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	Author	Adjizian, J.J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A.A.; Snyders, R.; Gengler, R.Y.N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C.P.;
	Title	Platinum and palladium on carbon nanotubes : experimental and theoretical studies			Type	A1 Journal article
	Year	2013	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
	Volume	571	Issue		Pages	44-48
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization act as nucleation sites for metal nanoparticles. Analysis of the C1s core level spectra reveals that there is no covalent bonding between the Pt or Pd atoms and the CNT surface. Unlike other transition metals such as titanium and copper, neither Pd nor Pt show strong oxygen interaction or surface oxygen scavenging behaviour.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000319109900007	Publication Date	2013-04-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2614;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.815	Times cited	23	Open Access
	Notes	Countatoms; Cost			Approved	Most recent IF: 1.815; 2013 IF: 1.991
	Call Number	UA @ lucian @ c:irua:108706			Serial	2650
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	Author	Mahieu, S.; Ghekiere, P.; de Winter, G.; Depla, D.; de Gryse, R.; Lebedev, O.I.; Van Tendeloo, G.
	Title	Influence of the Ar/O₂ ratio on the growth and biaxial alignment of yttria stabilized zirconia layers during reactive unbalanced magnetron sputtering			Type	A1 Journal article
	Year	2005	Publication	Thin solid films : an international journal on the science and technology of thin and thick films	Abbreviated Journal	Thin Solid Films
	Volume	484	Issue		Pages	18-25
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000230045900003	Publication Date	2005-03-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0040-6090;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.879	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 1.879; 2005 IF: 1.569
	Call Number	UA @ lucian @ c:irua:54879			Serial	1656
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	Author	Kaminsky, F.V.; Ryabchikov, I.D.; McCammon, C.A.; Longo, M.; Abakumov, A.M.; Turner, S.; Heidari, H.
	Title	Oxidation potential in the Earth's lower mantle as recorded by ferropericlase inclusions in diamond			Type	A1 Journal article
	Year	2015	Publication	Earth and planetary science letters	Abbreviated Journal	Earth Planet Sc Lett
	Volume	417	Issue	417	Pages	49-56
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Ferropericlase (fPer) inclusions from kimberlitic lower-mantle diamonds recovered in the Juina area, Mato Grosso State, Brazil were analyzed with transmission electron microscopy, electron energy-loss spectroscopy and the flank method. The presence of exsolved non-stoichiometric Fe3+-enriched clusters, varying in size from 1-2 nm to 10-15 nm and comprising similar to 3.64 vol.% of fPer was established. The oxidation conditions necessary for fPer formation within the uppermost lower mantle (P = 25 GPa, T = 1960 K) vary over a wide range: Delta log f(o2) (IW) from 1.58 to 7.76 (Delta = 6.2), reaching the fayalite-magnetite-quartz (FMQ) oxygen buffer position. This agrees with the identification of carbonates and free silica among inclusions within lower-mantle Juina diamonds. On the other hand, at the base of the lower mantle Delta log f(o2) values may lie at and below the iron-wustite (IW) oxygen buffer. Hence, the variations of Delta log f(o2) values within the entire sequence of the lower mantle may reach ten logarithmic units, varying from the IW buffer to the FMQ buffer values. The similarity between lower- and upper-mantle redox conditions supports whole mantle convection, as already suggested on the basis of nitrogen and carbon isotopic compositions in lower- and upper-mantle diamonds. The mechanisms responsible for redox differentiation in the lower mantle may include subduction of oxidized crustal material, mechanical separation of metallic phase(s) and silicate-oxide mineral assemblages enriched in ferric iron, as well as transfer of fused silicate-oxide material presumably also enriched in ferric iron through the mantle. (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000351799400006	Publication Date	2015-03-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0012-821X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.409	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 4.409; 2015 IF: 4.734
	Call Number	c:irua:125451			Serial	2539
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	Author	Baguer, N.; Georgieva, V.; Calderin, L.; Todorov, I.T.; van Gils, S.; Bogaerts, A.
	Title	Study of the nucleation and growth of TiO₂ and ZnO thin films by means of molecular dynamics simulations			Type	A1 Journal article
	Year	2009	Publication	Journal of crystal growth	Abbreviated Journal	J Cryst Growth
	Volume	311	Issue	16	Pages	4034-4043
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The nucleation and growth of titanium dioxide (TiO2) and zinc oxide (ZnO) thin films on Fe2O3 (hematite), Al2O3 (á-alumina) and SiO2 (á-quartz) are studied by molecular dynamics simulations. The results show the formation of a strong interface region between the substrate and the film in the six systems studied here. A combination of polycrystalline and amorphous phases are observed in the TiO2 films grown on the three substrates. ZnO deposition on the Fe2O3 and Al2O3 crystals yields a monocrystalline film growth. The ZnO film deposited on the SiO2 crystal exhibits less crystallinity. The simulation results are compared with experimental results available in the literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000269580100012	Publication Date	2009-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-0248;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.751	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 1.751; 2009 IF: 1.534
	Call Number	UA @ lucian @ c:irua:77453			Serial	3338
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	Author	Rather, J.A.; Pilehvar, S.; De Wael, K.
	Title	A biosensor fabricated by incorporation of a redox mediator into a carbon nanotube/nafion composite for tyrosinase immobilization : detection of matairesinol, an endocrine disruptor			Type	A1 Journal article
	Year	2013	Publication	The analyst	Abbreviated Journal	Analyst
	Volume	238	Issue		Pages	204-210
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	An electrochemical matairesinol biosensor was fabricated by immobilizing tyrosinase on a poly(thionine)/nafion/multi-walled carbon nanotube composite film. A polymeric film of the redox dye thionine enables the stable immobilization of tyrosinase while acting as a mediator for the enzymatic process has been incorporated into the carbon nanotube/nafion composite film. The immobilization method is based on crosslinking of the tyrosinase layer with an electropolymerized film of poly(thionine). The good homogenization of the electron conductor CNTs in the integrated films provides the possibility of a three-dimensional electron conductive network. The biosensor was characterized by electrochemical impedance spectroscopy and electrochemical characterization. The composite electrode exhibits catalytic activity, high sensitivity, stability and is applicable over a wide range of concentrations from 180 nM to 4.33 μM with a detection limit (LOD) of 37 nM. The obtained results suggest that the developed sensor can be successfully used for the determination of phenolic endocrine disruptors over a concentration range covering their environmental levels.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000311823200025	Publication Date	2012-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2654	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.885	Times cited	23	Open Access
	Notes	; The authors are highly thankful for the mobility grant (Non-Europe Postdoc Fellowship) for one of the authors (Jahangir Ahmad Rather) supported by the Belgian Federal Science Policy (Belspo) co-funded by the Marie Curie Actions from the European Commission. ;			Approved	Most recent IF: 3.885; 2013 IF: 3.906
	Call Number	UA @ admin @ c:irua:101648			Serial	5490
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	Author	Major, L.; Tirry, W.; Van Tendeloo, G.
	Title	Microstructure and defect characterization at interfaces in TiN/CrN multilayer coatings			Type	A1 Journal article
	Year	2008	Publication	Surface and coatings technology	Abbreviated Journal	Surf Coat Tech
	Volume	202	Issue	24	Pages	6075-6080
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Microstructures of TiN/CrN multilayer coatings deposited on austenite steel (Cr Ni 18 8) by pulsed laser deposition (PLD) are characterized using transmission electron microscopy while their mechanical properties were assessed in a ball-on-disk test. All coatings have the same total thickness of about 1 ìm. The individual layers show a highly defective columnar structure, which is characterized by conventional electron microscopy (TEM) as well as by high resolution TEM. These techniques, combined with measurements of the local chemical composition through EDS prove that PLD allows to produce fully separated CrN and TiN layers. The friction, and consequently the wear, are lowered by increasing the total number of layers in the coating.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000260267100042	Publication Date	2008-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0257-8972;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.589	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 2.589; 2008 IF: 1.860
	Call Number	UA @ lucian @ c:irua:76614			Serial	2049
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	Author	Alekseeva, A.M.; Abakumov, A.M.; Rozova, M.G.; Antipov, E.V.; Hadermann, J.
	Title	Synthesis and crystal structure of the Sr₂MnGa(O,F)₆ oxyfluorides			Type	A1 Journal article
	Year	2004	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	177	Issue		Pages	731-738
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000220513000016	Publication Date	2003-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.299	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 2.299; 2004 IF: 1.815
	Call Number	UA @ lucian @ c:irua:43874			Serial	3431
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	Author	Bernaerts, D.; Amelinckx, S.; Van Tendeloo, G.; van Landuyt, J.
	Title	Microstructure and formation mechanisms of cylindrical and conical scrolls of the misfit layer compounds PbNb_nS_2n+1			Type	A1 Journal article
	Year	1997	Publication	Journal of crystal growth	Abbreviated Journal	J Cryst Growth
	Volume	172	Issue		Pages	433-439
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	A1997WL65300019	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-0248	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.751	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 1.751; 1997 IF: 1.259
	Call Number	UA @ lucian @ c:irua:21405			Serial	2051
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	Author	McCalla, E.; Prakash, A.S.; Berg, E.; Saubanere, M.; Abakumov, A.M.; Foix, D.; Klobes, B.; Sougrati, M.T.; Rousse, G.; Lepoivre, F.; Mariyappan, S.; Doublet, M.L.; Gonbeau, D.; Novak, P.; Van Tendeloo, G.; Hermann, R.P.; Tarascon, J.M.;
	Title	Reversible Li-intercalation through oxygen reactivity in Li-rich Li-Fe-Te oxide materials			Type	A1 Journal article
	Year	2015	Publication	Journal of the electrochemical society	Abbreviated Journal	J Electrochem Soc
	Volume	162	Issue	162	Pages	A1341-A1351
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Lithium-rich oxides are a promising class of positive electrode materials for next generation lithium-ion batteries, and oxygen plays a prominent role during electrochemical cycling either by forming peroxo-like species and/or by irreversibly forming oxygen gas during first charge. Here, we present Li-Fe-Te-O materials which show a tremendous amount of oxygen gas release. This oxygen release accounts for nearly all the capacity during the first charge and results in vacancies as seen by transmission electron microscopy. There is no oxidation of either metal during charge but significant changes in their environments. These changes are particularly extreme for tellurium. XRD and neutron powder diffraction both show limited Changes during cycling and no appreciable change in lattice parameters. A density functional theory study of this material is performed and demonstrates that the holes created on some of the oxygen atoms upon oxidation are partially stabilized through the formation of shorter O-O bonds, i.e. (O-2)(n-) species which on further delithiation show a spontaneous O-2 de-coordination from the cationic network and migration to the now empty lithium layer. The rate limiting step during charge is undoubtedly the diffusion of oxygen either out along the lithium layer or via columns of oxygen atoms. (C) 2015 The Electrochemical Society. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000355643700030	Publication Date	2015-04-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-4651;1945-7111;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.259	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 3.259; 2015 IF: 3.266
	Call Number	c:irua:126445			Serial	2903
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	Author	Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
	Title	Interactions of plasma species on nickel catalysts : a reactive molecular dynamics study on the influence of temperature and surface structure			Type	A1 Journal article
	Year	2014	Publication	Applied catalysis : B : environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	154	Issue		Pages	1-8
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Methane reforming by plasma catalysis is a complex process that is far from understood. It requires a multidisciplinary approach which ideally takes into account all effects from the plasma on the catalyst, and vice versa. In this contribution, we focus on the interactions of CHx (x = {1,2,3}) radicals that are created in the plasma with several nickel catalyst surfaces. To this end, we perform reactive molecular dynamics simulations, based on the ReaxFF potential, in a wide temperature range of 4001600 K. First, we focus on the H2 formation as a function of temperature and surface structure. We observe that substantial H2 formation is obtained at 1400 K and above, while the role of the surface structure seems limited. Indeed, in the initial stage, the type of nickel surface influences the CH bond breaking efficiency of adsorbed radicals; however, the continuous carbon diffusion into the surface gradually diminishes the surface crystallinity and therefore reduces the effect of surface structure on the H2 formation probability. Furthermore, we have also investigated to what extent the species adsorbed on the catalyst surface can participate in surface reactions more in general, for the various surface structures and as a function of temperature. These results are part of the ongoing research on the methane reforming by plasma catalysis, a highly interesting yet complex alternative to conventional reforming processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000335098800001	Publication Date	2014-02-06
	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	23	Open Access
	Notes				Approved	Most recent IF: 9.446; 2014 IF: 7.435
	Call Number	UA @ lucian @ c:irua:114607			Serial	1686
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	Author	Berdiyorov, G.R.; El-Mellouhi, F.; Madjet, M.E.; Alharbi, F.H.; Peeters, F.M.; Kais, S.
	Title	Effect of halide-mixing on the electronic transport properties of organometallic perovskites			Type	A1 Journal article
	Year	2016	Publication	Solar energy materials and solar cells T2 – 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO	Abbreviated Journal	Sol Energ Mat Sol C
	Volume	148	Issue	148	Pages	2-10
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples. (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Elsevier science bv	Place of Publication	Amsterdam	Editor
	Language		Wos	000371944500002	Publication Date	2015-12-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0248	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.784	Times cited	23	Open Access
	Notes	; ;			Approved	Most recent IF: 4.784
	Call Number	UA @ lucian @ c:irua:133150			Serial	4165
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	Author	Monico, L.; Janssens, K.; Cotte, M.; Sorace, L.; Vanmeert, F.; Brunetti, B.G.; Miliani, C.
	Title	Chromium speciation methods and infrared spectroscopy for studying the chemical reactivity of lead chromate-based pigments in oil medium			Type	A1 Journal article
	Year	2016	Publication	Microchemical journal T2 – TECHNART Conference, APR 27-30, 2015, Catania, ITALY	Abbreviated Journal	Microchem J
	Volume	124	Issue		Pages	272-282
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Environmental factors, such as light, humidity and temperature are triggering agents for the alteration of organic and/or inorganic constituents of oil paintings. The oxidation of the organic material is favored by increasing of relative humidity and temperature, whereas processes involving changes of the oxidation states of a number of inorganic pigments (e.g., vermilion, cadmium yellows, zinc yellows, chrome yellows) are mainly activated by light-exposure. In view of the optimization of the long-term conservation and restoration strategies of paintings it is of relevant interest to establish the consequences of thermal parameters (temperature and relative humidity) on the chemical/photochemical-reactivity and the nature of the alteration products of light sensitive-pigments in oil medium. To this aim here we propose a multi-method analytical approach based on the combination of diffuse reflectance UV-Vis, FTIR, synchrotron radiation (SR)-based micro X-ray fluorescence (mu-XRF)/micro-X-ray absorption neat edge structure ()CANES) and electron paramagnetic resonance (EPR) spectroscopies for studying the effects of different relative humidity conditions before and after light exposure on the reactivity of a series of lead chromate-based pigments [such as PbCrO4 center dot PbO (monoclinic), PbCrO4 (monoclinic) and PbCr0.2S0.8O4 (orthorhombic)] in an oil medium. The investigation of paint models was also compared to that of a late 19th century historical orthorhombic PbCr0.4S0.6O4 oil paint. Diffuse reflectance UV-Vis and FTIR spectroscopies were used to obtain information associated with chromatic changes and the formation of organo-metal degradation products at the paint surface. SR-based Cr K-edge mu-XANES/mu-XRF mapping analysis and EPR spectroscopy were employed in a complementary fashion to determine the amount, nature and distribution of Cr(III) and Cr(V)-based alteration compounds within the paints with micrometric spatial resolution. Under the employed thermal aging conditions, lead(II)-carboxylates and reduced Cr-compounds (in abundance of up to about 35% at the surface) have been identified in the lead chromate-based paints. The tendency of chromates to become reduced increased with increasing moisture levels and was favored for the orthorhombic PbCr0.2S0.8O4 compounds. The redox process gave rise to the formation of Cr(V)-species in relative amount much higher than that was formed in the equivalent paint which was exposed only to light. After light-exposure of the thermally aged paints, compounds ascribable to the oxidation of the organic binder were detected for all the types of pigments. Nevertheless, the previous thermal treatment increased the tendency toward photo-reduction of only the PbCr0.2S0.8O4 pigment. For this light-sensitive compound, the thickness variation of the reduced Cr-rich (ca. 70%) photo-alteration layer with moisture levels could be ascribed to a surface passivation phenomenon that had already occurred before photochemical aging. (C) 2015 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000367755600042	Publication Date	2015-09-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.034	Times cited	23	Open Access
	Notes	; ;			Approved	Most recent IF: 3.034
	Call Number	UA @ admin @ c:irua:131099			Serial	5519
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	Author	Geenen, F.A.; van Stiphout, K.; Nanakoudis, A.; Bals, S.; Vantomme, A.; Jordan-Sweet, J.; Lavoie, C.; Detavernier, C.
	Title	Controlling the formation and stability of ultra-thin nickel silicides : an alloying strategy for preventing agglomeration			Type	A1 Journal article
	Year	2018	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	123	Issue	123	Pages	075303
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The electrical contact of the source and drain regions in state-of-the-art CMOS transistors is nowadays facilitated through NiSi, which is often alloyed with Pt in order to avoid morphological agglomeration of the silicide film. However, the solid-state reaction between as-deposited Ni and the Si substrate exhibits a peculiar change for as-deposited Ni films thinner than a critical thickness of t(c) = 5 nm. Whereas thicker films form polycrystalline NiSi upon annealing above 450 degrees C, thinner films form epitaxial NiSi2 films that exhibit a high resistance toward agglomeration. For industrial applications, it is therefore of utmost importance to assess the critical thickness with high certainty and find novel methodologies to either increase or decrease its value, depending on the aimed silicide formation. This paper investigates Ni films between 0 and 15 nm initial thickness by use of “thickness gradients,” which provide semi-continuous information on silicide formation and stability as a function of as-deposited layer thickness. The alloying of these Ni layers with 10% Al, Co, Ge, Pd, or Pt renders a significant change in the phase sequence as a function of thickness and dependent on the alloying element. The addition of these ternary impurities therefore changes the critical thickness t(c). The results are discussed in the framework of classical nucleation theory. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000425807400018	Publication Date	2018-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	23	Open Access	OpenAccess
	Notes	; The authors acknowledge the FWO Vlaanderen, the Hercules Foundation, and BOF-UGent (GOA 01G01513) for providing financial support for this work. This research used resources of the National Synchrotron Light Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-AC02-98CH10886. ;			Approved	Most recent IF: 2.068
	Call Number	UA @ lucian @ c:irua:149912UA @ admin @ c:irua:149912			Serial	4929
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	Author	Ban, V.; Soloninin, A.V.; Skripov, A.V.; Hadermann, J.; Abakumov, A.; Filinchuk, Y.
	Title	Pressure-Collapsed Amorphous Mg(BH4)(2): An Ultradense Complex Hydride Showing a Reversible Transition to the Porous Framework			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	40	Pages	23402-23408
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Hydrogen-storage properties of complex hydrides depend of their form, such as a polymorphic form or an eutectic mixture. This Paper reports on an easy and reproducible way to synthesize a new stable form of magnesium borohydride by pressure-induced collapse of the porous gamma-Mg(BH4)(2). This amorphous complex hydride was investigated by temperature-programmed synchrotron X-ray diffraction (SXRD), transmission electron microscopy (TEM), thermogravimetric analysis, differential scanning calorimetry analysis, and Raman spectroscopy, and the dynamics of the BH4 reorientation was studied by spinlattice relaxation NMR spectroscopy. No long-range order is observed in the lattice region by Raman spectroscopy, while the internal vibration modes of the BH4 groups are the same as in the crystalline state. A hump at 4.9 angstrom in the SXRD pattern suggests the presence of nearly linear MgBH4 Mg fragments constituting all the known crystalline polymorphs of Mg(BH4)(2), which are essentially frameworks built of tetrahedral Mg nodes and linear BH4 linkers. TEM shows that the pressure-collapsed phase is amorphous down to the nanoscale, but surprisingly, SXRD reveals a transition at similar to 90 degrees C from the dense amorphous state (density of 0.98 g/cm(3)) back to the porous ? phase having only 0.55 g/cm(3) crystal density. The crystallization is slightly exothermic, with the enthalpy of -4.3 kJ/mol. The volumetric hydrogen density of the amorphous form is 145 g/L, one of the highest among hydrides. Remarkably, this form of Mg(BH4)2 has different reactivity compared to the crystalline forms. The parameters of the reorientational motion of BH4 groups in the amorphous Mg(BH4)(2) found from NMR measurements differ significantly from those in the known crystalline forms. The behavior of the nuclear spinlattice relaxation rates can be described in terms of a Gaussian distribution of the activation energies centered on 234 +/- 9 meV with the dispersion of 100 +/- 10 meV.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000343016800067	Publication Date	2014-09-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:121113			Serial	2711
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	Author	Shpanchenko, R.V.; Nistor, L.; Van Tendeloo, G.; van Landuyt, J.; Amelinckx, S.
	Title	Structural studies on new ternary oxides Ba₈Ta₄Ti₃O₂₄ and Ba₁₀Ta_7.04Ti_1.2O₃₀			Type	A1 Journal article
	Year	1995	Publication	Journal of solid state chemistry	Abbreviated Journal	J Solid State Chem
	Volume	114	Issue	2	Pages	560-574
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The ternary oxides Ba8Ta4Ti3O24 and Ba10Ta7.04Ti1.2O30 were synthesized and their crystal structures and defects were studied by means of X-ray powder diffraction, electron diffraction, and high resolution electron microscopy. The crystal structure of Ba8Ta4Ti3O24 is based on the 8H (cchc)(2) close-packed stacking (a 10.0314 Angstrom, c = 18.869 Angstrom, SG P6(3)/mcm, Z = 3) and that of Ba10Ta7.04Ti1.2O30 and on the 10H (cchcc)(2) close-packed stacking (a = 5.7981 Angstrom, c = 23.755 Angstrom, SG P6(3)/mmc, Z = 1) of BaO3 layers. The structural refinements gave the following values for the R factors for Ba8Ta4Ti3O24 (Ba10Ta7.04Ti1.2O30) R(I) = 0.041 (0.039), R(P) = 0.108 (0.118), and R(wP) = 0.094 (0.099). The main feature of both structures is the presence of two types of face-sharing octahedra (FSO) with different occupancies by Ta atoms, Ti atoms, and vacancies, which results in the formation of a superstructure. It was shown that in the Ba8Ta4Ti3O24 structure these pairs of FSO occur in an ordered fashion and in the Ba10Ta7.04Ti1.2O30 structure in a disordered fashion. The existence of the wide range of solid solutions was shown to be also a consequence of the presence of one of the two types of face-sharing octahedra. (C) 1995 Academic Press, Inc,
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	A1995QH33100040	Publication Date	2002-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-4596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.133	Times cited	23	Open Access
	Notes				Approved
	Call Number	UA @ lucian @ c:irua:13289			Serial	3261
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	Author	da Silva, A.L.C.; Candido, L.; Teixeira Rabelo, J.N.; Hai, G.-Q.; Peeters, F.M.
	Title	Anharmonic effects on thermodynamic properties of a graphene monolayer			Type	A1 Journal article
	Year	2014	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	107	Issue	5	Pages	56004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We extend the unsymmetrized self-consistent-field method (USF) for anharmonic crystals to layered non-Bravais crystals to investigate structural, dynamical and thermodynamic properties of a free-standing graphene monolayer. In this theory, the main anharmonicity of the crystal lattice has been included and the quantum corrections are taken into account in an h-expansion for the one-particle density matrix. The obtained result for the thermal expansion coefficient (TEC) of graphene shows a strong temperature dependence and agrees with experimental results by Bao et al. (Nat. Nanotechnol., 4 (2009) 562). The obtained value of TEC at room temperature (300 K) is -6.4 x 10(- 6) K- 1 and it becomes positive for T > T-alpha = 358K. We find that quantum effects are significant for T < 1000 K. The interatomic distance, effective amplitudes of the graphene lattice vibrations, adiabatic and isothermal bulk moduli, isobaric and isochoric heat capacities are also calculated and their temperature dependences are determined. Copyright (C) EPLA, 2014
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000341559900020	Publication Date	2014-09-05
	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	23	Open Access
	Notes	; This research was supported by the Brazilian agencies CNPq, FAPEG and FAPESP, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 1.957; 2014 IF: 2.095
	Call Number	UA @ lucian @ c:irua:119289			Serial	118
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	Author	Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J.
	Title	Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials			Type	A1 Journal article
	Year	2002	Publication	The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical	Abbreviated Journal	J Phys Chem B
	Volume	106	Issue		Pages	4470-4476
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000175356900019	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1520-6106;1520-5207;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.177	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 3.177; 2002 IF: 3.611
	Call Number	UA @ lucian @ c:irua:46279			Serial	1811
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	Author	Meynen, V.; Cool, P.; Vansant, E.F.; Kortunov, P.; Grinberg, F.; Kärger, J.; Mertens, M.; Lebedev, O.I.; Van Tendeloo, G.
	Title	Deposition of vanadium silicalite-1 nanoparticles on SBA-15 materials: structural and transport characteristics of SBA-VS-15			Type	A1 Journal article
	Year	2007	Publication	Microporous and mesoporous materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	99	Issue	1/2	Pages	14-22
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000243845200003	Publication Date	2006-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	23	Open Access
	Notes	FWO; GOA; Inside-Pores NoE (FP-EU)			Approved	Most recent IF: 3.615; 2007 IF: 2.210
	Call Number	UA @ lucian @ c:irua:61567			Serial	647
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	Author	Yagmurcukardes, M.; Ozen, S.; Iyikanat, F.; Peeters, F.M.; Sahin, H.
	Title	Raman fingerprint of stacking order in HfS2-Ca(OH)(2) heterobilayer			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	20	Pages	205405
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using density functional theory-based first-principles calculations, we investigate the stacking order dependence of the electronic and vibrational properties of HfS2-Ca(OH)(2) heterobilayer structures. It is shown that while the different stacking types exhibit similar electronic and optical properties, they are distinguishable from each other in terms of their vibrational properties. Our findings on the vibrational properties are the following: (i) from the interlayer shear (SM) and layer breathing (LBM) modes we are able to deduce the AB' stacking order, (ii) in addition, the AB' stacking type can also be identified via the phonon softening of E-g(I) and A(g)(III) modes which harden in the other two stacking types, and (iii) importantly, the ultrahigh frequency regime possesses distinctive properties from which we can distinguish between all stacking types. Moreover, the differences in optical and vibrational properties of various stacking types are driven by two physical effects, induced biaxial strain on the layers and the layer-layer interaction. Our results reveal that with both the phonon frequencies and corresponding activities, the Raman spectrum possesses distinctive properties for monitoring the stacking type in novel vertical heterostructures constructed by alkaline-earth-metal hydroxides.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000467387800010	Publication Date	2019-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	23	Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the Project No. 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:160334			Serial	5226
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	Author	Saniz, R.; Dixit, H.; Lamoen, D.; Partoens, B.
	Title	Quasiparticle energies and uniaxial pressure effects on the properties of SnO₂			Type	A1 Journal article
	Year	2010	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	97	Issue		Pages	261901-261901,3
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000285768100015	Publication Date	2010-12-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	23	Open Access
	Notes	Iwt; Fwo; Bof-Noi			Approved	Most recent IF: 3.411; 2010 IF: 3.841
	Call Number	UA @ lucian @ c:irua:85759			Serial	2803
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	Author	Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V.
	Title	Advanced first-principles theory of superconductivity including both lattice vibrations and spin fluctuations : the case of FeB₄			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	1	Pages	014503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('We present an advanced method to study spin fluctuations in superconductors quantitatively and entirely from first principles. This method can be generally applied to materials where electron-phonon coupling and spin fluctuations coexist. We employ it here to examine the recently synthesized superconductor iron tetraboride (FeB4) with experimental T-c similar to 2.4 K [H. Gou et al., Phys. Rev. Lett, 111, 157002 (2013)]. We prove that FeB4 is particularly prone to ferromagnetic spin fluctuations due to the presence of iron, resulting in a large Stoner interaction strength, I = 1.5 eV, as calculated from first principles. The other important factor is its Fermi surface that consists of three separate sheets, among which two are nested ellipsoids. The resulting susceptibility has a ferromagnetic peak around q = 0, from which we calculated the repulsive interaction between Cooper pair electrons using the random phase approximation. Subsequently, we combined the electron-phonon interaction calculated from first principles with the spin fluctuation interaction in fully anisotropic Eliashberg theory calculations. We show that the resulting superconducting gap spectrum is conventional, yet very strongly depleted due to coupling to the spin fluctuations. The critical temperature decreases from T-c = 41 K, if they are not taken into account, to T-c = 1.7 K, in good agreement with the experimental value.'));
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000419229100004	Publication Date	2018-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	23	Open Access
	Notes	; This work was supported by TOPBOF-UAntwerp, Research Foundation Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation Flanders (FWO) and the Flemish Government-department EWI. Anisotropic Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:148447UA @ admin @ c:irua:148447			Serial	4866
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	Author	Satarifard, V.; Mousaei, M.; Hadadi, F.; Dix, J.; Sobrino Fernández, M.; Carbone, P.; Beheshtian, J.; Peeters, F.M.; Neek-Amal, M.
	Title	Reversible structural transition in nanoconfined ice			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	064105
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H = 6,7 angstrom. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H = 8,9 angstrom. The lattice constant (2.5-2.6 angstrom) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 angstrom. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393943300005	Publication Date	2017-02-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	23	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:141994			Serial	4558
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	Author	Clark, L.; Béché, A.; Guzzinati, G.; Verbeeck, J.
	Title	Quantitative measurement of orbital angular momentum in electron microscopy			Type	A1 Journal article
	Year	2014	Publication	Physical review : A : atomic, molecular and optical physics	Abbreviated Journal	Phys Rev A
	Volume	89	Issue	5	Pages	053818
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Electron vortex beams have been predicted to enable atomic scale magnetic information measurement, via transfer of orbital angular momentum. Research so far has focused on developing production techniques and applications of these beams. However, methods to measure the outgoing orbital angular momentum distribution are also a crucial requirement towards this goal. Here, we use a method to obtain the orbital angular momentum decomposition of an electron beam, using a multipinhole interferometer. We demonstrate both its ability to accurately measure orbital angular momentum distribution, and its experimental limitations when used in a transmission electron microscope.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000335826300012	Publication Date	2014-05-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1050-2947;1094-1622;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.925	Times cited	23	Open Access
	Notes	7th Framework Program (FP7); ERC Starting Grant No. 278510- VORTEX 7th Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). 7th Framework Program (FP7), ERC Grant No. 246791- COUNTATOMS. SP – 053818-1; esteem2jra3 ECASJO;			Approved	Most recent IF: 2.925; 2014 IF: 2.808
	Call Number	UA @ lucian @ c:irua:117093UA @ admin @ c:irua:117093			Serial	2758
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	Author	Zhao, H.J.; Misko, V.R.; Peeters, F.M.
	Title	Dynamics of self-organized driven particles with competing range interaction			Type	A1 Journal article
	Year	2013	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	88	Issue	2	Pages	022914-22917
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Nonequilibrium self-organized patterns formed by particles interacting through competing range interaction are driven over a substrate by an external force. We show that, with increasing driving force, the preexisted static patterns evolve into dynamic patterns either via disordered phase or depinned patterns or via the formation of nonequilibrium stripes. Strikingly, the stripes are formed either in the direction of the driving force or in the transverse direction, depending on the pinning strength. The revealed dynamical patterns are summarized in a dynamical phase diagram.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000323333000014	Publication Date	2013-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	23	Open Access
	Notes	; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 2.366; 2013 IF: 2.326
	Call Number	UA @ lucian @ c:irua:110743			Serial	783
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	Author	Croitoru, M.D.; Shanenko, A.A.; Kaun, C.C.; Peeters, F.M.
	Title	Metallic nanograins : spatially nonuniform pairing induced by quantum confinement			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	21	Pages	214509-214509,12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It is well known that the formation of discrete electron levels strongly influences the pairing in metallic nanograins. Here, we focus on another effect of quantum confinement in superconducting grains that was not studied previously, i.e., spatially nonuniform pairing. This effect is very significant when single-electron levels form bunches and/or a kind of shell structure. We find that, in highly symmetric grains, the order parameter can exhibit variations with position by an order of magnitude. Nonuniform pairing is closely related to a quantum-confinement-induced modification of the pairing-interaction matrix elements and size-dependent pinning of the chemical potential to groups of degenerate or nearly degenerate levels. For illustrative purposes, we consider spherical metallic nanograins and also rectangular shapes. We show that the relevant matrix elements are, as a rule, enhanced in the presence of quantum confinement, which favors spatial variations of the order parameter, compensating the corresponding energy cost. The size-dependent pinning of the chemical potential further increases the spatial variation of the pair condensate. The role of nonuniform pairing is smaller in less symmetric confining geometries and/or in the presence of disorder. However, it always remains of importance when the energy spacing between discrete electron levels δ is approaching the scale of the bulk gap ΔB, i.e., δ>0.10.2 ΔB.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000291310000006	Publication Date	2011-06-06
	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	23	Open Access
	Notes	; This work was supported by the Alexander von Humboldt Foundation, the Flemish Science Foundation (FWO-VI), and the Belgian Science Policy (IAP). M. D. C. acknowledges support of the European Community under a Marie Curie IEF Action (Grant Agreement No. PIEF-GA-2009-235486-ScQSR). ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:90081			Serial	2010
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	Author	Kishore, V.V.R.; Partoens, B.; Peeters, F.M.
	Title	Electronic structure and optical absorption of GaAs/Al_xGa_1-xAs and Al_xGa_1-xAs/GaAs core-shell nanowires			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	23	Pages	235425-235425,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic structure of GaAs/AlxGa1−xAs and AlxGa1−xAs/GaAs core-shell nanowires grown in the [001] direction is studied. The k⋅p method with the 6×6 Kohn-Lüttinger Hamiltonian, taking into account the split-off band is used. The variation in the energy level dispersion, the spinor contribution to the ground state and the optical interband absorption are studied. For some range of parameters the top of the valence band exhibits a camelback structure which results in an extra peak in the optical absorption.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286769100008	Publication Date	2010-12-14
	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	23	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:86911			Serial	1010
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	Author	Fedina, L.; Gutakovskii, A.; Aseev, A.; van Landuyt, J.; Vanhellemont, J.
	Title	On the mechanism of {111}-defect formation in silicon studies by in situ electrin irradiation in a high resolution electron microscope			Type	A1 Journal article
	Year	1998	Publication	Philosophical magazine: A: physics of condensed matter: defects and mechanical properties	Abbreviated Journal	Philos Mag A
	Volume	77	Issue	2	Pages	423-435
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000071976400010	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0141-8610; 1364-2804	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	23	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:29671			Serial	2440
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	Author	Verberck, B.; Michel, K.H.
	Title	Nanotube field and orientational properties of C₇₀ molecules in carbon nanotubes			Type	A1 Journal article
	Year	2007	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	75	Issue	4	Pages	045419,1-14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The orientation of a C(70) fullerene molecule encapsulated in a single-walled carbon nanotube (SWCNT) depends on the tube radius. First we confirm that chirality effects do not affect the orientation as well by comparing discrete atomistic calculations with the results of a continuous tube approximation for a variety of SWCNTs. The molecular and the tube symmetry are exploited by using symmetry-adapted rotator functions. We accurately determine the optimal molecular orientation as a function of the tube radius; for low (less than or similar to 7 A) and high (greater than or similar to 7.2 A) tube radii, lying and standing molecular orientations are recovered, respectively. In between, we observe a transition regime. In addition, we consider off-axis positions. We perform a one-dimensional liquid description of a chain of on-axis C(70) molecules inside a SWCNT. All results agree well with recent x-ray diffraction experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000243895600128	Publication Date	2007-01-17
	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	23	Open Access
	Notes				Approved	Most recent IF: 3.836; 2007 IF: 3.172
	Call Number	UA @ lucian @ c:irua:63752			Serial	2280
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	Author	Tavernier, M.B.; Anisimovas, E.; Peeters, F.M.
	Title	Ground state and vortex structure of the N=5 and N=6 electron quantum dot			Type	A1 Journal article
	Year	2006	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	74	Issue	12	Pages	125305,1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000240872500054	Publication Date	2006-09-13
	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	23	Open Access
	Notes				Approved	Most recent IF: 3.836; 2006 IF: 3.107
	Call Number	UA @ lucian @ c:irua:61000			Serial	1383
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	Author	Riva, C.; Escorcia, R.A.; Govorov, A.O.; Peeters, F.M.
	Title	Charged donors in quantum dots: finite difference and fractional dimensions results			Type	A1 Journal article
	Year	2004	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	69	Issue		Pages	245306,1-8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000222531800051	Publication Date	2004-06-14
	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	23	Open Access
	Notes				Approved	Most recent IF: 3.836; 2004 IF: 3.075
	Call Number	UA @ lucian @ c:irua:69387			Serial	339
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