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“A 2a2b3c superstructure in hexagonal NiS1-x: a study by means of electron diffraction and HREM”. Lioutas CB, Manolikas C, Van Tendeloo G, van Landuyt J, Journal of crystal growth 126, 457 (1993)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.698
Times cited: 4
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“2D ZnO mesoporous single-crystal nanosheets with exposed {0001} polar facets for the depollution of cationic dye molecules by highly selective adsorption and photocatalytic decomposition”. Liu J, Hu Z-Y, Peng Y, Huang H-W, Li Y, Wu M, Ke X-X, Van Tendeloo G, Su B-L, Applied catalysis : B : environmental 181, 138 (2016). http://doi.org/10.1016/j.apcatb.2015.07.054
Abstract: Two dimensional (2D) ZnO nanosheets are ideal system for dimensionally confined transport phenomenon investigation owing to specific surface atomic configuration. Therefore, 2D ZnO porous nanosheets with single-crystal nature and {0001} polar facets, likely display some specific physicochemical properties. In this work, for the first time, 2D ZnO mesoporous single-crystal nanosheets (ZnO-MSN) with {0001} polar facets have been designed and prepared via an intriguing colloidal templating approach through controlling the infiltration speed for the suspension of EG-capped ZnO nanoparticles and polymer colloids. The EG-capped ZnO nanoparticles are very helpful for single-crystal nanosheet formation, while the polymer colloids play dual roles on the mesoporosity generation and {0001} polar facets formation within the mesopores. Such special 2D structure not only accelerates the hole-electron separation and the electron transportation owing to the single-crystal nature, but also enhances the selective adsorption of organic molecules owing to the porous structure and the exposed {0001} polar facets with more O-termination (000-1) surfaces: the 2D ZnO-MSN shows highly selective adsorption and significantly higher photodegradation for positively charged rhodamine B than those for negatively charged methyl orange and neutral phenol, comparing with ZnO nanoparticles (ZnO-NP) and ZnO commercial nanoparticles (ZnO-CNP) with high surface areas. This work may shed some light on better understanding the synthesis of 2D porous single-crystal nanosheet with exposed polar surfaces and photocatalytic mechanism of nanostructured semiconductors in a mixed organic molecules system.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.446
Times cited: 60
DOI: 10.1016/j.apcatb.2015.07.054
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“3Y-TZP ceramics with improved hydrothermal degradation resistance and fracture toughness”. Zhang F, Vanmeensel K, Inokoshi M, Batuk M, Hadermann J, Van Meerbeek B, Naert I, Vleugels J, Journal of the European Ceramic Society 34, 2453 (2014). http://doi.org/10.1016/j.jeurceramsoc.2014.02.026
Abstract: Different factors such as the way of incorporating the Y2O3 stabilizer, alumina addition and sintering temperature were assessed with the goal to improve the low temperature degradation (LTD) resistance of 3Y-TZP without compromising on the mechanical properties. The degradation of hydrothermally treated specimens was studied by X-ray diffraction, micro-Raman spectroscopy and scanning electron microscopy. Decreasing the sintering temperature decreased the LTD susceptibility of 3Y-TZPs but did not allow to obtain a LTD resistant 3Y-TZP with optimized mechanical properties. Alumina addition along with the use of Y2O3 stabilizer coated starting powder allowed to combine both an excellent toughness and LTD resistance, as compared to alumina-free and stabilizer co-precipitated powder based equivalents. Transmission electron microscopy revealed that the improved LTD resistance could be attributed to the segregation of Al3+ at the grain boundary and the heterogeneously distributed Y3+ stabilizer.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.411
Times cited: 48
DOI: 10.1016/j.jeurceramsoc.2014.02.026
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“3D imaging of nanomaterials by discrete tomography”. Batenburg KJ, Bals S, Sijbers J, Kübel C, Midgley PA, Hernandez JC, Kaiser U, Encina ER, Coronado EA, Van Tendeloo G, Ultramicroscopy 109, 730 (2009). http://doi.org/10.1016/j.ultramic.2009.01.009
Abstract: The field of discrete tomography focuses on the reconstruction of samples that consist of only a few different materials. Ideally, a three-dimensional (3D) reconstruction of such a sample should contain only one grey level for each of the compositions in the sample. By exploiting this property in the reconstruction algorithm, either the quality of the reconstruction can be improved significantly, or the number of required projection images can be reduced. The discrete reconstruction typically contains fewer artifacts and does not have to be segmented, as it already contains one grey level for each composition. Recently, a new algorithm, called discrete algebraic reconstruction technique (DART), has been proposed that can be used effectively on experimental electron tomography datasets. In this paper, we propose discrete tomography as a general reconstruction method for electron tomography in materials science. We describe the basic principles of DART and show that it can be applied successfully to three different types of samples, consisting of embedded ErSi2 nanocrystals, a carbon nanotube grown from a catalyst particle and a single gold nanoparticle, respectively.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 220
DOI: 10.1016/j.ultramic.2009.01.009
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“The (3 + 2)D structure of oxygen deficient LaSrCuO3.52”. Hadermann J, Pérez O, Créon N, Michel C, Hervieu M, Journal of materials chemistry 17, 2344 (2007). http://doi.org/10.1039/b701449j
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 7
DOI: 10.1039/b701449j
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“3D FIB/SEM study of Ni4Ti3 precipitates in Ni-Ti alloys with different thermal-mechanical histories”. Cao S, Nishida M, Somsen C, Eggeler G, Schryvers D, , 02004 (2009). http://doi.org/10.1051/esomat/200902004
Abstract: The three-dimensional size, morphology and distribution of Ni4Ti3 precipitates growing in binary Ni-rich Ni-Ti alloys have been investigated via a slice view procedure in a Dual-Beam FIB/SEM system, in order to better stress-free Ni50.8Ti49.2 alloy with all four variants of precipitates and a compressed Ni51Ti49 alloy with aligned precipitates in one family were studied. The Ni4Ti3 precipitates reach a volume fraction of 9.6% in the reconstructed region of the stress-free alloy and 4.3% in the compressed one. In both cases, the mean volume, specific surface area, sphericity and aspect ratio of the precipitates are calculated and the Pair Distribution Functions of the precipitates are obtained. It is shown that most precipitates in the stress-free sample grow larger and have a more lenticular shape, while those in the compressed sample are more cylindrical. Deviations from these ideal shapes reveal internal steps in the stress-free sample and lamellae formation in the compressed one.
Keywords: P1 Proceeding; Electron microscopy for materials research (EMAT)
Times cited: 1
DOI: 10.1051/esomat/200902004
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“3D reconstruction of a Ni51Ti49 alloy with precipitates by FIB-SEM alice-and-view”. Cao S, Tirry W, Schryvers D, Materia Japan 46, 803 (2007)
Keywords: A3 Journal article; Electron microscopy for materials research (EMAT)
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“3D reconstruction of Ni4Ti3 precipitates in a Ni51Ti49 alloy in a FIB/SEM dual-beam system”. Cao S, Tirry W, van den Broek W, Schryvers D, Materials science forum 583, 277 (2008). http://doi.org/10.4028/www.scientific.net/MSF.583.277
Abstract: Ni4Ti3 precipitates play an important role in the shape memory and superelastic behaviour of thermo-mechanically treated Ni-Ti material. The 3D morphology and distribution of such precipitates with lenticular shape and rhombohedral atomic structure in the austenitic B2 matrix of a binary Ni-rich Ni-Ti alloy has been elucidated via a slice view procedure in a Dual-Beam FIB/SEM system. With the sequence of cross-section SE images obtained from the SEM, a 3D reconstruction has been achieved after proper alignment and image processing, from which both qualitative and quantitative analysis can be performed. Careful imaging is needed to ensure that all variants of the precipitates are observed with equal probability, regardless sample orientation. Moreover, due to the weak contrast of the precipitates, proper imaging conditions need to be selected to allow for semi-automated image treatment. Finally, a volume ratio of 10.2% for the Ni4Ti3 precipitates could be calculated, summed over all variants, which yields a net composition of Ni50.36Ti49.64 for the matrix, leading to an increase of 113 degrees for the martensitic start temperature Ms. Also, the expected relative orientation of the different variants of the precipitates could be confirmed. In the near future, other quantitative measures on the distribution of the precipitates can be expected.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
DOI: 10.4028/www.scientific.net/MSF.583.277
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“3D strain fields surrounding Ni4Ti3: direct measurement and correlation with the R-phase”. Tirry W, Schryvers D, , 02032 (2009). http://doi.org/10.1051/esomat/200902032
Abstract: Strain fields introduced by coherent Ni4Ti3 precipitates in austenitic Ni-Ti are believed to be a possible origin of why the R-phase transformation is introduced as an extra step before transforming to the B19'. The presence of this strain field was already confirmed in the past by conventional transmission electron microscopy (TEM) techniques and measured quantitatively by high resolution TEM (HRTEM). This time the geometrical phase method is applied on HRTEM micrographs to measure the full 3D strain tensor of the strain fields. Since each atomic resolution micrograph only results in a 2D measurement of the strain, observations in two different zone orientations are combined to retrieve the 3 x 3 strain tensor. In this work observations in a [1-1 1](B2) and [1 0-1](B2) zone orientation are used and this in case of precipitates with a diameter of around 50nm. In a next step the measured strain tensor is compared to the calculated eigenstrain of the R-phase in reference to the B2 matrix. This comparison shows that the introduced strain is very similar to the eigenstrain of one R-phase variant. Since for both structures, Ni4Ti3 and R-phase, four orientation variants are possible, each variant of the R-phase is thus able to accommodate the strain field of one of the Ni4Ti3 variants.
Keywords: P1 Proceeding; Electron microscopy for materials research (EMAT)
DOI: 10.1051/esomat/200902032
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“30-band k\cdot p model of electron and hole states in silicon quantum wells”. Čukarić, NA, Tadić, MZ, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 88, 205306 (2013). http://doi.org/10.1103/PhysRevB.88.205306
Abstract: We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k . p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon on the quantum-well sub-bands is explored. Numerous spurious solutions in the conduction-band and valence-band energy spectra are found and are identified to be of two types: (1) spurious states which have large contributions of the bulk solutions with large wave vectors (the high-k spurious solutions) and (2) states which originate mainly from the spurious valley outside the Brillouin zone (the extravalley spurious solutions). An algorithm to remove all those nonphysical solutions from the electron and hole energy spectra is proposed. Furthermore, slow and oscillatory convergence of the hole energy levels with the number of basis functions is found and is explained by the peculiar band mixing and the confinement in the considered quantum well. We discovered that assuming the hard-wall potential leads to numerical instability of the hole states computation. Nonetheless, allowing the envelope functions to exponentially decay in a barrier of finite height is found to improve the accuracy of the computed hole states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 10
DOI: 10.1103/PhysRevB.88.205306
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“65th birthdays of W. Owen Saxton, David J. Smith and Dirk Van Dyck / PICO 2013 From multislice to big bang”. Lichte H, Dunin-Borkowski R, Tillmann K, Van Aert S, Van Tendeloo G Amsterdam (2013).
Keywords: ME3 Book as editor; Electron microscopy for materials research (EMAT)
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“90°, Rotation of orbital stripes in bilayer manganite PrCa2Mn2O7 studied by in situ transmission electron microscopy”. He ZB, Deng G, Tian H, Xu Q, Van Tendeloo G, Journal of solid state chemistry 200, 287 (2013). http://doi.org/10.1016/j.jssc.2013.01.051
Abstract: We present an in situ transmission electron microscopy study on the half-doped bilayer manganite PrCa2Mn2O7 to reveal the rotation process of the orbital stripes. Between the reported initial and final ordering phases, we identified an intermediate state with two sets of satellite spots to bridge the 90° rotation of the orbital stripes. Furthermore, we determined that the rotation of the orbital stripes does not always occur. Some restricted conditions for the orbital rotation to occur were found and reasons are discussed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 5
DOI: 10.1016/j.jssc.2013.01.051
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“A 94K Hg-based superconductor with a “1212&rdquo, structure HG0.5Bi0.5Sr2Ca1-xRxCu2O6+\delta (R=ND,Y,Pr)”. Pelloquin D, Hervieu M, Michel C, Van Tendeloo G, Maignan A, Raveau B, Physica: C : superconductivity 216, 257 (1993)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 0.942
Times cited: 62
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“{110}-Layered B-cation ordering in the anion-deficient perovskite Pb2.4Ba2.6Fe2Sc2TiO13 with the crystallographic shear structure”. Tyablikov OA, Batuk D, Tsirlin AA, Batuk M, Verchenko VY, Filimonov DS, Pokholok KV, Sheptyakov DV, Rozova MG, Hadermann J, Antipov EV, Abakumov AM;, Journal of the Chemical Society : Dalton transactions 44, 10753 (2015). http://doi.org/10.1039/c4dt03867c
Abstract: A novel anion-deficient perovskite-based compound, Pb2.4Ba2.6Fe2Sc2TiO13, was synthesized via the citrate-based route. This compound is an n = 5 member of the A(n)B(n)O(3n-2) homologous series with unit-cell parameters related to the perovskite subcell a(p) approximate to 4.0 angstrom as a(p)root 2 x a(p) x 5a(p)root 2. The crystal structure of Pb2.4Ba2.6Fe2Sc2TiO13 consists of quasi-2D perovskite blocks with a thickness of three octahedral layers separated by the 1/2[110]((1) over bar 01)(p) crystallographic shear (CS) planes, which are parallel to the {110} plane of the perovskite subcell. The CS planes transform the corner-sharing octahedra into chains of edge-sharing distorted tetragonal pyramids. Using a combination of neutron powder diffraction, Fe-57 Mossbauer spectroscopy and atomic resolution electron energy-loss spectroscopy we demonstrate that the B-cations in Pb2.4Ba2.6Fe2Sc2TiO13 are ordered along the {110} perovskite layers with Fe3+ in distorted tetragonal pyramids along the CS planes, Ti4+ preferentially in the central octahedra of the perovskite blocks and Sc3+ in the outer octahedra of the perovskite blocks. Magnetic susceptibility and Mossbauer spectroscopy indicate a broadened magnetic transition around T-N similar to 45 K and the onset of local magnetic fields at low temperatures. The magnetic order is probably reminiscent of that in other A(n)B(n)O(3n-2) homologues, where G-type AFM order within the perovskite blocks has been observed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.029
Times cited: 1
DOI: 10.1039/c4dt03867c
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“A 2a2a3c superstructure in hexagonal Ni1-xS : a study by means of electron-diffraction and HRTEM”. Lioutas CB, Manolikas C, Van Tendeloo G, van Landuyt J, Journal of crystal growth 126, 457 (1993). http://doi.org/10.1016/0022-0248(93)90051-W
Abstract: The high temperature phase of Ni1-xS has the NiAs-type structure. The coexistence of two superstructures, ''3a3a3c'' and ''2a2a3c'' with the basic phase is confirmed by means of electron diffraction. The 2a2a3c superstructure is studied by means of electron diffraction and high resolution electron microscopy. A structure model is proposed based on the periodic insertion of stacking faults in the NiAs-type basic structure and the ordering of vacancies in alternate metal-atom layers. Microtwinning in very narrow slabs is found to be a main feature of the 2a2a3c regions and two defect models are discussed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.698
Times cited: 4
DOI: 10.1016/0022-0248(93)90051-W
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“A counterion-catalyzed (S0H+)(X-I+) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions”. Cassiers K, van der Voort P, Linssen T, Vansant EF, Lebedev O, van Landuyt J, The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical 107, 3690 (2003). http://doi.org/10.1021/jp026696v
Abstract: An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 3.177
Times cited: 9
DOI: 10.1021/jp026696v
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“A novel approach to analyse FTIR spectra of precipitates in boron-doped silicon”. de Gryse O, Vanhellemont J, Clauws P, Lebedev O, van Landuyt J, Simoen E, Claeys C, Physica: B : condensed matter
T2 –, 22nd International Conference on Defects in Semiconductors (ICDS-22), JUL 28-AUG 01, 2003, UNIV AARHUS, AARHUS, DENMARK 340, 1013 (2003). http://doi.org/10.1016/j.physb.2003.09.194
Abstract: Infrared absorption spectra of composite precipitates are analysed with a modified Day-Thorpe algorithm, assuming a precipitated phase consisting of a mixture of two components with known optical properties. Additional constraints are introduced when solving the model equations by using a priori knowledge making the algorithm more reliable. It is shown that this novel approach allows determining both morphology and composition of precipitates. The method is applied to characterise oxide precipitates in boron-doped silicon. The results indicate that for the resistivity range above 60 mOmegacm, the precipitated phase is most probably SiO1.17+/-0.14, while for resistivities below 20 mOmega cm, precipitates consist of a SiO2/B2O3 composite with a large volume fraction of B(2)0(3) (up to 40% for 8 mOmegacm material). (C) 2003 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.386
Times cited: 4
DOI: 10.1016/j.physb.2003.09.194
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“A-site ordering and stripe phases in manganite films”. Sudheendra L, Moshnyaga V, Lebedev OI, Gehrke K, Belenciuc A, Shapoval O, Van Tendeloo G, Samwer K, Physica: B : condensed matter
T2 –, International Conference on Strongly Correlated Electron Systems (SCES, 2007), MAY 13-18, 2007, Houston, TX 403, 1645 (2008). http://doi.org/10.1016/j.physb.2007.10.332
Abstract: Insulating and metallic stripes above and below the Curie temperature, T-C, respectively, were observed by a high-resolution scanning tunneling microscopy (STM) and/or spectroscopy (STS) in A-site ordered and macroscopically strain free epitaxial La0.75Ca0.25MnO3 film grown on MgO substrate. The “insulating” stripes were found to be incommensurable to the lattice and aligned along (110) direction. Metallic stripes were commensurable with periodicity 2a(p)similar to 0.8 nm and aligned parallel to the crystallographic a/b-axis. Formation of these stripes involves competing charge, orbital, and lattice orders and is an outcome of an overlapping of electron wave functions mediated by the local lattice-strain distribution, existed even in A-site ordered film due to the difference in cation radii of La and Ca. (C) 2007 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.386
DOI: 10.1016/j.physb.2007.10.332
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“Ab initio approach to superexchange interactions in alkali doped fullerides AC60”. Nikolaev AV, Michel KH, AIP conference proceedings
T2 –, 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA , 393 (2004). http://doi.org/10.1063/1.1812115
Abstract: The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0.
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
DOI: 10.1063/1.1812115
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“Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells”. Titantah JT, Lamoen D, Schowalter M, Rosenauer A, Journal of physics : conference series 209, 012040 (2010). http://doi.org/10.1088/1742-6596/209/1/012040
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.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1088/1742-6596/209/1/012040
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“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
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“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
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“Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures”. Schowalter M, Titantah JT, Lamoen D, Kruse P, Applied physics letters 86, 112102 (2005). http://doi.org/10.1063/1.1885171
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.411
Times cited: 15
DOI: 10.1063/1.1885171
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“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);
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“Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold”. Schowalter M, Rosenauer A, Lamoen D, Kruse P, Gerthsen D, Applied Physics Letters 88, Artn 232108 (2006). http://doi.org/10.1063/1.2210453
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 3.411
Times cited: 8
DOI: 10.1063/1.2210453
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“Ab initio spectroscopy and thermochemistry of the BN molecule”. Martin JML, François JP, Gijbels R, Zeitschrift für Physik : D : atoms, molecules and clusters 21, 47 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 17
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“Ab initio study of shallow acceptors in bixbyite V2O3”. Sarmadian N, Saniz R, Partoens B, Lamoen D, Journal of applied physics 117, 015703 (2015). http://doi.org/10.1063/1.4905316
Abstract: We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 3
DOI: 10.1063/1.4905316
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 222, 517 (1994). http://doi.org/10.1016/0009-2614(94)00378-5
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 14
DOI: 10.1016/0009-2614(94)00378-5
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“Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules”. Martin JML, Taylor PR, François JP, Gijbels R, Chemical physics letters 226, 475 (1994). http://doi.org/10.1016/0009-2614(94)00758-6
Abstract: Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.897
Times cited: 46
DOI: 10.1016/0009-2614(94)00758-6
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“Ab initio study of the structure, infrared spectra and heat of formation of C4”. Martin JML, François JP, Gijbels R, The journal of chemical physics 94, 3753 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 62
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