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Author Klingstedt, M.; Sundberg, M.; Eriksson, L.; Haigh, S.; Kirkland, A.; Grüner, D.; de Backer, A.; Van Aert, S.; Tarasaki, O.
Title Exit wave reconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on SbxWO3+y (x\sim0.11) Type A1 Journal article
Year 2012 Publication Zeitschrift für Kristallographie Abbreviated Journal Z Krist-Cryst Mater
Volume 227 Issue (up) 6 Pages 341-349
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A new tungsten bronze in the SbWO system has been prepared in a solid state reaction from Sb2O3, WO3 and W metal powder. The average structure was determined by single crystal X-ray diffraction. SbxWO3+y (x ∼ 0.11) crystallizes in the orthorhombic space group Pm21n (no. 31), a = 27.8135(9) Å, b = 7.3659(2) Å and c = 3.8672(1) Å. The structure belongs to the (n)-ITB class of intergrowth tungsten bronzes. It contains slabs of hexagonal channels formed by six WO6 octahedra. These slabs are separated by three layers of WO6 octahedra that are arranged in a WO3-type fashion. The WO6 octahedra share all vertices to build up a three-dimensional framework. The hexagonal channels are filled with Sb atoms to ∼80% and additional O atoms. The atoms are shifted out of the center of the channels. Exit-wave reconstruction of focal series of high resolution-transmission-electron-microscope (HRTEM) images combined with statistical paramäeter estimation techniques allowed to study local ordering in the channels. Sb atoms in neighbouring channels tend to be displaced in the same direction, which is in agreement with total energy calculations on ordered structure models, but the ratio of the occupation of the two possible Sb sites varies from channel to channel. The structure of SbxWO3+y exhibits pronounced local modulations.
Address
Corporate Author Thesis
Publisher Place of Publication München Editor
Language Wos 000307314200003 Publication Date 2012-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2194-4946; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.179 Times cited 4 Open Access
Notes Fwo; Esteem 026019 Approved Most recent IF: 3.179; 2012 IF: NA
Call Number UA @ lucian @ c:irua:101218 Serial 1131
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Author Lueangchaichaweng, W.; Brooks, N.R.; Fiorilli, S.; Gobechiya, E.; Lin, K.; Li, L.; Parres-Esclapez, S.; Javon, E.; Bals, S.; Van Tendeloo, G.; Martens, J.A.; Kirschhock, C.E.A.; Jacobs, P.A.; Pescarmona, P.P.;
Title Gallium oxide nanorods : novel, template-free synthesis and high catalytic activity in epoxidation reactions Type A1 Journal article
Year 2014 Publication Angewandte Chemie: international edition in English Abbreviated Journal Angew Chem Int Edit
Volume 53 Issue (up) 6 Pages 1585-1589
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Gallium oxide nanorods with unprecedented small dimensions (20-80nm length and 3-5nm width) were prepared using a novel, template-free synthesis method. This nanomaterial is an excellent heterogeneous catalyst for the sustainable epoxidation of alkenes with H2O2, rivaling the industrial benchmark microporous titanosilicate TS-1 with linear alkenes and being much superior with bulkier substrates. A thorough characterization study elucidated the correlation between the physicochemical properties of the gallium oxide nanorods and their catalytic performance, and underlined the importance of the nanorod morphology for generating a material with high specific surface area and a high number of accessible acid sites.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000330558400021 Publication Date 2014-01-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1433-7851; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.994 Times cited 61 Open Access OpenAccess
Notes START 1; Methusalem; Prodex; IAP-PAI; and the ERC (grant number 24691-COUNTATOMS and grant number 335078-COLOURATOM) projects; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); Approved Most recent IF: 11.994; 2014 IF: 11.261
Call Number UA @ lucian @ c:irua:115726 Serial 1314
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Author Matthai, C.C.; March, N.H.; Lamoen, D.
Title Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge Type A1 Journal article
Year 2009 Publication Physics and chemistry of liquids Abbreviated Journal Phys Chem Liq
Volume 47 Issue (up) 6 Pages 607-613
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000273047400003 Publication Date 2009-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.145 Times cited 1 Open Access
Notes BoF Approved Most recent IF: 1.145; 2009 IF: 0.580
Call Number UA @ lucian @ c:irua:80653 Serial 3376
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Author Buh, J.; Kabanov, V.; Baranov, V.; Mrzel, A.; Kovic, A.; Mihailovic, D.
Title Control of switching between metastable superconducting states in delta-MoN nanowires Type A1 Journal article
Year 2015 Publication Nature communications Abbreviated Journal Nat Commun
Volume 6 Issue (up) 6 Pages 10250
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The superconducting state in one-dimensional nanosystems is very delicate. While fluctuations of the phase of the superconducting wave function lead to the spontaneous decay of persistent supercurrents in thin superconducting wires and nanocircuits, discrete phase-slip fluctuations can also lead to more exotic phenomena, such as the appearance of metastable superconducting states in current-bearing wires. Here we show that switching between different metastable superconducting states in d-MoN nanowires can be very effectively manipulated by introducing small amplitude electrical noise. Furthermore, we show that deterministic switching between metastable superconducting states with different numbers of phase-slip centres can be achieved in both directions with small electrical current pulse perturbations of appropriate polarity. The observed current-controlled bi-stability is in remarkable agreement with theoretically predicted trajectories of the system switching between different limit cycle solutions of a model one-dimensional superconductor.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000367576600002 Publication Date 2015-12-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 8 Open Access
Notes ; ; Approved Most recent IF: 12.124; 2015 IF: 11.470
Call Number UA @ lucian @ c:irua:131108 Serial 4156
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Author Hu, S.; Gopinadhan, K.; Rakowski, A.; Neek-Amal, M.; Heine, T.; Grigorieva, I.V.; Haigh, S.J.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M.
Title Transport of hydrogen isotopes through interlayer spacing in van der Waals crystals Type A1 Journal article
Year 2018 Publication Nature nanotechnology Abbreviated Journal Nat Nanotechnol
Volume 13 Issue (up) 6 Pages 468-+
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Atoms start behaving as waves rather than classical particles if confined in spaces commensurate with their de Broglie wavelength. At room temperature this length is only about one angstrom even for the lightest atom, hydrogen. This restricts quantum-confinement phenomena for atomic species to the realm of very low temperatures(1-5). Here, we show that van der Waals gaps between atomic planes of layered crystals provide angstrom-size channels that make quantum confinement of protons apparent even at room temperature. Our transport measurements show that thermal protons experience a notably higher barrier than deuterons when entering van der Waals gaps in hexagonal boron nitride and molybdenum disulfide. This is attributed to the difference in the de Broglie wavelengths of the isotopes. Once inside the crystals, transport of both isotopes can be described by classical diffusion, albeit with unexpectedly fast rates comparable to that of protons in water. The demonstrated angstrom-size channels can be exploited for further studies of atomistic quantum confinement and, if the technology can be scaled up, for sieving hydrogen isotopes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000434715700015 Publication Date 2018-04-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1748-3387; 1748-3395 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 38.986 Times cited 32 Open Access
Notes ; The authors acknowledge support from the Lloyd's Register Foundation, EPSRC – EP/N010345/1, the European Research Council ARTIMATTER project – ERC-2012-ADG and from Graphene Flagship. M.L.-H. acknowledges a Leverhulme Early Career Fellowship. ; Approved Most recent IF: 38.986
Call Number UA @ lucian @ c:irua:152014UA @ admin @ c:irua:152014 Serial 5046
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Author Razdobarin, A.G.; Mukhin, E.E.; Semenov, V.V.; Tolstyakov, S.Y.; Kochergin, M.M.; Kurskiev, G.S.; Podushnikova, K.A.; Kirilenko, D.A.; Sitnikova, A.A.; Konovalov, V.G.; Solodovchenko, S.I.; Nekhaieva, O.M.; Skorik, O.A.; Bondarenko, V.N.; Voitsenya, V.S.;
Title Diagnostic mirrors with transparent protection layer for ITER Type A1 Journal article
Year 2011 Publication Fusion engineering and design Abbreviated Journal Fusion Eng Des
Volume 86 Issue (up) 6-8 Pages 1341-1344
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Fast degradation of in-vessel optics is one of the most serious problems for all optical diagnostics in ITER. To provide the resistance to mechanical and thermal stresses along with a high stability of optical characteristics under deposition-dominated conditions we suggest using high-reflective metallic (Ag or Al) film mirrors coated on silicon substrate and protected with thin oxide film in the divertor Thomson Scattering (TS) diagnostics. The mirrors coated with Al2O3 and ZrO2 films were tested under irradiation by deuterium ions. The experimental results on the oxide films sputtering are discussed in the context of their applicability for the first mirror protection in ITER.
Address
Corporate Author Thesis
Publisher Elsevier science sa Place of Publication Amsterdam Editor
Language Wos 000297426500203 Publication Date 2011-03-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0920-3796; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.319 Times cited 6 Open Access
Notes Approved Most recent IF: 1.319; 2011 IF: 1.490
Call Number UA @ lucian @ c:irua:93631 Serial 686
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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 (up) 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.
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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 Hai, G.Q.; Peeters, F.M.; Devreese, J.T.
Title Electron optical-phonon coupling in GaAs/AlxGa1-xAs quantum wells due to interface, slab and half-space modes Type A1 Journal article
Year 1993 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 48 Issue (up) 7 Pages 4666-4674
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos A1993LW02600057 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.736 Times cited 102 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:5748 Serial 981
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Author Su, Y.; Prestat, E.; Hu, C.; Puthiyapura, V.K.; Neek-Amal, M.; Xiao, H.; Huang, K.; Kravets, V.G.; Haigh, S.J.; Hardacre, C.; Peeters, F.M.; Nair, R.R.
Title Self-limiting growth of two-dimensional palladium between graphene oxide layers Type A1 Journal article
Year 2019 Publication Nano letters Abbreviated Journal Nano Lett
Volume 19 Issue (up) 7 Pages 4678-4683
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The ability of different materials to display self-limiting growth has recently attracted an enormous amount of attention because of the importance of nanoscale materials in applications for catalysis, energy conversion, (opto)-electronics, and so forth. Here, we show that the electrochemical deposition of palladium (Pd) between graphene oxide (GO) sheets result in the self-limiting growth of 5-nm-thick Pd nanosheets. The self-limiting growth is found to be a consequence of the strong interaction of Pd with the confining GO sheets, which results in the bulk growth of Pd being energetically unfavorable for larger thicknesses. Furthermore, we have successfully carried out liquid exfoliation of the resulting Pd-GO laminates to isolate Pd nanosheets and have demonstrated their high efficiency in continuous flow catalysis and electrocatalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000475533900060 Publication Date 2019-06-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 17 Open Access
Notes ; This work was supported by the Royal Society, Engineering and Physical Sciences Research Council, U.K. (EP/S019367/1, EP/P025021/1, EP/K016946/1, and EP/ P009050/1), Graphene Flagship, and European Research Council (contract 679689 and EvoluTEM). We thank Dr. Sheng Zheng and Dr. K. S. Vasu at the University of Manchester for assisting us with sample preparation and characterization. The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. V.K.P. and C.H. are grateful for the resources and support provided via membership in the UK Catalysis Hub Consortium and funding by EPSRC (Portfolio grants EP/K014706/2, EP/K014668/1, EP/K014854/1, EP/K014714/1, and EP/I019693/1). F.M.P. and M.N.-A. acknowledge the support from the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 12.712
Call Number UA @ admin @ c:irua:161245 Serial 5426
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Author Drukarev, E.; Mikhailov, A.; Rakhimov, K.Y.; Yusupov, H.
Title Relativistic photoeffect for s states in a central field Type A1 Journal article
Year 2020 Publication European Physical Journal D Abbreviated Journal Eur Phys J D
Volume 74 Issue (up) 8 Pages 166-169
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We study the photoionization of the s states in the systems bound by sufficiently weak central fields V(r) for the large photon energies corresponding to the relativistic photoelectrons. We demonstrate that the energy dependence of the photoionization cross section can be obtained without solving the wave equation. We show that the shape of the energy dependence of the cross section is determined by analytical properties of the binding potential V(r). We find the cross sections for the potentials V(r) which have singularities in the origin, on the real axis and in the complex plane.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000560347800005 Publication Date 2020-08-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6060; 1434-6079 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.8 Times cited Open Access
Notes ; ; Approved Most recent IF: 1.8; 2020 IF: 1.288
Call Number UA @ admin @ c:irua:171172 Serial 6593
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Author Hai, G.-Q.; Peeters, F.M.
Title Hamiltonian of a many-electron system with single-electron and electron-pair states in a two-dimensional periodic potential Type A1 Journal article
Year 2015 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B
Volume 88 Issue (up) 88 Pages 20
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons consisting of single electrons and electron pairs in the 2D system. The electron-pair states are metastable of energies higher than those of the single-electron states at low electron density. We assume two different scenarios for the single-electron band. When it is considered as the lowest conduction band of a crystal, we compare the obtained Hamiltonian with the phenomenological model Hamiltonian of a boson-fermion mixture proposed by Friedberg and Lee [Phys. Rev. B 40, 6745 (1989)]. Single-electron-electron-pair and electron-pair-electron-pair interaction terms appear in our Hamiltonian and the interaction potentials can be determined from the electron-electron Coulomb interactions. When we consider the single-electron band as the highest valence band of a crystal, we show that holes in this valence band are important for stabilization of the electron-pair states in the system.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000347776800005 Publication Date 2015-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6028;1434-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.461 Times cited 2 Open Access
Notes ; This work was supported by FAPESP and CNPq (Brazil). ; Approved Most recent IF: 1.461; 2015 IF: 1.345
Call Number c:irua:125317 Serial 1406
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Author Teodorescu, V.S.; Mihailescu, I.N.; Gyorgy, E.; Luches, A.; Martino, M.; Nistor, L.C.; van Landuyt, J.; Hermann, J.
Title The study of a crater forming on the surface of a Ti target submitted to multipulse excimer laser irradiation under low pressure N2 Type A1 Journal article
Year 1996 Publication Journal of modern optics Abbreviated Journal J Mod Optic
Volume 43 Issue (up) 9 Pages 1773-1784
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A Ti target was submitted to laser ablation in low ambient pressure N-2. Electron microscopy examination of the cross-section of the crater zone forming on the Ti target, and XPS analyses, indicate that there is a small effect on the nitridation processes taking place on and in the vicinity of the target. The studies show a zone influenced by the multipulse laser treatment extending beneath the crater down to a depth of the same order of magnitude as the crater depth (i.e. similar to 10 mu m). In this zone, TiN could be identified as being present only in traces, while the whole zone exhibited a layer structure with differences in morphology and mechanical wear.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1996VF31900002 Publication Date 2007-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0950-0340;1362-3044; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.008 Times cited 11 Open Access
Notes Approved PHYSICS, APPLIED 47/145 Q2 #
Call Number UA @ lucian @ c:irua:95238 Serial 3594
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Author Sreepal, V.; Yagmurcukardes, M.; Vasu, K.S.; Kelly, D.J.; Taylor, S.F.R.; Kravets, V.G.; Kudrynskyi, Z.; Kovalyuk, Z.D.; Patane, A.; Grigorenko, A.N.; Haigh, S.J.; Hardacre, C.; Eaves, L.; Sahin, H.; Geim, A.K.; Peeters, F.M.; Nair, R.R.
Title Two-dimensional covalent crystals by chemical conversion of thin van der Waals materials Type A1 Journal article
Year 2019 Publication Nano letters Abbreviated Journal Nano Lett
Volume 19 Issue (up) 9 Pages 6475-6481
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Most of the studied two-dimensional (2D) materials have been obtained by exfoliation of van der Waals crystals. Recently, there has been growing interest in fabricating synthetic 2D crystals which have no layered bulk analogues. These efforts have been focused mainly on the surface growth of molecules in high vacuum. Here, we report an approach to making 2D crystals of covalent solids by chemical conversion of van der Waals layers. As an example, we used 2D indium selenide (InSe) obtained by exfoliation and converted it by direct fluorination into indium fluoride (InF3), which has a nonlayered, rhombohedral structure and therefore cannot possibly be obtained by exfoliation. The conversion of InSe into InF3 is found to be feasible for thicknesses down to three layers of InSe, and the obtained stable InF3 layers are doped with selenium. We study this new 2D material by optical, electron transport, and Raman measurements and show that it is a semiconductor with a direct bandgap of 2.2 eV, exhibiting high optical transparency across the visible and infrared spectral ranges. We also demonstrate the scalability of our approach by chemical conversion of large-area, thin InSe laminates obtained by liquid exfoliation, into InF3 films. The concept of chemical conversion of cleavable thin van der Waals crystals into covalently bonded noncleavable ones opens exciting prospects for synthesizing a wide variety of novel atomically thin covalent crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000486361900083 Publication Date 2019-08-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 32 Open Access
Notes ; This work was supported by the Royal Society, the European Research Council (contract 679689 and EvoluTEM 715502), and Engineering and Physical Sciences Research Council, U.K. (EP/N013670/1), The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. acknowledges the Flemish Science Foundation (FWO-Vl) for a postdoctoral fellowship. S.J.H. and D.J.K. acknowledge support from EPSRC (EP/P009050/1) and the NowNANO CDT. ; Approved Most recent IF: 12.712
Call Number UA @ admin @ c:irua:162818 Serial 5431
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Author Brito, B.G.A.; Candido, L.; Hai, G.-Q.; Peeters, F.M.
Title Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 195416
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000368095400004 Publication Date 2015-11-13
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 22 Open Access
Notes ; This research was supported by the Brazilian agencies FAPESP, FAPEG, and CNPq, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:131144 Serial 4232
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Author Antipov, E.V.; Putilin, S.N.; Shpanchenko, R.V.; Alyoshin, V.A.; Rozova, M.G.; Abakumov, A.M.; Mikhailova, D.A.; Balagurov, A.M.; Lebedev, O.; Van Tendeloo, G.
Title Structural features, oxygen and fluorine doping in Cu-based superconductors Type A1 Journal article
Year 1997 Publication Physica: C : superconductivity T2 – International Conference on Materials and Mechanisms of, Superconductivity – High Temperature Superconductors V, Feb. 28-Mar. 04, 1997, Beijing, Peoples R. China Abbreviated Journal Physica C
Volume 282 Issue (up) Part 1 Pages 61-64
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The variation of structures and superconducting properties by changing extra oxygen or fluorine atoms concentration in Hg-based Cu mixed oxides and YBa2Cu3O6+delta was studied. The data obtained by NPD study of Hg-1201 can be considered as an evidence of the conventional oxygen doping mechanism with 2 delta holes per (CuO2) layer. The extra oxygen atom was found to be located in the middle of the Hg mesh only. Different formal charges of oxygen and fluorine inserted into reduced 123 structure results in its distinct variations. The fluorine incorporation into strongly reduced YBa2Cu3O6+delta causes a significant structural rearrangement and the formation of a new compound with a composition close to YBa2Cu3O6F2 (tetragonal alpha = 3.87 Angstrom and c approximate to 13 Angstrom), which structure was deduced from the combined results of X-ray diffraction, electron diffraction and high resolution electron microscopy. Fluorination treatment by XeF2 of nonsuperconducting 123 samples causes an appearance of bulk superconductivity with T-c up to 94K.
Address
Corporate Author Thesis
Publisher Elsevier Science Place of Publication Amsterdam Editor
Language Wos A1997XZ90400019 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-4534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.404 Times cited 10 Open Access
Notes Approved Most recent IF: 1.404; 1997 IF: 2.199
Call Number UA @ lucian @ c:irua:95866 Serial 3237
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Author Verbeeck, J.; Van Aert, S.; Zhang, L.; Haiyan, T.; Schattschneider, P.; Rosenauer, A.
Title Computational aspects in quantitative EELS Type A1 Journal article
Year 2010 Publication Microscopy and microanalysis Abbreviated Journal Microsc Microanal
Volume 16 Issue (up) S:2 Pages 240-241
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge, Mass. Editor
Language Wos Publication Date 2010-08-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1431-9276;1435-8115; ISBN Additional Links UA library record
Impact Factor 1.891 Times cited Open Access
Notes Approved Most recent IF: 1.891; 2010 IF: 3.259
Call Number UA @ lucian @ c:irua:96556UA @ admin @ c:irua:96556 Serial 454
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