“Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential”. Dixit H, Saniz R, Cottenier S, Lamoen D, Partoens B, Journal of physics : condensed matter 24, 205503 (2012). http://doi.org/10.1088/0953-8984/24/20/205503
Abstract: We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 113
DOI: 10.1088/0953-8984/24/20/205503
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“Exciton states in a nanocup in the presence of a perpendicular magnetic field”. Arsoski V, Čukarić, N, Tadić, M, Peeters FM, Physica scripta T149, 014054 (2012). http://doi.org/10.1088/0031-8949/2012/T149/014054
Abstract: The exciton states in a strained (In,Ga)As/GaAs nanocup are theoretically determined. We explore how the nanocup bottom thickness (t) affects the magnetic field dependence of the exciton energy. Strain distribution is computed by the continuum mechanical model under the approximation of isotropic elasticity. The exciton wave functions are expanded into products of the electron and hole envelope functions. For small t, the exciton ground state has zero orbital momentum and exhibits small oscillations of the second derivative when the magnetic field increases. When t approaches the value of the cup height, however, the exciton levels exhibit angular momentum transitions, whose behavior is similar to that for type-II quantum dots. Small oscillations of the oscillator strength for exciton recombination are found when the magnetic field increases. An increase in thickness of the nanocup bottom has only a small effect on those oscillations for the optically active exciton states, but the exciton ground state becomes dark when the magnetic field increases. Hence, the results of our calculations show that an increase in thickness of the nanocup bottom transforms the exciton ground energy level dependence on magnetic field from the one characteristic of type-I rings to the one characteristic of type-II dots.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.28
Times cited: 2
DOI: 10.1088/0031-8949/2012/T149/014054
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“Screening of novel MBR fouling reducers : benchmarking with known fouling reducers and evaluation of their mechanism of action”. Huyskens C, De Wever H, Fovet Y, Wegmann U, Diels L, Lenaerts S, Separation and purification technology 95, 49 (2012). http://doi.org/10.1016/J.SEPPUR.2012.04.024
Abstract: A novel fouling characterization method was applied for a first screening of two novel synthetic flocculants developed by BASF (BASF-1 and BASF-2) and benchmarking with six well-known products. Results showed that this MBR-VITO Fouling Measurement (VFM) was able to identify beneficial and adverse effects of different additives on the mixed liquor's reversible and irreversible fouling and, in combination with supporting mixed liquor analyses, allowed to identify the additive's main working mechanism. The first screening tests indicated that BASF-1 and BASF-2 reduced reversible and irreversible fouling to a similar extent as the known synthetic flocculants due to a charge neutralization mechanism, resulting in enhanced flocculation and SMP removal. Further testing at different additive concentrations provided a first indication of the optimal dosage and revealed a considerable risk of overdosing for BASF-2, rendering it less suited for fouling control. In contrast, such adverse effects were not observed for BASF-1. BASF-1 induced similar beneficial effects as the known MPE50 polymer at lower dosage and was therefore considered promising for application in MBRs. (C) 2012 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 3.359
Times cited: 24
DOI: 10.1016/J.SEPPUR.2012.04.024
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“Atomic resolution coordination mapping in Ca2FeCoO5 brownmillerite by spatially resolved electron energy-loss spectroscopy”. Turner S, Verbeeck J, Ramezanipour F, Greedan JE, Van Tendeloo G, Botton GA, Chemistry of materials 24, 1904 (2012). http://doi.org/10.1021/cm300640g
Abstract: Using a combination of high-angle annular dark field scanning transmission electron microscopy and atomically resolved electron energy-loss spectroscopy at high energy resolution in an aberration-corrected electron microscope, we demonstrate the capability of coordination mapping in complex oxides. Brownmillerite compound Ca2FeCoO5, consisting of repetitive octahedral and tetrahedral coordination layers with Fe and Co in a fixed 3+ valency, is selected to demonstrate the principle of atomic resolution coordination mapping. Analysis of the Co-L2,3 and the Fe-L2,3 edges shows small variations in the fine structure that can be specifically attributed to Co/Fe in tetrahedral or in octahedral coordination. Using internal reference spectra, we show that the coordination of the Fe and Co atoms in the compound can be mapped at atomic resolution.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 33
DOI: 10.1021/cm300640g
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“X-ray absorption spectroscopy by full-field X-ray microscopy of a thin graphite flake: Imaging and electronic structure via the carbon K-edge”. Bittencourt C, Hitchock AP, Ke X, Van Tendeloo G, Ewels CP, Guttmann P, Beilstein journal of nanotechnology 3, 345 (2012). http://doi.org/10.3762/bjnano.3.39
Abstract: We demonstrate that near-edge X-ray-absorption fine-structure spectra combined with full-field transmission X-ray microscopy can be used to study the electronic structure of graphite flakes consisting of a few graphene layers. The flake was produced by exfoliation using sodium cholate and then isolated by means of density-gradient ultracentrifugation. An image sequence around the carbon K-edge, analyzed by using reference spectra for the in-plane and out-of-plane regions of the sample, is used to map and spectrally characterize the flat and folded regions of the flake. Additional spectral features in both π and σ regions are observed, which may be related to the presence of topological defects. Doping by metal impurities that were present in the original exfoliated graphite is indicated by the presence of a pre-edge signal at 284.2 eV.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.127
Times cited: 15
DOI: 10.3762/bjnano.3.39
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“Stability of Sb-Te layered structures : first-principles study”. Govaerts K, Sluiter MHF, Partoens B, Lamoen D, Physical review : B : condensed matter and materials physics 85, 144114 (2012). http://doi.org/10.1103/PhysRevB.85.144114
Abstract: Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.85.144114
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“Effective spin-orbit interaction Hamiltonian for quasi-one-dimensional quantum rings”. Shakouri K, Szafran B, Esmaeilzadeh M, Peeters FM, Physical review : B : condensed matter and materials physics 85, 165314 (2012). http://doi.org/10.1103/PhysRevB.85.165314
Abstract: The effective Hamiltonian for an electron in a quasi-one-dimensional quantum ring in the presence of spin-orbit interactions is derived. We demonstrate that, when both coupling types are simultaneously present, the effective Hamiltonian derived by the lowest-radial-state approximation produces energy spectra and charge densities which deviate strongly from the exact ones. For equal Rashba and Dresselhaus coupling constants the lowest-radial-state approximation opens artifactal avoided crossings in the energy spectra and deforms the circular symmetry of the confined charge densities. In this case, there does not exist a ring thin enough to justify the restriction to the lowest radially quantized energy state. We derive the effective Hamiltonian accounting for both the lowest and the first excited radial states, and show that the inclusion of the latter restores the correct features of the exact solution. Relation of this result to the states of a quantum wire is also discussed.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 32
DOI: 10.1103/PhysRevB.85.165314
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“Dynamic and static phases of vortices under an applied drive in a superconducting stripe with an array of weak links”. Berdiyorov GR, de Romaguera ARC, Milošević, MV, Doria MM, Covaci L, Peeters FM, European physical journal : B : condensed matter and complex systems 85, 130 (2012). http://doi.org/10.1140/epjb/e2012-30013-7
Abstract: Static and dynamic properties of superconducting vortices in a superconducting stripe with a periodic array of weakly-superconducting (or normal metal) regions are studied in the presence of external magnetic and electric fields. The time-dependent Ginzburg-Landau theory is used to describe the electronic transport, where the anisotropy is included through the spatially-dependent critical temperature T-c. Superconducting vortices penetrating into the weak-superconducting region with smaller T-c are more mobile than the ones in the strong superconducting regions. We observe periodic entrance and exit of vortices which reside in the weak link for some short interval. The mobility of the weakly-pinned vortices can be reduced by increasing the uniform applied magnetic field leading to distinct features in the voltage vs. magnetic field response of the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.461
Times cited: 32
DOI: 10.1140/epjb/e2012-30013-7
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“Snake states and Klein tunneling in a graphene Hall bar with a pn-junction”. Barbier M, Papp G, Peeters FM, Applied physics letters 100, 163121 (2012). http://doi.org/10.1063/1.4704667
Abstract: The Hall (R-H) and bend (R-B) resistances of a graphene Hall bar structure containing a pn-junction are calculated when in the ballistic regime. The simulations are done using the billiard model. Introducing a pn-junction-dividing the Hall bar geometry in two regions-leads to two distinct regimes exhibiting very different physics: (1) both regions are of n-type and (2) one region is n-type and the other p-type. In regime (1), a “Hall plateau”-an enhancement of the resistance-appears for R-H. On the other hand, in regime (2), we found a negative R-H, which approaches zero for large B. The bend resistance is highly asymmetric in regime (2) and the resistance increases with increasing magnetic field B in one direction while it reduces to zero in the other direction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704667]
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 20
DOI: 10.1063/1.4704667
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“Na2/7Gd4/7MoO4 : a modulated scheelite-type structure and conductivity properties”. Morozov V, Arakcheeva A, Redkin B, Sinitsyn V, Khasanov S, Kudrenko E, Raskina M, Lebedev O, Van Tendeloo G, Inorganic chemistry 51, 5313 (2012). http://doi.org/10.1021/ic300221m
Abstract: Scheelite-type compounds with the general formula (A1,A2)n[(B1,B2)O4]m (2/3 ≤ n/m ≤ 3/2) are the subject of large interest owing to their stability, relatively simple preparation, and optical properties. The creation of cation vacancies (□) in the scheelite-type framework and the ordering of A cations and vacancies can be a new factor in controlling the scheelite-type structure and properties. For a long time, cation-deficient Nd3+:M2/7Gd4/7□1/7MoO4 (M = Li, Na) compounds were considered as potential lasers with diode pumping. They have a defect scheelite-type 3D structure (space group I41/a) with a random distribution of Li+(Na+), Gd3+, and vacancies in the crystal. A Na2/7Gd4/7MoO4 single crystal with scheelite-type structure has been grown by the Czochralski method. Transmission electron microscopy revealed that Na2/7Gd4/7MoO4 has a (3 + 2)D incommensurately modulated structure. The (3 + 2)D incommensurately modulated scheelite-type cation-deficient structure of Na2/7Gd4/7MoO4 [super space group I4̅ (αβ0,βα0)00] has been solved from single-crystal diffraction data. The solution of the (3 + 2)D incommensurately modulated structure revealed the partially disordered distribution of vacancies and Na and Gd cations. High-temperature conductivity measurements performed along the [100] and [001] orientation of the single crystal revealed that the conductivity of Na2/7Gd4/7MoO4 at T = 973 K equals σ = 1.13 × 105 Ω1 cm1.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.857
Times cited: 37
DOI: 10.1021/ic300221m
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“Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis”. Sliem MA, Turner S, Heeskens D, Kalidindi SB, Van Tendeloo G, Muhler M, Fischer RA, Physical chemistry, chemical physics 14, 8170 (2012). http://doi.org/10.1039/c2cp40482f
Abstract: Stearate@Cu/ZnO nanocomposite particles with molar ratios of ZnO ∶ Cu = 2 and 5 are synthesized by reduction of the metalorganic Cu precursor [Cu{(OCH(CH3)CH2N(CH3)2)}2] in the presence of stearate@ZnO nanoparticles. In the case of ZnO ∶ Cu = 5, high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) combined with electron-energy-loss-spectroscopy (EELS) as well as attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy are used to localize the small amount of Cu deposited on the surface of 35 nm sized stearate@ZnO particles. For ZnO ∶ Cu = 2, the microstructure of the nanocomposites after catalytic activity testing is characterized by HAADF-STEM techniques. This reveals the construction of large Cu nanoparticles (2050 nm) decorated by small ZnO nanoparticles (35 nm). The catalytic activity of both composites for the synthesis of methanol from syn gas is evaluated.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.123
Times cited: 16
DOI: 10.1039/c2cp40482f
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“PECVD growth of carbon nanotubes : from experiment to simulation”. Neyts EC, Journal of vacuum science and technology: B: micro-electronics processing and phenomena 30, 030803 (2012). http://doi.org/10.1116/1.3702806
Abstract: Nanostructured carbon materials show a tremendous variety in atomic structure, morphology, properties, and applications. As all properties are ultimately determined by the structure of the material, a thorough understanding of the growth mechanisms that give rise to the particular structure is critical. On many occasions, it has been shown that plasma enhanced growth can be strongly beneficial. This review will describe the authors current understanding of plasma enhanced growth of carbon nanotubes, the prototypical example of nanostructured carbon materials, as obtained from experiments, simulations, and modeling. Specific emphasis is put on where experiments and computational approaches correspond, and where they differ. Also, the current status on simulating PECVD growth of some other carbon nanomaterials is reviewed, including amorphous carbon, graphene, and metallofullerenes. Finally, computational challenges with respect to the simulation of PECVD growth are identified.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 42
DOI: 10.1116/1.3702806
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“Fabrication of perovskite capillary membranes for high temperature gas separation”. Van Noyen J, Middelkoop V, Buysse C, Kovalevsky A, Snijkers F, Buekenhoudt A, Mullens S, Luyten J, Kretzschmar J, Lenaerts S, Catalysis today 193, 172 (2012). http://doi.org/10.1016/J.CATTOD.2012.03.005
Abstract: Oxygen-permeable perovskites with mixed ionic-electronic conducting properties can play an important role in carbon capture and storage techniques. Their ability to separate oxygen from air is needed, more specifically, in oxy-fuel and pre-combustion technologies. In this work, the first detailed comparative analysis and new results are reported on four types of Ba0.5Sr0.5Co0.8Fe0.2O3-delta (BSCF) capillary membranes: non-coated sulphur-containing; catalyst-coated sulphur-containing; non-coated sulphur-free and catalyst-coated sulphur-free. The fabrication of BSCF capillaries by a spinning technique based on phase inversion is further discussed and their oxygen separation performances are interpreted. The comparison of the performance of these different generations of BSCF capillaries of similar dimensions demonstrates a significant impact of the sulphur contamination on both the oxygen flux through the membrane and the activation energy of the overall oxygen transport mechanism. Careful attention is paid to the effect of activation layers on both sulphur-free and sulphur-containing types of capillaries. Additional long-term testing of the sulphur-free BSCF capillaries is presented, where partial decomposition of the membrane surface was observed due to kinetic demixing. (c) 2012 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 4.636
Times cited: 9
DOI: 10.1016/J.CATTOD.2012.03.005
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“Mapping spin-polarized transitions with atomic resolution”. Schattschneider P, Schaffer B, Ennen I, Verbeeck J, Physical review : B : condensed matter and materials physics 85, 134422 (2012). http://doi.org/10.1103/PhysRevB.85.134422
Abstract: The coupling of angstrom-sized electron probes with spin-polarized electronic transitions shows that the inelastically scattered probe electron is in a mixed state containing electron vortices with nonzero orbital angular momentum. These electrons create an asymmetric intensity distribution in energy filtered diffraction patterns, giving access to maps of the magnetic moments with atomic resolution. A feasibility experiment shows evidence of the predicted effect. Potential applications are column-by-column maps of magnetic ordering, and the creation of angstrom-sized free electrons with orbital angular momentum by inelastic scattering in a thin ferromagnetic foil.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 41
DOI: 10.1103/PhysRevB.85.134422
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“Predicted field-dependent increase of critical currents in asymmetric superconducting nanocircuits”. Clem JR, Mawatari Y, Berdiyorov GR, Peeters FM, Physical review : B : condensed matter and materials physics 85, 144511 (2012). http://doi.org/10.1103/PhysRevB.85.144511
Abstract: The critical current of a thin superconducting strip of width W much larger than the Ginzburg-Landau coherence length xi but much smaller than the Pearl length Lambda = 2 lambda(2)/d is maximized when the strip is straight with defect-free edges. When a perpendicular magnetic field is applied to a long straight strip, the critical current initially decreases linearly with H but then decreases more slowly with H when vortices or antivortices are forced into the strip. However, in a superconducting strip containing sharp 90 degrees or 180 degrees turns, the zero-field critical current at H = 0 is reduced because vortices or antivortices are preferentially nucleated at the inner corners of the turns, where current crowding occurs. Using both analytic London-model calculations and time-dependent Ginzburg-Landau simulations, we predict that in such asymmetric strips the resulting critical current can be increased by applying a perpendicular magnetic field that induces a current-density contribution opposing the applied current density at the inner corners. This effect should apply to all turns that bend in the same direction.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 40
DOI: 10.1103/PhysRevB.85.144511
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“Combining photovoltaics and sound barriers : a feasibility study”. De Schepper E, Van Passel S, Manca J, Thewys T, Renewable Energy 46, 297 (2012). http://doi.org/10.1016/J.RENENE.2012.03.022
Abstract: In the light of global warming, renewables such as solar photovoltaics (PV) are important to decrease greenhouse gas emissions. An important issue regarding implementation of solar panels on large scale, is the limited available area. Therefore, it can be interesting to combine PV with alternative applications, as a ways of not requiring “additional” space. One example is a photovoltaic noise barrier (PVNB), where a noise barrier located along a highway or railway is used as substructure for PV modules. Even though a PVNB is not a novel concept, the absence of economic assessments in literature can be a barrier to their wider implementation. In this paper, a feasibility study of a PVNB in Belgium is conducted, using a cost benefit analysis including a Monte Carlo sensitivity analysis. Besides purely economic aspects, also ecological benefits are monetized. The sensitivity analysis indicates that the ecological benefit of noise reduction, which is valuated using a noise sensitivity depreciation index applied to real estate prices, is of major importance in determining the net present value of the case study. On the contrary, the impact of reducing CO2 emissions seems to be negligible when expressed in monetary terms. The results suggest that the PVNB as a whole and also its separate components -.e. the PV array and the noise barrier can be profitable projects, when ecological benefits are included. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
Impact Factor: 4.357
Times cited: 12
DOI: 10.1016/J.RENENE.2012.03.022
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“Vertically oriented CuO/ZnO nanorod arrays : from plasma-assisted synthesis to photocatalytic H2 production”. Simon Q, Barreca D, Gasparotto A, Maccato C, Montini T, Gombac V, Fornasiero P, Lebedev OI, Turner S, Van Tendeloo G, Journal of materials chemistry 22, 11739 (2012). http://doi.org/10.1039/c2jm31589k
Abstract: 1D CuO/ZnO nanocomposites were grown on Si(100) substrates by means of an original two-step synthetic strategy. ZnO nanorod (NR) arrays were initially deposited by plasma enhanced-chemical vapor deposition (PE-CVD) from an ArO2 atmosphere. Subsequently, tailored amounts of CuO were dispersed over zinc oxide matrices by radio frequency (RF)-sputtering of Cu from Ar plasmas, followed by thermal treatment in air. A thorough characterization of the obtained systems was carried out by X-ray photoelectron and X-ray excited-Auger electron spectroscopies (XPS and XE-AES), glancing incidence X-ray diffraction (GIXRD), field emission-scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDXS), atomic force microscopy (AFM), transmission electron microscopy (TEM), electron diffraction (ED) and energy filtered-TEM (EF-TEM). Pure and highly oriented CuO/ZnO NR arrays, free from ternary ZnCuO phases and characterized by a copper(II) oxide content controllable as a function of the adopted RF-power, were successfully obtained. Interestingly, the structural relationships between the two oxides at the CuO/ZnO interface were found to depend on the overall CuO loading. The obtained nanocomposites displayed promising photocatalytic performances in H2 production by reforming of ethanolwater solutions under simulated solar illumination, paving the way to the sustainable conversion of solar light into chemical energy.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 74
DOI: 10.1039/c2jm31589k
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“Thermomechanical properties of graphene : valence force field model approach”. Lajevardipour A, Neek-Amal M, Peeters FM, Journal of physics : condensed matter 24, 175303 (2012). http://doi.org/10.1088/0953-8984/24/17/175303
Abstract: Using the valence force field model of Perebeinos and Tersoff (2009 Phys. Rev. B 79 241409(R)), different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: (i) only for small strains (vertical bar epsilon vertical bar (sic) 0.02) is the total energy symmetrical in the strain, while it behaves completely differently beyond this threshold; (ii) the important energy contributions in stretching experiments are stretching, angle bending, an out-of-plane term, and a term that provides repulsion against pi-pi misalignment; (iii) in compressing experiments the two latter terms increase rapidly, and beyond the buckling transition stretching and bending energies are found to be constant; (iv) from stretching-compressing simulations we calculated the Young's modulus at room temperature 350 +/- 3.15 N m(-1), which is in good agreement with experimental results (340 +/- 50 N m(-1)) and with ab initio results (322-353) N m(-1); (v) molar heat capacity is estimated to be 24.64 J mol(-1) K-1 which is comparable with the Dulong-Petit value, i. e. 24.94 J mol(-1) K-1, and is almost independent of the strain; (vi) nonlinear scaling properties are obtained from height-height correlations at finite temperature; (vii) the used valence force field model results in a temperature independent bending modulus for graphene, and (viii) the Gruneisen parameter is estimated to be 0.64.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 29
DOI: 10.1088/0953-8984/24/17/175303
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“Superconducting nanofilms : molecule-like pairing induced by quantum confinement”. Chen Y, Shanenko AA, Perali A, Peeters FM, Journal of physics : condensed matter 24, 185701 (2012). http://doi.org/10.1088/0953-8984/24/18/185701
Abstract: Quantum confinement of the perpendicular motion of electrons in single-crystalline metallic superconducting nanofilms splits the conduction band into a series of single-electron subbands. A distinctive feature of such a nanoscale multi-band superconductor is that the energetic position of each subband can vary significantly with changing nanofilm thickness, substrate material, protective cover and other details of the fabrication process. It can occur that the bottom of one of the available subbands is situated in the vicinity of the Fermi level. We demonstrate that the character of the superconducting pairing in such a subband changes dramatically and exhibits a clear molecule-like trend, which is very similar to the well-known crossover from the Bardeen-Cooper-Schrieffer regime to Bose-Einstein condensation (BCS-BEC) observed in trapped ultracold fermions. For Pb nanofilms with thicknesses of 4 and 5 monolayers (MLs) this will lead to a spectacular scenario: up to half of all the Cooper pairs nearly collapse, shrinking in the lateral size (parallel to the nanofilm) down to a few nanometers. As a result, the superconducting condensate will be a coherent mixture of almost molecule-like fermionic pairs with ordinary, extended Cooper pairs.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 26
DOI: 10.1088/0953-8984/24/18/185701
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“Green function approach to superconductivity in nanowires”. Saniz R, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 85, 144504 (2012). http://doi.org/10.1103/PhysRevB.85.144504
Abstract: Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 1
DOI: 10.1103/PhysRevB.85.144504
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“Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion”. Mees MJ, Pourtois G, Neyts EC, Thijsse BJ, Stesmans A, Physical review : B : condensed matter and materials physics 85, 134301 (2012). http://doi.org/10.1103/PhysRevB.85.134301
Abstract: Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.85.134301
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“Structure and high-temperature properties of the (Sr,Ca,Y)(Co,Mn)O3-y perovskites –, perspective cathode materials for IT-SOFC”. Napolsky PS, Drozhzhin OA, Istomin SY, Kazakov SM, Antipov EV, Galeeva AV, Gippius AA, Svensson G, Abakumov AM, Van Tendeloo G, Journal of solid state chemistry 192, 186 (2012). http://doi.org/10.1016/j.jssc.2012.03.056
Abstract: Oxygen deficient perovskites Sr0.75Y0.25Co1-xMnxO3-y, x=0.5 and 0.75, were prepared by using the citrate route at 1373-1573 K for 48 h. The cubic Pm-3m perovskite structure for x=0.5 was confirmed by electron diffraction study and refined using neutron powder diffraction (NPD) data. For x=0.75, the superstructure corresponding to a=root 2 x a(per), b=2 x a(per), c=root 2 x a(per) (a(0)b(-)b(-) tilt system, space group Imma) was revealed by electron diffraction. The solid solution Sr0.75-xCaxY0.25Co0.25Mn0.75O3-y, 0.1 <= x <= 0.6 and compound Ca0.75Y0.25Mn0.85Co0.15O2.92 were prepared in air at 1573 K for 48 h. The crystal structure of Ca0.75Y0.25Mn0.85Co0.15O2.92 was refined using NPD data (S.G. Pnma, a=5.36595(4), b=7.5091(6), c=5.2992(4) angstrom, R-p=0.057, R-wp=0.056, chi(2)=4.26). High-temperature thermal expansion properties of the prepared compounds were studied in air using both dilatometry and high-temperature X-ray powder diffraction data (HTXRPD). They expanding non-linearly at 298-1073 K due to the loss of oxygen at high temperatures. Calculated average thermal expansion coefficients (TECs) for Sr0.75Y0.25Co1-xMnxO3-y, x=0.5, 0.75 and Ca0.75Y0.25Mn0.85Co0.15O2.92(1) are 15.5, 15.1, and 13.8 ppm K-1, respectively. Anisotropy of the thermal expansion along different unit cell axes was observed for Sr0.15Ca0.6Y0.25Co0.25Mn0.75O3-y, and Ca0.75Y0.25Mn0.85Co0.15O2.92. Conductivity of Sr0.75Y0.25Co1-xMnxO3-y, x=0.5 and 0.75 increases with the temperature reaching 110 S/cm for x=0.5 and 44 S/cm for x=0.75 at 1173 K. Samples of Sr0.75-xCaxY0.25Co0.25Mn0.75O3-y, 0.1 <= y <= 0.6 were found to be n-type conductors at room temperature with the similar temperature dependence of the conductivity and demonstrated the increase of the sigma value from similar to 1 to similar to 50 S/cm as the temperature increases from 300 to 1173 K. Their conductivity is described in terms of the small polaron charge transport with the activation energy (E-p) increasing from 340 to 430 meV with an increase of the calcium content from x=0 to x=0.6. (C) 2012 Elsevier Inc. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 5
DOI: 10.1016/j.jssc.2012.03.056
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“Micro-Raman and SEM analysis of minerals from the Darhib mine, Egypt”. Gatto Rotondo G, Darchuk L, Swaenen M, Van Grieken R, Journal of analytical sciences, methods and instrumentation 2, 42 (2012). http://doi.org/10.4236/JASMI.2012.21009
Abstract: The Darhib mine is one of the several talc deposits in the Hamata area of southeastern Egypt. Several specimens of minerals coming from this mine were subjected to complementary investigation by micro-Raman spectrometry and scanning electron microscopy. The difficulty in their identification is the appearance of most of them: they are all very small and only visible under the mineral binocular microscope(×10 – ×40). They appear as small crystals in fissures and holes and a visual determination on colour and crystal gives only a guess of what kind of mineral it could be. Therefore, only after analyzing them by micro-Raman and scanning electron microscopy it was possible to identify their structure and they can be divided in three main groups: one is quite generic and several minerals of different species were identified, such as quartz, talc, mottramite and chrysocolla, very common in the talc mine (these ones are Si-based minerals); the other one is constituted by four samples which are Zn and/or Cu rich, which means minerals of the rosasite or aurichalcite groups; the last group is constituted by two samples containing mainly Pb..
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.4236/JASMI.2012.21009
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“Artificial construction of the layered Ruddlesden-Popper manganite La2Sr2Mn3O10 by reflection high energy electron diffraction monitored pulsed laser deposition”. Palgrave RG, Borisov P, Dyer MS, McMitchell SRC, Darling GR, Claridge JB, Batuk M, Tan H, Tian H, Verbeeck J, Hadermann J, Rosseinsky MJ;, Journal of the American Chemical Society 134, 7700 (2012). http://doi.org/10.1021/ja211138x
Abstract: Pulsed laser deposition has been used to artificially construct the n = 3 Ruddlesden Popper structure La2Sr2Mn3O10 in epitaxial thin film form by sequentially layering La1-xSrxMnO3 and SrO unit cells aided by in situ reflection high energy electron diffraction monitoring. The interval deposition technique was used to promote two-dimensional SrO growth. X-ray diffraction and cross-sectional transmission electron microscopy indicated that the trilayer structure had been formed. A site ordering was found to differ from that expected thermodynamically, with the smaller Sr2+ predominantly on the R site due to kinetic trapping of the deposited cation sequence. A dependence of the out-of-plane lattice parameter on growth pressure was interpreted as changing the oxygen content of the films. Magnetic and transport measurements on fully oxygenated films indicated a frustrated magnetic ground state characterized as a spin glass-like magnetic phase with the glass temperature T-g approximate to 34 K. The magnetic frustration has a clear in-plane (ab) magnetic anisotropy, which is maintained up to temperatures of 150 K. Density functional theory calculations suggest competing antiferromagnetic and ferromagnetic long-range orders, which are proposed as the origin of the low-temperature glassy state.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 13.858
Times cited: 27
DOI: 10.1021/ja211138x
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“Transition from single-file to two-dimensional diffusion of interacting particles in a quasi-one-dimensional channel”. Lucena D, Tkachenko DV, Nelissen K, Misko VR, Ferreira WP, Farias GA, Peeters FM, Physical review : E : statistical, nonlinear, and soft matter physics 85, 031147 (2012). http://doi.org/10.1103/PhysRevE.85.031147
Abstract: Diffusive properties of a monodisperse system of interacting particles confined to a quasi-one-dimensional channel are studied using molecular dynamics simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion to the two-dimensional diffusion regime is investigated. This transition [ regarding the calculation of the scaling exponent (alpha) of the MSD <Delta x(2)(t)> proportional to t(alpha)] as a function of the width of the channel is shown to change depending on the channel's confinement profile. In particular, the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
Times cited: 38
DOI: 10.1103/PhysRevE.85.031147
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“Study of medieval glass fragments from Savona (Italy) and their relation with the glass produced in Altare”. Cagno S, Badano MB, Mathis F, Strivay D, Janssens K, Journal of archaeological science 39, 2191 (2012). http://doi.org/10.1016/J.JAS.2012.03.013
Abstract: Altare was in the medieval and post-medieval period an important glassmaking center in the Liguria region in Northern Italy. The first historical evidence of glassmaking in Altare is dated to the twelfth century. In spite of that, due to the continuity of glassmaking up to the present time and the contemporaneous intensive urbanization of the territory, no medieval glass from Altare or its immediate vicinity has been analyzed up to now. In this work, glass from archaeological excavations in the center of Savona, city with close ties with the glassmaking center, was studied. Glass fragments, dated from the tenth to the sixteenth century were selected from the collections of the Archaeological Museum in Savona and non-destructively analyzed with quantitative PIXE-PIGE. The resulting compositions, compared with known glass productions of the same time and evaluated on the basis of historical documents, offer an interesting panorama on the variety of glass circulation in Liguria. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 2.602
Times cited: 21
DOI: 10.1016/J.JAS.2012.03.013
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“Direct structure inversion from exit waves : part 2 : a practical example”. Wang A, Chen FR, Van Aert S, van Dyck D, Ultramicroscopy 116, 77 (2012). http://doi.org/10.1016/j.ultramic.2012.03.011
Abstract: This paper is the second part of a two-part paper on direct structure inversion from exit waves. In the first part, a method has been proposed to quantitatively determine structure parameters with atomic resolution such as atom column positions, surface profile and the number of atoms in the atom columns. In this part, the theory will be demonstrated by means of a Au[110] exit wave reconstructed from a set of focal-series images. The procedures to analyze the experimentally reconstructed exit wave in terms of quantitative structure information are described in detail.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 8
DOI: 10.1016/j.ultramic.2012.03.011
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“Structures and magnetism of La1-xSrxMnO3-(0.5+x)/2 (0.67\leq x\leq1) phases”. Dixon E, Hadermann J, Hayward MA, Chemistry of materials 24, 1486 (2012). http://doi.org/10.1021/cm300199b
Abstract: Topotactic reduction of La1-xSrxMnO3 (0.67 <= x <= 1) phases with sodium hydride yields a series of isoelectronic materials of composition La1-xSrxMnO3-(0.5+x)/2. Lanthanum rich members of the series (0.67 <= x <= 0.83) adopt anion deficient perovskite structures with a 6-layer -OTOOT'O- stacking sequence of sheets of octahedra/square-based pyramids (O) and sheets of tetrahedra (T). The strontium rich members of the series (0.83 <= x <= 1) incorporate “step defects” into this 6-layer structure in which the OTOOT'O stacking sequence is converted into either OOTOOT' or TOOT'OO at a defect plane which runs perpendicular to the [201] lattice plane. The step defects appear to provide a mechanism to relieve lattice strain and accommodate additional anion deficiency in phases with x > 0.83. Magnetization and neutron diffraction data indicate La1-xSrxMnO3-(0.5+x)/2 phases adopt antiferromagnetically ordered states at low-temperature in which the ordered arrangement of magnetic spins is incommensurate with the crystallographic lattice.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 13
DOI: 10.1021/cm300199b
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“Using self-driven microswimmers for particle separation”. Yang W, Misko VR, Nelissen K, Kong M, Peeters FM, Soft matter 8, 5175 (2012). http://doi.org/10.1039/c2sm07382j
Abstract: Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for the separation of binary mixtures of colloids. We revealed different regimes of separation, including one with a velocity inversion. Our findings could be of use for various biological and medical applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.889
Times cited: 45
DOI: 10.1039/c2sm07382j
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“Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature”. Khalilov U, Pourtois G, van Duin ACT, Neyts EC, The journal of physical chemistry: C : nanomaterials and interfaces 116, 8649 (2012). http://doi.org/10.1021/jp300506g
Abstract: Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 32
DOI: 10.1021/jp300506g
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