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	Author	Batenburg, K.J.; Bals, S.; Sijbers, J.; Kübel, C.; Midgley, P.A.; Hernandez, J.C.; Kaiser, U.; Encina, E.R.; Coronado, E.A.; Van Tendeloo, G.
	Title	3D imaging of nanomaterials by discrete tomography			Type	A1 Journal article
	Year	2009	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	109	Issue	6	Pages	730-740
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	The field of discrete tomography focuses on the reconstruction of samples that consist of only a few different materials. Ideally, a three-dimensional (3D) reconstruction of such a sample should contain only one grey level for each of the compositions in the sample. By exploiting this property in the reconstruction algorithm, either the quality of the reconstruction can be improved significantly, or the number of required projection images can be reduced. The discrete reconstruction typically contains fewer artifacts and does not have to be segmented, as it already contains one grey level for each composition. Recently, a new algorithm, called discrete algebraic reconstruction technique (DART), has been proposed that can be used effectively on experimental electron tomography datasets. In this paper, we propose discrete tomography as a general reconstruction method for electron tomography in materials science. We describe the basic principles of DART and show that it can be applied successfully to three different types of samples, consisting of embedded ErSi2 nanocrystals, a carbon nanotube grown from a catalyst particle and a single gold nanoparticle, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000265816400005	Publication Date	2009-02-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	220	Open Access
	Notes	Fwo; Esteem 026019			Approved	Most recent IF: 2.843; 2009 IF: 2.067
	Call Number	UA @ lucian @ c:irua:74665 c:irua:74665			Serial	12
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	Author	Cao, S.; Nishida, M.; Somsen, C.; Eggeler, G.; Schryvers, D.
	Title	3D FIB/SEM study of Ni₄Ti₃ precipitates in Ni-Ti alloys with different thermal-mechanical histories			Type	P1 Proceeding
	Year	2009	Publication		Abbreviated Journal
	Volume		Issue		Pages	02004,1-02004,6
	Keywords	P1 Proceeding; Electron microscopy for materials research (EMAT)
	Abstract	The three-dimensional size, morphology and distribution of Ni4Ti3 precipitates growing in binary Ni-rich Ni-Ti alloys have been investigated via a slice view procedure in a Dual-Beam FIB/SEM system, in order to better stress-free Ni50.8Ti49.2 alloy with all four variants of precipitates and a compressed Ni51Ti49 alloy with aligned precipitates in one family were studied. The Ni4Ti3 precipitates reach a volume fraction of 9.6% in the reconstructed region of the stress-free alloy and 4.3% in the compressed one. In both cases, the mean volume, specific surface area, sphericity and aspect ratio of the precipitates are calculated and the Pair Distribution Functions of the precipitates are obtained. It is shown that most precipitates in the stress-free sample grow larger and have a more lenticular shape, while those in the compressed sample are more cylindrical. Deviations from these ideal shapes reveal internal steps in the stress-free sample and lamellae formation in the compressed one.
	Address
	Corporate Author				Thesis
	Publisher	Edp	Place of Publication	Coutaboeuf	Editor
	Language		Wos	000274582300008	Publication Date	2009-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	1	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:81950 c:irua:81950			Serial	14
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	Author	Tirry, W.; Schryvers, D.
	Title	3D strain fields surrounding Ni₄Ti₃: direct measurement and correlation with the R-phase			Type	P1 Proceeding
	Year	2009	Publication		Abbreviated Journal
	Volume		Issue		Pages	02032,1-02032,6
	Keywords	P1 Proceeding; Electron microscopy for materials research (EMAT)
	Abstract	Strain fields introduced by coherent Ni4Ti3 precipitates in austenitic Ni-Ti are believed to be a possible origin of why the R-phase transformation is introduced as an extra step before transforming to the B19'. The presence of this strain field was already confirmed in the past by conventional transmission electron microscopy (TEM) techniques and measured quantitatively by high resolution TEM (HRTEM). This time the geometrical phase method is applied on HRTEM micrographs to measure the full 3D strain tensor of the strain fields. Since each atomic resolution micrograph only results in a 2D measurement of the strain, observations in two different zone orientations are combined to retrieve the 3 x 3 strain tensor. In this work observations in a [1-1 1](B2) and [1 0-1](B2) zone orientation are used and this in case of precipitates with a diameter of around 50nm. In a next step the measured strain tensor is compared to the calculated eigenstrain of the R-phase in reference to the B2 matrix. This comparison shows that the introduced strain is very similar to the eigenstrain of one R-phase variant. Since for both structures, Ni4Ti3 and R-phase, four orientation variants are possible, each variant of the R-phase is thus able to accommodate the strain field of one of the Ni4Ti3 variants.
	Address
	Corporate Author				Thesis
	Publisher	Edp	Place of Publication	Coutaboeuf	Editor
	Language		Wos	000274582300036	Publication Date	2009-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:81953			Serial	17
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	Author	Dubourdieu, C.; Rauwel, E.; Roussel, H.; Ducroquet, F.; Hollaender, B.; Rossell, M.; Van Tendeloo, G.; Lhostis, S.; Rushworth, S.
	Title	Addition of yttrium into HfO₂ films: microstructure and electrical properties			Type	A1 Journal article
	Year	2009	Publication	Journal of vacuum science and technology: A: vacuum surfaces and films	Abbreviated Journal	J Vac Sci Technol A
	Volume	27	Issue	3	Pages	503-514
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The cubic phase of HfO2 was stabilized by addition of yttrium in thin films grown on Si/SiO2 by metal-organic chemical vapor deposition. The cubic phase was obtained for contents of 6.5 at. % Y or higher at a temperature as low as 470 °C. The complete compositional range (from 1.5 to 99.5 at. % Y) was investigated. The crystalline structure of HfO2 was determined from x-ray diffraction, electron diffraction, and attenuated total-reflection infrared spectroscopy. For cubic films, the continuous increase in the lattice parameter indicates the formation of a solid-solution HfO2Y2O3. As shown by x-ray photoelectron spectroscopy, yttrium silicate is formed at the interface with silicon; the interfacial layer thickness increases with increasing yttrium content and increasing film thickness. The dependence of the intrinsic relative permittivity r as a function of Y content was determined. It exhibits a maximum of ~30 for ~8.8 at. % Y. The cubic phase is stable upon postdeposition high-temperature annealing at 900 °C under NH3.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000265739100016	Publication Date	2009-05-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0734-2101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.374	Times cited	29	Open Access
	Notes				Approved	Most recent IF: 1.374; 2009 IF: 1.297
	Call Number	UA @ lucian @ c:irua:77054			Serial	58
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Adsorption of small molecules on graphene			Type	A1 Journal article
	Year	2009	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	40	Issue	4/5	Pages	860-862
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000265870200058	Publication Date	2008-12-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.163	Times cited	116	Open Access
	Notes				Approved	Most recent IF: 1.163; 2009 IF: 0.778
	Call Number	UA @ lucian @ c:irua:77030			Serial	65
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	Author	Djoković, V.; Krsmanović, R.; Božanić, D.K.; McPherson, M.; Van Tendeloo, G.; Nair, P.S.; Georges, M.K.; Radhakrishnan, T.
	Title	Adsorption of sulfur onto a surface of silver nanoparticles stabilized with sago starch biopolymer			Type	A1 Journal article
	Year	2009	Publication	Colloids and surfaces: B : biointerfaces	Abbreviated Journal	Colloid Surface B
	Volume	73	Issue	1	Pages	30-35
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Adsorption of sulfide ions onto a surface of starch capped silver nanoparticles upon addition of thioacetamide was investigated. UVvis absorption spectroscopy revealed that the adsorption of the sulfide ion on the surface of the silver nanoparticles induced damping as well as blue shift of the silver surface plasmon resonance band. Further increase in thioacetamide concentration led to shift of the resonance band toward higher wavelengths indicating the formation of the continuous Ag2S layer on the silver surface. Thus fabricated nanoparticles were investigated using electron microscopy techniques (TEM, HRTEM, and HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), which confirmed their coreshell structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000268657500005	Publication Date	2009-05-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-7765;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.887	Times cited	41	Open Access
	Notes	Esteem 026019			Approved	Most recent IF: 3.887; 2009 IF: 2.600
	Call Number	UA @ lucian @ c:irua:77972			Serial	66
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	Author	Van Tendeloo, G.; Hadermann, J.; Abakumov, A.M.; Antipov, E.V.
	Title	Advanced electron microscopy and its possibilities to solve complex structures: application to transition metal oxides			Type	A1 Journal article
	Year	2009	Publication	Journal of materials chemistry	Abbreviated Journal	J Mater Chem
	Volume	19	Issue	18	Pages	2660-2670
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Design and optimization of materials properties can only be performed through a thorough knowledge of the structure of the compound. In this feature article we illustrate the possibilities of advanced electron microscopy in materials science and solid state chemistry. The different techniques are briefly discussed and several examples are given where the structures of complex oxides, often with a modulated structure, have been solved using electron microscopy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000265740600002	Publication Date	2009-02-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0959-9428;1364-5501;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:77065			Serial	68
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	Author	Matulis, A.; Peeters, F.M.
	Title	Analogy between one-dimensional chain models and graphene			Type	A1 Journal article
	Year	2009	Publication	American journal of physics	Abbreviated Journal	Am J Phys
	Volume	77	Issue	7	Pages	595-601
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electron and hole spectrum in single and bilayer graphene is derived from known one-dimensional models, and the relation between the spectrum and symmetry of the lattice is shown.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000266976000003	Publication Date	2009-06-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-9505;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.069	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 1.069; 2009 IF: 0.779
	Call Number	UA @ lucian @ c:irua:77381			Serial	97
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	Author	Masir, M.R.; Vasilopoulos, P.; Matulis, A.; Peeters, F.M.
	Title	Angular confinement and direction-dependent transmission in graphene nanostructures with magnetic barriers			Type	A1 Journal article
	Year	2009	Publication	AIP conference proceedings	Abbreviated Journal
	Volume	1199	Issue		Pages	363-364
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We evaluate the transmission through magnetic barriers in graphene-based nanostructures. Several particular cases are considered: a magnetic step, single and double barriers, delta -function barriers as well as barrier structures with inhomogeneous magnetic field profiles but with average magnetic field equal to zero. The transmission exhibits a strong dependence on the direction of the incident wave vector. In general the resonant structure of the transmission is significantly more pronounced for (Dirac) electrons with linear spectrum compared to that for electrons with a parabolic one.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000281590800171	Publication Date	2010-01-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:84892			Serial	115
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	Author	Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M.
	Title	Artificial molecular quantum rings under magnetic field influence			Type	A1 Journal article
	Year	2009	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	106	Issue	7	Pages	073702,1-073702,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The ground states of a few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions combined with inter-ring tunneling affect the electronic structure and the persistent current. For small values of the external magnetic field, we recover the zero magnetic field molecular quantum ring ground state configurations. Increasing the magnetic field many angular momentum, spin, and isospin transitions are predicted to occur in the ground state. We show that these transitions follow certain rules, which are governed by the parity of the number of electrons, the single-particle picture, Hunds rules, and many-body effects.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000270915600047	Publication Date	2009-10-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 2.068; 2009 IF: 2.072
	Call Number	UA @ lucian @ c:irua:86926			Serial	155
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	Author	Pourghaderi, M.A.; Magnus, W.; Sorée, B.; Meuris, M.; de Meyer, K.; Heyns, M.
	Title	Ballistic current in metal-oxide-semiconductor field-effect transistors: the role of device topology			Type	A1 Journal article
	Year	2009	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	106	Issue	5	Pages	053702,1-053702,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this study we investigate the effect of device topology on the ballistic current in n-channel metal-oxide-semiconductor field-effect transistors. Comparison of the nanoscale planar and double-gate devices reveals that, down to a certain thickness of the double gate film, the ballistic current flowing in the double gate device is twice as large compared to its planar counterpart. On the other hand, further thinning of the film beyond this threshold is found to change noticeably the confinement and transport characteristics, which are strongly depending on the film material and the surface orientation. For double gate Ge and Si devices there exists a critical film thickness below which the transverse gate field is no longer effectively screened by the inversion layer electron gas and mutual inversion of the two gates is turned on. In the case of GaAs and other similar IIIV compounds, a decrease in the film thickness may drastically change the occupation of the L-valleys and therefore amend the transport properties. The simulation results show that, in both cases, the ballistic current and the transconductance are considerably enhanced.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000269850300052	Publication Date	2009-09-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 2.068; 2009 IF: 2.072
	Call Number	UA @ lucian @ c:irua:79744			Serial	214
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	Author	Barbier, M.; Vasilopoulos, P.; Peeters, F.M.; Pereira, J.M.
	Title	Bilayer graphene with single and multiple electrostatic barriers: band structure and transmission			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	79	Issue	15	Pages	155402,1-155402,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We evaluate the electronic transmission and conductance in bilayer graphene through a finite number of potential barriers. Further, we evaluate the dispersion relation in a bilayer graphene superlattice with a periodic potential applied to both layers. As a model we use the tight-binding Hamiltonian in the continuum approximation. For zero bias the dispersion relation shows a finite gap for carriers with zero momentum in the direction parallel to the barriers. This is in contrast to single-layer graphene where no such gap was found. A gap also appears for a finite bias. Numerical results for the energy spectrum, conductance, and the density of states are presented and contrasted with those pertaining to single-layer graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000265944200091	Publication Date	2009-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	74	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:77025			Serial	235
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	Author	Brosens, F.; Magnus, W.
	Title	Carrier transport in nanodevices: revisiting the Boltzmann and Wigner distribution functions			Type	A1 Journal article
	Year	2009	Publication	Physica status solidi: B: basic research	Abbreviated Journal	Phys Status Solidi B
	Volume	246	Issue	7	Pages	1656-1661
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
	Abstract	In principle, transport of charged carriers in nanometer sized solid-state devices can be fully characterized once the non-equilibrium distribution function describing the carrier ensemble is known. In this light, we have revisited the Boltzmann and the Wigner distribution functions and the framework in which they emerge from the classical respectively quantum mechanical Liouville equation. We have assessed the method of the characteristic curves as a potential workhorse to solve the time dependent Boltzmann equation for carriers propagating through spatially non-uniform systems, such as nanodevices. In order to validate the proposed solution strategy, we numerically solve the Boltzmann equation for a one-dimensional conductor mimicking the basic features of a biased low-dimensional transistor operating in the on-state. Finally, we propose a computational scheme capable of extending the benefits of the above mentioned solution strategy when it comes to solve the Wigner-Liouville equation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000268659100033	Publication Date	2009-04-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972;1521-3951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.674	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 1.674; 2009 IF: 1.150
	Call Number	UA @ lucian @ c:irua:77953			Serial	284
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	Author	Gorlé, C.; van Beeck, J.; Rambaud, P.; Van Tendeloo, G.
	Title	CFD modelling of small particle dispersion: the influence of the turbulence kinetic energy in the atmospheric boundary layer			Type	A1 Journal article
	Year	2009	Publication	Atmospheric environment : an international journal	Abbreviated Journal	Atmos Environ
	Volume	43	Issue	3	Pages	673-681
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	When considering the modelling of small particle dispersion in the lower part of the Atmospheric Boundary Layer (ABL) using Reynolds Averaged Navier Stokes simulations, the particle paths depend on the velocity profile and on the turbulence kinetic energy, from which the fluctuating velocity components are derived to predict turbulent dispersion. It is therefore important to correctly reproduce the ABL, both for the velocity profile and the turbulence kinetic energy profile. For RANS simulations with the standard kå model, Richards and Hoxey (1993. Appropriate boundary conditions for computational wind engineering models using the kå turbulence model. Journal of Wind Engineering and Industrial Aerodynamics 4647, 145153.) proposed a set of boundary conditions which result in horizontally homogeneous profiles. The drawback of this method is that it assumes a constant profile of turbulence kinetic energy, which is not always consistent with field or wind tunnel measurements. Therefore, a method was developed which allows the modelling of a horizontally homogeneous turbulence kinetic energy profile that is varying with height. By comparing simulations performed with the proposed method to simulations performed with the boundary conditions described by Richards and Hoxey (1993. Appropriate boundary conditions for computational wind engineering models using the kå turbulence model. Journal of Wind Engineering and Industrial Aerodynamics 4647, 145153.), the influence of the turbulence kinetic energy on the dispersion of small particles over flat terrain is quantified.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000262737900023	Publication Date	2008-10-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1352-2310;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.629	Times cited	79	Open Access
	Notes	Iwt			Approved	Most recent IF: 3.629; 2009 IF: 3.139
	Call Number	UA @ lucian @ c:irua:76016			Serial	306
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	Author	Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.
	Title	Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition			Type	A3 Journal article
	Year	2009	Publication	Materials Research Society symposium proceedings	Abbreviated Journal
	Volume		Issue	1203	Pages
	Keywords	A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Wuhan	Editor
	Language		Wos		Publication Date	2010-03-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1946-4274;	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:81646			Serial	327
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	Author	de Backer, J.W.; Vos, W.G.; Germonpré, P.; Salgado, R.; Parizel, P.M.; de Backer, W.
	Title	Clinical applications of image-based airway computational fluid dynamics: assessment of inhalation medication and endobronchial devices			Type	A3 Journal article
	Year	2009	Publication	Proceedings of the Society of Photo-optical Instrumentation Engineers	Abbreviated Journal
	Volume	7262	Issue		Pages	72621p,1-72621p,9
	Keywords	A3 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
	Abstract	Computational fluid dynamics (CFD) is a technique that is used increasingly in the biomedical field. Solving the flow equations numerically provides a convenient way to assess the efficiency of therapies and devices, ranging from cardiovascular stents and heart valves to hemodialysis workflows. Also in the respiratory field CFD has gained increasing interest, especially through the combination of three dimensional image reconstruction which results in highend patient-specific models. This paper provides an overview of clinical applications of CFD through image based modeling, resulting from recent studies performed in our center. We focused on two applications: assessment of the efficiency of inhalation medication and analysis of endobronchial valve placement. In the first application we assessed the mode of action of a novel bronchodilator in 10 treated patients and 4 controls. We assessed the local volume increase and resistance change based on the combination of imaging and CFD. We found a good correlation between the changes in volume and resistance coming from the CFD results and the clinical tests. In the second application we assessed the placement and effect of one way endobronchial valves on respiratory function in 6 patients. We found a strong patientspecific result of the therapy where in some patients the therapy resulted in complete atelectasis of the target lobe while in others the lobe remained inflated. We concluded from these applications that CFD can provide a better insight into clinically relevant therapies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2009-02-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:79497			Serial	374
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	Author	van Dijk, J.; Kroesen, G.M.W.; Bogaerts, A.
	Title	Cluster issue on plasma modelling			Type	ME3 Book as editor
	Year	2009	Publication		Abbreviated Journal
	Volume		Issue		Pages
	Keywords	ME3 Book as editor; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:82177			Serial	375
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	Author	Payette, C.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
	Title	Coherent three-level mixing in an electronic quantum dot			Type	A1 Journal article
	Year	2009	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	102	Issue	2	Pages	026808,1-026808,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We observe magnetic-field-induced level mixing and quantum superposition phenomena between three approaching single-particle states in a quantum dot probed via the ground state of an adjacent quantum dot by single-electron resonant tunneling. The mixing is attributed to anisotropy and anharmonicity in realistic dot confining potentials. The pronounced anticrossing and transfer of strengths (both enhancement and suppression) between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance, an effect resembling coherent population trapping in a three-level-system of quantum and atom optics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000262535900060	Publication Date	2009-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 8.462; 2009 IF: 7.328
	Call Number	UA @ lucian @ c:irua:76019			Serial	382
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	Author	Pogosov, W.V.; Misko, V.R.; Zhao, H.J.; Peeters, F.M.
	Title	Collective vortex phases in periodic plus random pinning potential			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	79	Issue	1	Pages	014504,1-014504,12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study theoretically the simultaneous effect of regular and random pinning potentials on the vortex lattice structure at filling factor of 1. This structure is determined by a competition between the square symmetry of regular pinning array, by the intervortex interaction favoring a triangular symmetry, and by the randomness trying to depin vortices from their regular positions. Both analytical and molecular-dynamics approaches are used. We construct a phase diagram of the system in the plane of regular and random pinning strengths and determine typical vortex lattice defects appearing in the system due to the disorder. We find that the total disordering of the vortex lattice can occur either in one step or in two steps. For instance, in the limit of weak pinning, a square lattice of pinned vortices is destroyed in two steps. First, elastic chains of depinned vortices appear in the film; but the vortex lattice as a whole remains still pinned by the underlying square array of regular pinning sites. These chains are composed into fractal-like structures. In a second step, domains of totally depinned vortices are generated and the vortex lattice depins from regular array.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000262977900092	Publication Date	2009-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:75982			Serial	386
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	Author	Beyers, E.; Biermans, E.; Ribbens, S.; de Witte, K.; Mertens, M.; Meynen, V.; Bals, S.; Van Tendeloo, G.; Vansant, E.F.; Cool, P.
	Title	Combined TiO₂/SiO₂ mesoporous photocatalysts with location and phase controllable TiO₂ nanoparticles			Type	A1 Journal article
	Year	2009	Publication	Applied catalysis : B : environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	88	Issue	3/4	Pages	515-524
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Combined TiO2/SiO2 mesoporous materials were prepared by deposition of TiO2 nanoparticles synthesised via the acid-catalysed solgel method. In the first synthesis step a titania solution is prepared, by dissolving titaniumtetraisopropoxide in nitric acid. The influences of the initial titaniumtetraisopropoxide concentration and the temperature of dissolving on the final structural properties were investigated. In the second step of the synthesis, the titania nanoparticles were deposited on a silica support. Here, the influence of the temperature during deposition was studied. The depositions were carried out on two different mesoporous silica supports, SBA-15 and MCF, leading to substantial differences in the catalytic and structural properties. The samples were analysed with N2-sorption, X-ray diffraction (XRD), electron probe microanalysis (EPMA) and transmission electron microscopy (TEM) to obtain structural information, determining the amount of titania, the crystal phase and the location of the titania particles on the mesoporous material (inside or outside the mesoporous channels). The structural differences of the support strongly determine the location of the nanoparticles and the subsequent photocatalytic activity towards the degradation of rhodamine 6G in aqueous solution under UV irradiation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000266513400032	Publication Date	2008-10-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited	69	Open Access
	Notes	Goa-Bof; Fwo			Approved	Most recent IF: 9.446; 2009 IF: 5.252
	Call Number	UA @ lucian @ c:irua:77150			Serial	403
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	Author	Hadermann, J.; Abakumov, A.M.; Van Rompaey, S.; Mankevich, A.S.; Korsakov, I.E.
	Title	Comment on ALaMn₂O_6-y (A = K, Rb): novel ferromagnetic manganites exhibiting negative giant magnetoresistance			Type	Editorial
	Year	2009	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	21	Issue	9	Pages	2000-2001
	Keywords	Editorial; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000265781000036	Publication Date	2009-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 9.466; 2009 IF: 5.368
	Call Number	UA @ lucian @ c:irua:77055			Serial	411
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	Author	Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.
	Title	Composite vortex ordering in superconducting films with arrays of blind holes			Type	A1 Journal article
	Year	2009	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	11	Issue		Pages	013025,1-013025,20
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The pinning properties of a superconducting thin film with a square array of blind holes are studied using the nonlinear GinzburgLandau theory. Although blind holes provide a weaker pinning potential than holes (also called antidots), several novel vortex structures are predicted for different size and thickness of the blind holes. Orientational dimer and trimer vortex states as well as concentric vortex shells can nucleate in the blind holes. In addition, we predict the stabilization of giant vortices that may be located both in the pinning centers and/or at the interstitial sites, as well as the combination of giant vortices with sets of individual vortices. For large blind holes, local vortex shell structures inside the blind holes may transfer their symmetry to interstitial vortices as well. The subtle interplay of shell formation and traditional Abrikosov vortex lattices inside the blind holes is also studied for different numbers of trapped vortices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000262932600002	Publication Date	2009-01-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	33	Open Access
	Notes				Approved	Most recent IF: 3.786; 2009 IF: 3.312
	Call Number	UA @ lucian @ c:irua:75987			Serial	441
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	Author	di Vece, M.; Bals, S.; Lievens, P.; Van Tendeloo, G.
	Title	Compositional changes of Pd-Au bimetallic nanoclusters upon hydrogenation			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	80	Issue	12	Pages	125420,1-125420,4
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Changes in the size distribution and composition of bimetallic Pd-Au nanoclusters have been observed after hydrogen exposure. This effect is caused by hydrogen-induced Ostwald ripening whereby the hydrogen reduces the binding energy of the cluster atoms leading to their detachment from the cluster. The composition changes due to a difference in mobility of the detached palladium and gold atoms on the surface. Fast palladium atoms contribute to the formation of larger nanoclusters, while the slower gold atoms are confined to the smaller nanoclusters. These transformations in the Pd-Au nanocluster size and composition set a limit for chemical reactions in which such nanoclusters are involved together with hydrogen.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000270383300121	Publication Date	2009-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	28	Open Access
	Notes	Fwo; Goa; Iap-Vi; Esteem 026019			Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:79232			Serial	445
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	Author	Schowalter, M.; Rosenauer, A.; Titantah, J.T.; Lamoen, D.
	Title	Computation and parametrization of the temperature dependence of Debye-Waller factors for group IV, III-V and II-VI semiconductors			Type	A1 Journal article
	Year	2009	Publication	Acta crystallographica: section A: foundations of crystallography	Abbreviated Journal	Acta Crystallogr A
	Volume	65	Issue	1	Pages	5-17
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We calculated the temperature dependence of the Debye-Waller factors for a variety of group IV, III-V and II-VI semiconductors from 0.1 to 1000 K. The approach used to fit the temperature dependence is described and resulting fit parameters are tabulated for each material. The Debye-Waller factors are deduced from generalized phonon densities of states which were derived from first principles using the WIEN2k and the ABINIT codes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Copenhagen	Editor
	Language		Wos	000261799500002	Publication Date	2008-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0108-7673;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.725	Times cited	51	Open Access
	Notes	Fwo G.0425.05; Esteem 026019			Approved	Most recent IF: 5.725; 2009 IF: 49.926
	Call Number	UA @ lucian @ c:irua:72918			Serial	453
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	Author	Bogaerts, A.; Bultinck, E.; Eckert, M.; Georgieva, V.; Mao, M.; Neyts, E.; Schwaederlé, L.
	Title	Computer modeling of plasmas and plasma-surface interactions			Type	A1 Journal article
	Year	2009	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	6	Issue	5	Pages	295-307
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000266471800003	Publication Date	2009-04-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850;1612-8869;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 2.846; 2009 IF: 4.037
	Call Number	UA @ lucian @ c:irua:76833			Serial	461
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	Author	Bogaerts, A.; Bultinck, E.; Kolev, I.; Schwaederlé, L.; van Aeken, K.; Buyle, G.; Depla, D.
	Title	Computer modelling of magnetron discharges			Type	A1 Journal article
	Year	2009	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	42	Issue	19	Pages	194018,1-194018,12
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, some modelling approaches to describe direct current (dc) magnetron discharges developed in our research groups will be presented, including an analytical model, Monte Carlo simulations for the electrons and for the sputtered atoms, a hybrid Monte Carlo-fluid model and particle-in-cell-Monte Carlo collision simulations. The strengths and limitations of the various modelling approaches will be explained, and some characteristic simulation results will be illustrated. Furthermore, some other simulation methods related to the magnetron device will be briefly explained, more specifically for calculating the magnetic field distribution inside the discharge, and for describing the (reactive) sputtering.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000269993100020	Publication Date	2009-09-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727;1361-6463;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	32	Open Access
	Notes				Approved	Most recent IF: 2.588; 2009 IF: 2.083
	Call Number	UA @ lucian @ c:irua:78168			Serial	462
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	Author	Berdiyorov, G.R.; Hernandez, A.D.; Peeters, F.M.
	Title	Confinement effects on intermediate-state flux patterns in mesoscopic type-I superconductors			Type	A1 Journal article
	Year	2009	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	103	Issue	26	Pages	267002,1-267002,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Intermediate-state flux structures in mesoscopic type-I superconductors are studied within the Ginzburg-Landau theory. In addition to well-established tubular and laminar structures, the strong confinement leads to the formation of (i) a phase of singly quantized vortices, which is typical for type-II superconductors and (ii) a ring of a normal domain at equilibrium. The stability region and the formation process of these intermediate-state structures are strongly influenced by the geometry of the sample.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000273232200042	Publication Date	2009-12-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 8.462; 2009 IF: 7.328
	Call Number	UA @ lucian @ c:irua:80574			Serial	488
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	Author	Connolly, M.R.; Milošević, M.V.; Bending, S.J.; Clem, J.R.; Tamegai, T.
	Title	Continuum vs. discrete flux behaviour in large mesoscopic Bi₂Sr₂CaCu₂O_8+\delta disks			Type	A1 Journal article
	Year	2009	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	85	Issue	1	Pages	17008,1-17008,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Scanning Hall probe and local Hall magnetometry measurements have been used to investigate flux distributions in large mesoscopic superconducting disks with sizes that lie near the crossover between the bulk and mesoscopic vortex regimes. Results obtained by directly mapping the magnetic induction profiles of the disks at different applied fields can be quite successfully fitted to analytic models which assume a continuous distribution of flux in the sample. At low fields, however, we do observe clear signatures of the underlying discrete vortex structure and can resolve the characteristic mesoscopic compression of vortex clusters in increasing magnetic fields. Even at higher fields, where single-vortex resolution is lost, we are still able to track configurational changes in the vortex patterns, since competing vortex orders impose unmistakable signatures on “local” magnetisation curves as a function of the applied field. Our observations are in excellent agreement with molecular-dynamics numerical simulations which lead us to a natural definition of the lengthscale for the crossover between discrete and continuum behaviours in our system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000263692500029	Publication Date	2009-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0295-5075;1286-4854;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.957	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 1.957; 2009 IF: 2.893
	Call Number	UA @ lucian @ c:irua:76306			Serial	495
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	Author	Kerner, C.; Hackens, B.; Golubović, D.S.; Poli, S.; Faniel, S.; Magnus, W.; Schoenmaker, W.; Bayot, V.; Maes, H.
	Title	Control and readout of current-induced magnetic flux quantization in a superconducting transformer			Type	A1 Journal article
	Year	2009	Publication	Superconductor science and technology	Abbreviated Journal	Supercond Sci Tech
	Volume	22	Issue	2	Pages	025001,1-025001,4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We demonstrate a simple and robust method for inducing and detecting changes of magnetic flux quantization in the absence of an externally applied magnetic field. In our device, an isolated ring is interconnected with two access loops via permalloy cores, forming a superconducting transformer. By applying and tuning a direct current at the first access loop, the number of flux quanta trapped in the isolated ring is modified without the aid of an external field. The flux state of the isolated ring is simply detected by recording the evolution of the critical current of the second access loop.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000262786000003	Publication Date	2008-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-2048;1361-6668;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.878	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.878; 2009 IF: 2.694
	Call Number	UA @ lucian @ c:irua:76001			Serial	497
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	Author	Abakumov, A.M.; King, G.; Laurinavichute, V.K.; Rozova, M.G.; Woodward, P.M.; Antipov, E.V.
	Title	The crystal structure of \alpha-K₃AIF₆: elpasolites and double perovskites with broken corner-sharing connectivity of the octahedral framework			Type	A1 Journal article
	Year	2009	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	48	Issue	19	Pages	9336-9344
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The crystal structure of α-K3AlF6 was solved and refined from a combination of powder X-ray and neutron diffraction data (a = 18.8385(3)Å, c = 33.9644(6)Å, S.G. I41/a, Z = 80, RP(X-ray) = 0.037, RP(neutron) = 0.053). The crystal structure is of the A2BB′X6 elpasolite type with the a = b ≈ ae√5, c = 4ae superstructure (ae, parameter of the elpasolite subcell) and rock-salt-type ordering of the K and Al cations over the B and B′ positions, respectively. The remarkable feature of α-K3AlF6 is a rotation of 2/5 of the AlF6 octahedra by π/4 around one of the crystal axes of the elpasolite subcell, coinciding with the 4-fold symmetry axes of the AlF6 octahedra. The rotation of the AlF6 octahedra replaces the corner-sharing between the K and Al polyhedra by edge-sharing, resulting in an increase of coordination numbers of the K cations at the B positions up to 7 and 8. Due to significant deformations of the K polyhedra, the corner-sharing connectivity of the octahedral elpasolite framework is broken and the rotations of the AlF6 octahedra do not have a cooperative character. Elpasolites and double perovskites with similar structural organization are discussed. The difference in ionic radii of the B and B′ cations as well as the tolerance factor are proposed to be the parameters governing the formation of elpasolites and double perovskites with broken corner-sharing connectivity of the octahedral framework.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000270091000039	Publication Date	2009-09-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669;1520-510X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 4.857; 2009 IF: 4.657
	Call Number	UA @ lucian @ c:irua:79733			Serial	568
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