|
|
“Carbon and nitrogen 1s energy levels in amorphous carbon nitride systems: XPS interpretation using first-principles”. Titantah JT, Lamoen D, Diamond And Related Materials 16, 581 (2007). http://doi.org/10.1016/j.diamond.2006.11.048
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.561
Times cited: 77
DOI: 10.1016/j.diamond.2006.11.048
|
|
|
“Quantitative determination of the crystal structure of Ni4Ti3 precipitates”. Tirry W, Schryvers D, Jorissen K, Lamoen D, Materials science and engineering: part A: structural materials: properties, microstructure and processing 438, 517 (2006). http://doi.org/10.1016/j.msea.2006.02.063
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.094
Times cited: 7
DOI: 10.1016/j.msea.2006.02.063
|
|
|
“Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface”. Lamoen D, March NH, Physics And Chemistry Of Liquids 38, 495 (2000). http://doi.org/10.1080/00319100008030296
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.145
Times cited: 1
DOI: 10.1080/00319100008030296
|
|
|
“Some properties of a model liquid of C60 buckyballs”. Alonso JA, López MJ, March NH, Lamoen D, Physics And Chemistry Of Liquids 40, 457 (2002). http://doi.org/10.1080/00319100290010809
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.145
Times cited: 4
DOI: 10.1080/00319100290010809
|
|
|
“Relativistic virial relations for both homogeneous and spatially varying electron liquids”. Leys FE, March NH, Lamoen D, Physics And Chemistry Of Liquids 42, 423 (2004). http://doi.org/10.1080/00319100410001697873
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.145
DOI: 10.1080/00319100410001697873
|
|
|
“Electron energy-loss spectroscopy and first-principles calculation studies on a Ni-Ti shape memory alloy”. Yang Z, Tirry W, Lamoen D, Kulkova S, Schryvers D, Acta materialia 56, 395 (2008). http://doi.org/10.1016/j.actamat.2007.10.001
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.301
Times cited: 20
DOI: 10.1016/j.actamat.2007.10.001
|
|
|
“Orientational order and disorder in solid C60 : theory and diffraction experiments”. Michel KH, Lamoen D, David WIF, Acta crystallographica: section A: foundations of crystallography 51, 365 (1995). http://doi.org/10.1107/S0108767394013280
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.307
Times cited: 14
DOI: 10.1107/S0108767394013280
|
|
|
“Crystal field and molecular structure of solid C60”. Lamoen D, Michel KH, Zeitschrift für Physik : B : condensed matter 92, 323 (1993). http://doi.org/10.1007/BF01308749
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 25
DOI: 10.1007/BF01308749
|
|
|
“Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60”. Verberck B, Popov VN, Nikolaev AV, Lamoen D, The journal of chemical physics 121, 321 (2004). http://doi.org/10.1063/1.1755676
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 7
DOI: 10.1063/1.1755676
|
|
|
“Geometry and electronic structure of porphyrines and porphyrazines”. Lamoen D, Parrinello M, Chemical Physics Letters 248, 309 (1996)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.897
Times cited: 46
|
|
|
“Measurement of the mean inner potential of ZnO nanorods by transmission electron holography”. Müller E, Kruse P, Gerthsen D, Schowalter M, Rosenauer A, Lamoen D, Kling R, Microscopy of Semiconducting Materials 107SPRINGER PROCEEDINGS IN PHYSICS, 303 (2005)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT)
|
|
|
“Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease”. Nivesanond K, Peeters A, Lamoen D, van Alsenoy C, International Journal Of Quantum Chemistry 105, 292 (2005). http://doi.org/10.1002/qua.20724
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.92
Times cited: 8
DOI: 10.1002/qua.20724
|
|
|
“Ab initio computation of the mean inner Coulomb potential of technological important semiconductors”. Schowalter M, Rosenauer A, Lamoen D, Kruse P, Gerthsen D, 1007, 233 (2005)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
|
|
|
“Temperature-dependent Debye-Waller factors for semiconductors with the wurtzite-type structure”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Acta crystallographica: section A: foundations of crystallography 65, 227 (2009). http://doi.org/10.1107/S0108767309004966
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.725
Times cited: 23
DOI: 10.1107/S0108767309004966
|
|
|
“Equations of state of tantalum and plutonium in a spherical cell approximation and at extremely high pressures”. Leys FE, March NH, Lamoen D, van Doren VE, 22, 217 (2002). http://doi.org/10.1080/08957950290011482
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
DOI: 10.1080/08957950290011482
|
|
|
“Calculation of Debye-Waller temperature factors for GaAs”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Springer proceedings in physics 120, 195 (2008)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
|
|
|
“Effect of temperature on the 002 electron structure factor and its consequence for the quantification of ternary and quaternary III-V crystals”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Springer proceedings in physics 120, 189 (2008)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
|
|
|
“Molecular structure, crystal field and orientational order in solid C60”. Lamoen D, Michel KH s.l., page 183 (1994).
Keywords: H1 Book chapter; Condensed Matter Theory (CMT)
|
|
|
“First-principles study of CO and OH adsorption on in-doped ZnO surfaces”. Saniz R, Sarmadian N, Partoens B, Batuk M, Hadermann J, Marikutsa A, Rumyantseva M, Gaskov A, Lamoen D, The journal of physics and chemistry of solids 132, 172 (2019). http://doi.org/10.1016/j.jpcs.2019.04.023
Abstract: We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to
the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of
the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy
of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher
bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting
in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic
and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic
response upon adsorption of CO.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.059
Times cited: 7
DOI: 10.1016/j.jpcs.2019.04.023
|
|
|
“First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs”. Rosenauer A, Schowalter M, Glas F, Lamoen D, 107, 151 (2005)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
|
|
|
“Melting temperatures and possible precursor plastic phases of CCl4and GeI4as a function of pressure”. Matthai CC, Lamoen D, March NH, Physics and chemistry of liquids 54, 130 (2016). http://doi.org/10.1080/00319104.2015.1068666
Abstract: The motivation for the present study is to be found in the recent experiments of Fuchizaki and Hamaya on GeI4. They observed a rapid increase in the melting temperature Tm in going from atmospheric pressure to p ~ 2.6 GPa. Tm was found to be largely independent of pressure above this value. In this paper, heuristic arguments are presented to support the idea that until some critical pressure, a crystalline phase of SnI4, CCl4 and GeI4 molecular solids melts into a low density liquid. However, at this critical pressure, a phase boundary intersects Tm(p), separating a low density liquid phase from a high density liquid. The new phase boundary is between the crystal and an amorphous molecular solid with increasing polymerisation as the pressure is increased.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.145
DOI: 10.1080/00319104.2015.1068666
|
|
|
“Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography”. Kruse P, Schowalter M, Lamoen D, Rosenauer A, Gerthsen D, Ultramicroscopy 106, 105 (2006). http://doi.org/10.1016/j.ultramic.2005.06.057
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.843
Times cited: 50
DOI: 10.1016/j.ultramic.2005.06.057
|
|
|
“Conformational analysis of TMC114, a novel HIV-1 protease inhibitor”. Nivesanond K, Peeters A, Lamoen D, van Alsenoy C, Journal of Chemical Information and Modeling 48, 99 (2008). http://doi.org/10.1021/ci7001318
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.76
Times cited: 13
DOI: 10.1021/ci7001318
|
|
|
“ALN nanoparticles XANES analysis: local atomic and electronic structure”. Soldatov A, Yalovega G, Smolentsev G, Kravtsova A, Lamoen D, Balasubramanian C, Marcelli A, Cinque G, Bellucci S, Nuclear Instruments &, Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment 575, 85 (2007). http://doi.org/10.1016/j.nima.2007.01.031
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.362
Times cited: 3
DOI: 10.1016/j.nima.2007.01.031
|
|
|
“Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond”. Dadsetani M, Titantah JT, Lamoen D, Diamond and related materials 19, 73 (2010). http://doi.org/10.1016/j.diamond.2009.11.004
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.561
Times cited: 11
DOI: 10.1016/j.diamond.2009.11.004
|
|
|
“Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis”. Soldatov AV, Lamoen D, Konstantinović, MJ, van den Berghe S, Scheinost AC, Verwerft M, Journal Of Solid State Chemistry 180, 54 (2007). http://doi.org/10.1016/j.jssc.2006.08.038
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.299
Times cited: 60
DOI: 10.1016/j.jssc.2006.08.038
|
|
|
“A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO”. Saniz R, Xu Y, Matsubara M, Amini MN, Dixit H, Lamoen D, Partoens B, The journal of physics and chemistry of solids 74, 45 (2013). http://doi.org/10.1016/j.jpcs.2012.07.017
Abstract: The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.059
Times cited: 36
DOI: 10.1016/j.jpcs.2012.07.017
|
|
|
“Extended homologous series of Sn–O layered systems: A first-principles study”. Govaerts K, Partoens B, Lamoen D, Solid state communications 243, 36 (2016). http://doi.org/10.1016/j.ssc.2016.06.006
Abstract: Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 10
DOI: 10.1016/j.ssc.2016.06.006
|
|
|
“Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors”. Schowalter M, Rosenauer A, Titantah JT, Lamoen D, Acta crystallographica: section A: foundations of crystallography 65, 5 (2009). http://doi.org/10.1107/S0108767308031437
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.725
Times cited: 51
DOI: 10.1107/S0108767308031437
|
|
|
“First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs”. Rosenauer A, Schowalter M, Glas F, Lamoen D, Physical Review B 72, 1 (2005). http://doi.org/10.1103/PhysRevB.72.085326
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%.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 3.836
Times cited: 42
DOI: 10.1103/PhysRevB.72.085326
|
