“First evidence of synthetic polygonal serpentines”. Devouard B, Baronnet A, Van Tendeloo G, Amelinckx S, European journal of mineralogy 9, 539 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.362
Times cited: 15
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“First-principle calculations on gate/dielectric interfaces : on the origin of work function shifts”. Pourtois G, Lauwers A, Kittl J, Pantisano L, Sorée B, De Gendt S, Magnus W, Heyns A, Maex K, Microelectronic engineering 80, 272 (2005). http://doi.org/10.1016/j.mee.2005.04.080
Abstract: The impact of interfacial chemistry occurring at dielectric/gate interface of P-MOS and N-MOS devices is reviewed through a quick literature survey. A specific emphasis is put on the way the bond polarization that occurs between a dielectric and a metal substrate impacts on the gate work function. First-principle simulations are then used to study the work function changes induced by dopant aggregation in nickel monosilicide metal gates. It is shown that the changes are a natural consequence of the variation of the interface polarization.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.806
Times cited: 31
DOI: 10.1016/j.mee.2005.04.080
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“First-principles calculation of the electronic structure and energy loss near edge spectra of chiral carbon nanotubes”. Bertoni G, Calmels L, Micron 37, 486 (2006). http://doi.org/10.1016/j.micron.2005.10.011
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.98
Times cited: 12
DOI: 10.1016/j.micron.2005.10.011
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“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
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“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);
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“First-principles calculations of the mean inner Coulomb potential for sphalerite type II.VI semiconductors”. Schowalter M, Lamoen D, Kruse P, Gerthsen D, Rosenauer A, Applied Physics Letters 85, 4938 (2004). http://doi.org/10.1063/1.1823598
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 3.411
Times cited: 16
DOI: 10.1063/1.1823598
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Sivek J (2015) First-principles characterization and functionalization of graphene-like materials. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“First-principles characterization of amorphous carbon nitride systems: structural and electronic properties”. Titantah JT, Lamoen D, Physica status solidi: A: applied research 203, 3191 (2006). http://doi.org/10.1002/pssa.200671107
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.775
Times cited: 3
DOI: 10.1002/pssa.200671107
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“First principles computation of thermo-chemical properties beyond the harmonic approximation: 1: method and application to the water molecule and its isotopomers”. Martin JML, François JP, Gijbels R, The journal of chemical physics 96, 7633 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 59
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“First principles computation of thermo-chemical properties beyond the harmonic approximation: 2: application to the amino radical and its isotopomers”. Martin JML, François JP, Gijbels R, The journal of chemical physics 97, 3530 (1992)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 22
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“First-principles electronic functionalization of silicene and germanene by adatom chemisorption”. van den Broek B, Houssa M, Scalise E, Pourtois G, Afanas'ev VV, Stesmans A, Applied surface science 291, 104 (2014). http://doi.org/10.1016/j.apsusc.2013.09.032
Abstract: This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct F gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems. (C) 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 32
DOI: 10.1016/j.apsusc.2013.09.032
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Dixit H (2012) First-principles electronic structure calculations of transparent conducting oxide materials. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“First-principles investigation of B- and N-doped fluorographene”. Leenaerts O, Sahin H, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 88, 035434 (2013). http://doi.org/10.1103/PhysRevB.88.035434
Abstract: The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 16
DOI: 10.1103/PhysRevB.88.035434
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“First-principles investigation of bilayer fluorographene”. Sivek J, Leenaerts O, Partoens B, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 116, 19240 (2012). http://doi.org/10.1021/jp3027012
Abstract: Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1).
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 39
DOI: 10.1021/jp3027012
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“First-principles investigation of graphene fluoride and graphane”. Leenaerts O, Peelaers H, Hernández-Nieves AD, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 82, 195436 (2010). http://doi.org/10.1103/PhysRevB.82.195436
Abstract: Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 367
DOI: 10.1103/PhysRevB.82.195436
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“First-principles modeling of intrinsic and extrinsic defects in \gamma-Al2O3”. Sankaran K, Pourtois G, Degraeve R, Zahid MB, Rignanese G-M, Van Houdt J, Applied physics letters 97, 212906 (2010). http://doi.org/10.1063/1.3507385
Abstract: The electronic properties of a set of intrinsic and extrinsic point defects in gamma-Al2O3 are investigated using quasiparticle calculations within the G(0)W(0) approximation. We find that the electronic signature of atomic vacancies lie deep in the band gap, close to the top of the valence band edge. The introduction of C, Si, and N impurities induces defective levels that are located close to the conduction band edge and near the middle of the band gap of the oxide. The comparison with electrical measurements reveals that the energy levels of some of these defects match with the electronic fingerprint of the defects reported in gamma-Al2O3 based nonvolatile memories. (C) 2010 American Institute of Physics. [doi:10.1063/1.3507385]
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 12
DOI: 10.1063/1.3507385
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“First-principles simulation of oxygen diffusion in HfOx : role in the resistive switching mechanism”. Clima S, Chen YY, Degraeve R, Mees M, Sankaran K, Govoreanu B, Jurczak M, De Gendt S, Pourtois G, Applied physics letters 100, 133102 (2012). http://doi.org/10.1063/1.3697690
Abstract: Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690]
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 63
DOI: 10.1063/1.3697690
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“First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods”. Bekaert J, Saniz R, Partoens B, Lamoen D, Journal of applied physics 117, 015104 (2015). http://doi.org/10.1063/1.4905538
Abstract: A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 6
DOI: 10.1063/1.4905538
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Amini M (2014) First-principles study of defects in transparent conducting oxide materials. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“First-principles study of doped Si and Ge nanowires”. Peelaers H, Partoens B, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 40, 2169 (2008). http://doi.org/10.1016/j.physe.2007.10.090
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 7
DOI: 10.1016/j.physe.2007.10.090
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Govaerts K (2015) First-principles study of homologous series of layered Bi-Sb-Te-Se and Sn-O structures. Antwerpen
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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“First-principles study of possible shallow donors in ZnAl2O4 spinel”. Dixit H, Tandon N, Cottenier S, Saniz R, Lamoen D, Partoens B, Physical review : B : condensed matter and materials physics 87, 174101 (2013). http://doi.org/10.1103/PhysRevB.87.174101
Abstract: ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 50
DOI: 10.1103/PhysRevB.87.174101
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“First-principles study of strained 2D MoS2”. Scalise E, Houssa M, Pourtois G, Afanas'ev VV, Stesmans A, Physica. E: Low-dimensional systems and nanostructures 56, 416 (2014). http://doi.org/10.1016/j.physe.2012.07.029
Abstract: The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.221
Times cited: 72
DOI: 10.1016/j.physe.2012.07.029
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“First-principles study of transition metal impurities in Si”. Zhang Z, Partoens B, Chang K, Peeters FM, Physical review : B : condensed matter and materials physics 77, 155201 (2008). http://doi.org/10.1103/PhysRevB.77.155201
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 72
DOI: 10.1103/PhysRevB.77.155201
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“Fitting the momentum dependent loss function in EELS”. Bertoni G, Verbeeck J, Brosens F, Microscopy research and technique 74, 212 (2011). http://doi.org/10.1002/jemt.20894
Abstract: Momentum dependent inelastic plasmon scattering can be measured by electron energy loss in a transmission electron microscope. From energy filtered diffraction, the characteristic angle of scattering and the cutoff angle are measured, using a thin film of aluminum as a model test. Rather than deconvolving the data (as done in previous works), a fitting technique is used to extract the loss function from angular resolved spectra, starting from a simple model simulation.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Theory of quantum systems and complex systems
Impact Factor: 1.147
Times cited: 6
DOI: 10.1002/jemt.20894
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“Flat GaN epitaxial layers grown on Si(111) by metalorganic vapor phase epitaxy using step-graded AlGaN intermediate layers”. Cheng K, Leys M, Degroote S, van Daele B, Boeykens S, Derluyn J, Germain M, Van Tendeloo G, Engelen J, Borghs G, Journal of electronic materials 35, 592 (2006). http://doi.org/10.1007/s11664-006-0105-1
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.579
Times cited: 102
DOI: 10.1007/s11664-006-0105-1
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“Flow analyses in the lower airways: patient-specific model and boundary conditions”. de Backer JW, Vos WG, Gorlé, CD, Germonpré, P, Partoens B, Wuyts FL, Parizel PM, de Backer W, Medical engineering and physics 30, 872 (2008). http://doi.org/10.1016/j.medengphy.2007.11.002
Abstract: Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 1.819
Times cited: 82
DOI: 10.1016/j.medengphy.2007.11.002
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“Flowerlike ZnO nanocones and nanowires: preparation, structure, and luminescence”. Du GH, Xu F, Yuan ZY, Van Tendeloo G, Applied physics letters 88, 243101 (2006). http://doi.org/10.1063/1.2211007
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.411
Times cited: 76
DOI: 10.1063/1.2211007
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“Fluctuations in superconducting rings with two order parameters”. Berger J, Milošević, MV, Physical review : B : condensed matter and materials physics 84, 214515 (2011). http://doi.org/10.1103/PhysRevB.84.214515
Abstract: Motivated by two-band superconductivity in, e.g., borides and pnictides, starting from the two-band Ginzburg-Landau energy functional, we discuss how the presence of two order parameters and the coupling between them influence a superconducting ring in the fluctuative regime. Our method is an extension of the von OppenRiedel formalism for rings; it is exact, but requires numerical implementation. We also study approximations for which analytic expressions can be obtained, and check their ranges of validity. We provide estimates for the temperature ranges where fluctuations are important, calculate the persistent current in MgB2 rings as a function of temperature and enclosed flux, and point out its additional dependence on the cross-section area of the wire from which the ring is made. We find temperature regions in which fluctuations enhance the persistent currents and regions where they inhibit the persistent current. The presence of two order parameters that can fluctuate independently always leads to larger averages of the order parameters at Tc, but yields larger persistent current only for appropriate parameters. In cases of very different material parameters for the two coupled condensates, the persistent current is inhibited.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PhysRevB.84.214515
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“Fluid modeling of the conversion of methane into higher hydrocarbons in an atmospheric pressure dielectric barrier discharge”. De Bie C, Verheyde B, Martens T, van Dijk J, Paulussen S, Bogaerts A, Plasma processes and polymers 8, 1033 (2011). http://doi.org/10.1002/ppap.201100027
Abstract: A one-dimensional fluid model for a dielectric barrier discharge in methane, used as a chemical reactor for gas conversion, is developed. The model describes the gas phase chemistry governing the conversion process of methane to higher hydrocarbons. The spatially averaged densities of the various plasma species as a function of time are discussed. Besides, the conversion of methane and the yields of the reaction products as a function of the residence time in the reactor are shown and compared with experimental data. Higher hydrocarbons (C2Hy and C3Hy) and hydrogen gas are typically found to be important reaction products. Furthermore, the main underlying reaction pathways are determined.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 70
DOI: 10.1002/ppap.201100027
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