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“Field-enhanced critical parameters in magnetically nanostructured superconductors”. Milošević, MV, Peeters FM, Europhysics letters 70, 670 (2005). http://doi.org/10.1209/epl/i2005-10032-4
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.957
Times cited: 40
DOI: 10.1209/epl/i2005-10032-4
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“Filed-cooled vortex states in mesoscopic superconducting samples”. Schweigert VA, Peeters FM, Physica: C : superconductivity 180, 426 (2000). http://doi.org/10.1016/S0921-4534(99)00717-0
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 17
DOI: 10.1016/S0921-4534(99)00717-0
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“Fine structure of CMR perovskites by HREM and CBEM”. Van Tendeloo G, Richard O, Schuddinck W, Hervieu M, Electron microscopy: vol. 1 , 383 (1998)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“Fine structure of excitons in a quantum well in the presence of a non-homogeneous magnetic field”. Freire JAK, Matulis A, Peeters FM, Freire VN, Farias GA, Physical review : B : condensed matter and materials physics 62, 7316 (2000). http://doi.org/10.1103/PhysRevB.62.7316
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.62.7316
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“Finite-size effect on the resistive state in a mesoscopic type-II superconducting stripe”. Berdiyorov GR, Elmurodov AK, Peeters FM, Vodolazov DY, Physical review : B : solid state 79, 174506 (2009). http://doi.org/10.1103/PhysRevB.79.174506
Abstract: Within the time-dependent Ginzburg-Landau (TDGL) theory we studied the creation of phase-slip lines and the interplay with a vortex lattice in a finite-length superconducting thin stripe with finite-size normal metal leads. In zero magnetic field and with increasing transport current phase-slip lines appear across the sample leading to distinct jumps in the current-voltage characteristics. When a magnetic field is applied, the moving vortex lattice becomes rearranged by the external current and fast and slow moving vortex channels are formed. Curved vortex channels are observed near the normal contacts. We found the remarkable result that at small applied magnetic field the normal-state transition current is increased as compared to the one at zero magnetic field. This effect is more pronounced for larger values of the parameter in the TDGL formalism. This unusual field-induced increase in the critical current is a consequence of the nonuniform distribution of the current in the sample.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 36
DOI: 10.1103/PhysRevB.79.174506
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“First direct imaging of giant pores of the metal-organic framework MIL-101”. Lebedev OI, Millange F, Serre C, Van Tendeloo G, Férey G, Chemistry of materials 17, 6525 (2005). http://doi.org/10.1021/cm051870o
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 191
DOI: 10.1021/cm051870o
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“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 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 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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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 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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“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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“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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“Fluid modelling of an atmospheric pressure dielectric barrier discharge in cylindrical geometry”. Petrović, D, Martens T, van Dijk J, Brok WJM, Bogaerts A, Journal of physics: D: applied physics 42, 205206 (2009). http://doi.org/10.1088/0022-3727/42/20/205206
Abstract: A numerical parameter study has been performed for a cylindrical atmospheric pressure dielectric barrier discharge (DBD) in helium with nitrogen impurities using a two-dimensional time-dependent fluid model. The calculated electric currents and gap voltages as a function of time for a given applied potential are presented, as well as the number densities of the various plasma species. This study shows that for the geometry under consideration the applied voltage parameters have a large impact on the electric current profiles and that the discharge current is always determined by the electron and ion conduction currents while the displacement current is nearly negligible. A relative broadening of the current profiles (compared with the duration of the half cycle of the applied voltage) with an increase in the applied frequency is obtained. Nearly sinusoidal current wave forms, usually typical for radio frequency DBDs, are observed while still operating at the frequencies of tens of kilohertz. For the setup under investigation, the Townsend mode of the DBD is observed in the entire range of applied voltage amplitudes and frequencies. It is shown that the average power density dissipated in the discharge increases with rising applied voltage and frequency. An increase in applied voltage frequency leads to an increase in the electron density and a decrease in electron energy, while increasing the voltage amplitude has the opposite effect.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 29
DOI: 10.1088/0022-3727/42/20/205206
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“Fluid simulation of the bias effect in inductive/capacitive discharges”. Zhang Y-R, Gao F, Li X-C, Bogaerts A, Wang Y-N, Journal of vacuum science and technology: A: vacuum surfaces and films 33, 061303 (2015). http://doi.org/10.1116/1.4928033
Abstract: Computer simulations are performed for an argon inductively coupled plasma (ICP) with a capacitive radio-frequency bias power, to investigate the bias effect on the discharge mode transition and on the plasma characteristics at various ICP currents, bias voltages, and bias frequencies. When the bias frequency is fixed at 13.56 MHz and the ICP current is low, e.g., 6A, the spatiotemporal averaged plasma density increases monotonically with bias voltage, and the bias effect is already prominent at a bias voltage of 90 V. The maximum of the ionization rate moves toward the bottom electrode, which indicates clearly the discharge mode transition in inductive/capacitive discharges. At higher ICP currents, i.e., 11 and 13 A, the plasma density decreases first and then increases with bias voltage, due to the competing mechanisms between the ion acceleration power dissipation and the capacitive power deposition. At 11 A, the bias effect is still important, but it is noticeable only at higher bias voltages. At 13 A, the ionization rate is characterized by a maximum at the reactor center near the dielectric window at all selected bias voltages, which indicates that the ICP power, instead of the bias power, plays a dominant role under this condition, and no mode transition is observed. Indeed, the ratio of the bias power to the total power is lower than 0.4 over a wide range of bias voltages, i.e., 0300V. Besides the effect of ICP current, also the effect of various bias frequencies is investigated. It is found that the modulation of the bias power to the spatiotemporal distributions of the ionization rate at 2MHz is strikingly different from the behavior observed at higher bias frequencies. Furthermore, the minimum of the plasma density appears at different bias voltages, i.e., 120V at 2MHz and 90V at 27.12 MHz.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.374
Times cited: 9
DOI: 10.1116/1.4928033
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“Fluid simulation of the phase-shift effect in hydrogen capacitively coupled plasmas: 1 : transient behaviour of electrodynamics and power deposition”. Zhang Y-R, Xu X, Bogaerts A, Wang Y-N, Journal of physics: D: applied physics 45, 015202 (2012). http://doi.org/10.1088/0022-3727/45/1/015202
Abstract: A two-dimensional self-consistent fluid model coupled with the full set of Maxwell equations is established to investigate the phase-shift effect on the transient behaviour of electrodynamics and power deposition in a hydrogen capacitively coupled plasma. The effect has been examined at 13.56 MHz and 100 MHz, respectively, because of the different phase-shift modulation when the electromagnetic effects are dominant. The results indicate that the spatiotemporal distributions of the plasma characteristics obtained for various phase-shift cases are obviously different both in shape and especially in absolute values. Indeed, when the phase difference varies from 0 to π, there is an increase in the electron flux, thus the power deposition becomes more pronounced. At the frequency of 13.56 MHz, the axial electron flux in the bulk plasma becomes uniform along the z-axis, and the radial electron flux exhibits two peaks within one period at the reverse-phase case, whereas the oscillation is less pronounced at the in-phase case. Furthermore, in the very high frequency discharge, the radial electron flux is alternately positive and negative with four peaks during one period, and the ionization mainly occurs in the sheath region, due to the prominent power deposition there at a phase difference equal to π.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 57
DOI: 10.1088/0022-3727/45/1/015202
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