doi  openurl
  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 Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 13 Open Access  
  Notes (up) Approved Most recent IF: 2.649; 2006 IF: 2.038  
  Call Number UA @ lucian @ c:irua:60468 Serial 816  
Permanent link to this record
 
 
Author Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. openurl 
  Title Effect of temperature on the 002 electron structure factor and its consequence for the quantification of ternary and quaternary III-V crystals Type A1 Journal article
  Year 2008 Publication Springer proceedings in physics Abbreviated Journal  
  Volume 120 Issue Pages 189-194  
  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 Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes (up) Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:73965 Serial 839  
Permanent link to this record
 
 
Author Titantah, J.T.; Lamoen, D. doi  openurl
  Title The effect of temperature on the structural, electronic and optical properties of sp3-rich amorphous carbon Type A1 Journal article
  Year 2008 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 20 Issue 3 Pages 035216,1-6  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of similar to 80% sp(3)-bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of the sp(3) fraction is evidenced above a temperature of about 600 degrees C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp(2)-bonded C sites arrange themselves so as to enhance the conjugation of the p electrons. The Tauc optical band gap deduced from the calculated dielectric function shows major changes beyond this temperature in accordance with experimental results. Energy-loss near-edge structure and band gap calculations additionally reveal a massive destabilization of the of sp(3) bonding phase in favour of sp(2) bonding at a temperature of about 1300 degrees C which agrees very well with the reported value of 1100 degrees C.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000252922900026 Publication Date 2007-12-28  
  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 11 Open Access  
  Notes (up) Approved Most recent IF: 2.649; 2008 IF: 1.900  
  Call Number UA @ lucian @ c:irua:67461 Serial 840  
Permanent link to this record
 
 
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 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 (up) Approved PHYSICS, CONDENSED MATTER 16/67 Q1 #  
  Call Number UA @ lucian @ c:irua:15820 Serial 1018  
Permanent link to this record
 
 
Author Rosenauer, A.; Schowalter, M.; Titantah, J.T.; Lamoen, D. doi  openurl
  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 (up) Approved Most recent IF: 2.843; 2008 IF: 2.629  
  Call Number UA @ lucian @ c:irua:72919 Serial 1033  
Permanent link to this record
 
 
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 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 (up) Approved Most recent IF: 3.836; 2005 IF: 3.185  
  Call Number UA @ lucian @ c:irua:56050 Serial 1041  
Permanent link to this record
 
 
Author Leys, F.E.; March, N.H.; Lamoen, D.; van Doren, V.E. doi  openurl
  Title Equations of state of tantalum and plutonium in a spherical cell approximation and at extremely high pressures Type A1 Journal article
  Year 2002 Publication Abbreviated Journal  
  Volume 22 Issue Pages 217  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes (up) Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:41408 Serial 1077  
Permanent link to this record
 
 
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 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 (up) Approved Most recent IF: 3.836; 2005 IF: 3.185  
  Call Number UA @ lucian @ c:irua:54918 Serial 1201  
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Author Rosenauer, A.; Schowalter, M.; Glas, F.; Lamoen, D. openurl 
  Title First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs Type A1 Journal article
  Year 2005 Publication Abbreviated Journal  
  Volume 107 Issue Pages 151-154  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Berlin Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0930-8989 ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes (up) Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:72916 Serial 1202  
Permanent link to this record
 
 
Author Schowalter, M.; Lamoen, D.; Kruse, P.; Gerthsen, D.; Rosenauer, A. doi  openurl
  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 (up) Approved Most recent IF: 3.411; 2004 IF: 4.308  
  Call Number UA @ lucian @ c:irua:49657 Serial 1203  
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Author Titantah, J.T.; Lamoen, D. doi  openurl
  Title First-principles characterization of amorphous carbon nitride systems: structural and electronic properties Type A1 Journal article
  Year 2006 Publication Physica status solidi: A: applied research Abbreviated Journal Phys Status Solidi A  
  Volume 203 Issue 12 Pages 3191-3197  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Berlin Editor  
  Language Wos 000240967400032 Publication Date 2006-09-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1862-6300;1862-6319; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.775 Times cited 3 Open Access  
  Notes (up) Approved Most recent IF: 1.775; 2006 IF: NA  
  Call Number UA @ lucian @ c:irua:61003 Serial 1205  
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