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Author Martens, T.; Mihailova, D.; van Dijk, J.; Bogaerts, A.
Title (up) Theoretical characterization of an atmospheric pressure glow discharge used for analytical spectrometry Type A1 Journal article
Year 2009 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 81 Issue 21 Pages 9096-9108
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We have investigated the plasma processes in an atmospheric pressure glow discharge (APGD) in He used for analytical spectrometry by means of fluid and Monte Carlo (MC) simulations. Typical results include the potential and electric field distributions in the plasma, the density profiles of the various plasma species throughout the discharge, the mean electron energy, as well as the rates of the various collision processes in the plasma, and the relative importance of the different production and loss rates for the various species. The similarities and differences with low-pressure glow discharges are discussed. The main differences are a very small cathode dark space region and a large positive column as well as the dominant role of molecular ions. Some characteristic features of the APGD, such as the occurrence of the different spatial zones in the discharge, are illustrated, with links to experimental observations.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000276191900062 Publication Date 2009-10-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700;1520-6882; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 15 Open Access
Notes Approved Most recent IF: 6.32; 2009 IF: 5.214
Call Number UA @ lucian @ c:irua:79554 Serial 3604
Permanent link to this record
 
 
Author Muia, L.M.; Van Grieken, R.
Title (up) Theoretical evaluation of the effective alpha and De Jongh approaches in X-ray fluorescence analysis of geological materials in borax glass beads Type A1 Journal article
Year 1989 Publication X-ray spectrometry Abbreviated Journal
Volume 18 Issue 6 Pages 259-262
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract An evaluation of the accuracy and suitability of the LachanceTraill algorithm using effective α-coefficients, and the De Jongh α approach for x-ray fluorescence analysis of borax glass beads prepared from geological material was performed. By using theoretical α-coefficients obtained from the same standard and calculated elemental intensities, the two algorithms were compared under identical conditions. When only the monitor standard is used, the LachanceTrail1 approach is found to be inferior to the De Jongh basic α method. If multi-standard calibration is performed for both approaches, the accuracies are almost identical and no significant difference is found in the results. The LachanceTraill algorithm has the advantage of being easier to implement on a minicomputer and, when used without standards, it is found to give results within a few percent of the true values, which is a useful indicator in the choice of appropriate standards for more accurate analytical work.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1989CE70800002 Publication Date 2005-05-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0049-8246 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116490 Serial 8660
Permanent link to this record
 
 
Author Chu, D.P.; Peeters, F.M.; Kolodinski, S.; Roca, E.
Title (up) Theoretical investigation of CoSi2/Si1-xGex detectors: influence of a Si tunneling barrier on the electro-optical characteristics Type A1 Journal article
Year 1996 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 79 Issue Pages 1151-1156
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos A1996TQ77500084 Publication Date 0000-00-00
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 2.183 Times cited 3 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:15801 Serial 3606
Permanent link to this record
 
 
Author Chaves, A.; Mayers, M.Z.; Peeters, F.M.; Reichman, D.R.
Title (up) Theoretical investigation of electron-hole complexes in anisotropic two-dimensional materials Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 93 Issue 93 Pages 115314
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Trions and biexcitons in anisotropic two-dimensional materials are investigated within an effective mass theory. Explicit results are obtained for phosphorene and arsenene, materials that share features such as a direct quasiparticle gap and anisotropic conduction and valence bands. Trions are predicted to have remarkably high binding energies and an elongated electron-hole structure with a preference for alignment along the armchair direction, where the effective masses are lower. We find that biexciton binding energies are also notably large, especially for monolayer phosphorene, where they are found to be twice as large as those for typical monolayer transition metal dichalcogenides.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000372715700001 Publication Date 2016-03-25
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 33 Open Access
Notes ; This work has been financially supported by CNPq, through the PRONEX/FUNCAP and Science Without Borders programs, the FWO-CNPq bilateral program between Brazil and Flanders, and the Lemann Foundation. M.Z.M. is supported by a fellowship from the National Science Foundation, under Grant No. DGE-11-44155. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:133191 Serial 4262
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Author Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A.
Title (up) Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation Type A1 Journal article
Year 2011 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 23 Issue 6 Pages 1414-1423
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000288291400011 Publication Date 2011-02-23
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 9 Open Access
Notes Iwt; Fwo; Esteem 026019; Iap Approved Most recent IF: 9.466; 2011 IF: 7.286
Call Number UA @ lucian @ c:irua:87642 Serial 3605
Permanent link to this record
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H.
Title (up) Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC60 Type A1 Journal article
Year 2004 Publication Fullerenes, nanotubes, and carbon nanostructures T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA Abbreviated Journal Fuller Nanotub Car N
Volume 12 Issue 1-2 Pages 243-252
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000220551600040 Publication Date 2004-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1536-383X;1536-4046; ISBN Additional Links UA library record; WoS full record
Impact Factor 1.35 Times cited Open Access
Notes Approved Most recent IF: 1.35; 2004 IF: 1.117
Call Number UA @ lucian @ c:irua:103259 Serial 3607
Permanent link to this record
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H.
Title (up) Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC60 Type A1 Journal article
Year 2002 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 66 Issue 16 Pages 165425-165425,14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000179286400135 Publication Date 2002-10-30
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 3.836 Times cited 10 Open Access
Notes Approved Most recent IF: 3.836; 2002 IF: NA
Call Number UA @ lucian @ c:irua:94907 Serial 3608
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.
Title (up) Theoretical phonon dispersions in monolayers and multilayers of hexagonal boron-nitride Type A1 Journal article
Year 2009 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 246 Issue 11/12 Pages 2802-2805
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from an empirical force constant model of valence interactions and calculating by Ewald's method the electrostatic force constants, we derive the dynamical matrix for a monolayer and for multilayer systems of hexagonal boron nitride (h-BN). Solution of the secular problem leads to the corresponding phonon dispersion relations. The interplay between valence forces and Coulomb forces is discussed. A comparison with previous results on graphene and graphene multilayers is made. Our spectra on the h-BN monolayer are rather similar to previous ab initio theory results. Comparison is also made with Raman and infrared experimental results.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000272904100091 Publication Date 2009-11-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 10 Open Access
Notes Approved Most recent IF: 1.674; 2009 IF: 1.150
Call Number UA @ lucian @ c:irua:80673 Serial 3609
Permanent link to this record
 
 
Author Nguyen, D.K.; Hoat, D.M.; Bafekry, A.; Van On, V.; Rivas-Silva, J.F.; Naseri, M.; Cocoletzi, G.H.
Title (up) Theoretical prediction of the PtOX (X = S and Se) monolayers as promising optoelectronic and thermoelectric 2D materials Type A1 Journal article
Year 2021 Publication Physica E-Low-Dimensional Systems & Nanostructures Abbreviated Journal Physica E
Volume 131 Issue Pages 114732
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract In this paper, two new monolayers, namely PtOS and PtOSe, are theoretically predicted using first-principles calculations. Structural, electronic, optical and thermoelectric properties are explored using full-potential linearized augmented plane-wave (FP-LAPW) method and the semiclassical Boltzmann transport theory. Predicted two-dimensional (2D) materials show good dynamical, thermodynamic and structural stability. Calculated electronic structures indicate the indirect gap semiconductor nature of the PtOS and PtOSe single layers with energy gap of 1.346(2.436) and 0.978(1.978) eV as calculated with the WC(HSE06) functional, respectively. Density of states spectra and valence charge distribution maps suggest a mix of covalent and ionic characters of the chemical bonds. 2D materials at hand exhibit good absorption property in the visible regime with coefficient value reaching the order of 105/cm, even much larger in the ultraviolet, suggesting the promising optoelectronic applicability. Finally, the thermoelectric parameters including electrical conductivity, thermal conductivity, Seebeck coefficient, power factor and figure of merit are determined and analyzed. Results indicate prospective thermoelectric performance of both considered single layers as demonstrated by large figure of merit close to unity. Our work introduces two new 2D multifunctional materials that may possess potential applications in the optoelectronic and thermoelectric nano-devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000647410700007 Publication Date 2021-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 2.221
Call Number UA @ admin @ c:irua:178346 Serial 7030
Permanent link to this record
 
 
Author Mlinar, V.; Schliwa, A.; Bimberg, D.; Peeters, F.M.
Title (up) Theoretical study of electronic and optical properties of inverted GaAs/AlxGa1-xAs quantum dots with smoothed interfaces in an external magnetic field Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue Pages 205308,1-9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000246890900065 Publication Date 2007-09-24
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; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:69652 Serial 3610
Permanent link to this record
 
 
Author Berdiyorov, G.R.; Bahlouli, H.; Peeters, F.M.
Title (up) Theoretical study of electronic transport properties of a graphene-silicene bilayer Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 117 Issue 117 Pages 225101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable. (C) 2015 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000356176100040 Publication Date 2015-06-10
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 10 Open Access
Notes ; H. B. and F. M. P. acknowledge support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under the RG1329-1 and RG1329-2 DSR Projects. ; Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number c:irua:127075 Serial 3611
Permanent link to this record
 
 
Author Mlinar, V.; Peeters, F.M.
Title (up) Theoretical study of InAs/GaAs quantum dots grown on [11k] substrates in the presence of a magnetic field Type A1 Journal article
Year 2006 Publication Microelectronics journal Abbreviated Journal Microelectron J
Volume 37 Issue 12 Pages 1427-1429
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Luton Editor
Language Wos 000242907400002 Publication Date 2006-07-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-2692; ISBN Additional Links UA library record; WoS full record
Impact Factor 1.163 Times cited Open Access
Notes Approved Most recent IF: 1.163; 2006 IF: 0.651
Call Number UA @ lucian @ c:irua:62325 Serial 3612
Permanent link to this record
 
 
Author Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B.
Title (up) Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness Type A1 Journal article
Year 2019 Publication Physical review materials Abbreviated Journal
Volume 3 Issue 2 Pages 024001
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000458161800001 Publication Date 2019-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 4 Open Access
Notes ; We acknowledge the Research Foundation – Flanders (FWO) for supporting K.M.'s research visit at the University of Texas at Dallas, as well as the support by the National Research Fund Luxembourg (FNR) with ATTRACT Grant No. 7556175. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:157499 Serial 5235
Permanent link to this record
 
 
Author Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
Title (up) Theoretical study of silicene and germanene Type P1 Proceeding
Year 2013 Publication Graphene, Ge/iii-v, And Emerging Materials For Post Cmos Applications 5 Abbreviated Journal
Volume Issue Pages
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The structural and electronic properties of silicene and germanene on metallic and non-metallic substrates are investigated theoretically, using first-principles simulations. We first study the interaction of silicene with Ag(111) surfaces, focusing on the (4x4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), silicene is predicted to be semiconducting, with a computed energy gap of about 0.3 eV. However, the charge transfer occurring at the silicene/Ag(111) interface leads to an overall metallic system. We next investigate the interaction of silicene and germanene with hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (semiconducting) (0001) ZnS or ZnSe surfaces, silicene and germanene are found to be semiconducting. Remarkably, the nature (indirect or direct) and magnitude of their energy band gap can be controlled by an out-of-plane electric field.
Address
Corporate Author Thesis
Publisher Electrochemical soc inc Place of Publication Pennington Editor
Language Wos 000354468000006 Publication Date 2013-05-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-60768-374-2; 978-1-62332-023-2 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 6 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:134451 Serial 4529
Permanent link to this record
 
 
Author Xiao, Y.
Title (up) Theoretical study of the optoelectronic properties of new type 2DEG materials : multilayer graphene and monolayer MoS2 Type Doctoral thesis
Year 2017 Publication Abbreviated Journal
Volume Issue Pages 144 p.
Keywords Doctoral thesis; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
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 no
Call Number UA @ admin @ c:irua:144948 Serial 8661
Permanent link to this record
 
 
Author Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M.
Title (up) Theoretical study of the stable states of small carbon clusters Cn (n=210) Type A1 Journal article
Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 78 Issue 23 Pages 235433,1-235433,8
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Both even- and odd-numbered neutral carbon clusters Cn (n=210) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found, and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n5 the linear isomer is the most stable one while for n>5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n=210) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n=25.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000262245400119 Publication Date 2008-12-24
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 35 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:76006 Serial 3613
Permanent link to this record
 
 
Author Bliokh, K.Y.; Ivanov, I.P.; Guzzinati, G.; Clark, L.; Van Boxem, R.; Béché, A.; Juchtmans, R.; Alonso, M.A.; Schattschneider, P.; Nori, F.; Verbeeck, J.
Title (up) Theory and applications of free-electron vortex states Type A1 Journal article
Year 2017 Publication Physics reports Abbreviated Journal Phys Rep
Volume 690 Issue 690 Pages 1-70
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Both classical and quantum waves can form vortices: with helical phase fronts and azimuthal current densities. These features determine the intrinsic orbital angular momentum carried by localized vortex states. In the past 25 years, optical vortex beams have become an inherent part of modern optics, with many remarkable achievements and applications. In the past decade, it has been realized and demonstrated that such vortex beams or wavepackets can also appear in free electron waves, in particular, in electron microscopy. Interest in free-electron vortex states quickly spread over different areas of physics: from basic aspects of quantum mechanics, via applications for fine probing of matter (including individual atoms), to high-energy particle collision and radiation processes. Here we provide a comprehensive review of theoretical and experimental studies in this emerging field of research. We describe the main properties of electron vortex states, experimental achievements and possible applications within transmission electron microscopy, as well as the possible role of vortex electrons in relativistic and high-energy processes. We aim to provide a balanced description including a pedagogical introduction, solid theoretical basis, and a wide range of practical details. Special attention is paid to translate theoretical insights into suggestions for future experiments, in electron microscopy and beyond, in any situation where free electrons occur.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000406169900001 Publication Date 2017-05-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1573 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 17.425 Times cited 210 Open Access OpenAccess
Notes AFOSR, FA9550-14-1-0040 ; CREST, JPMJCR1676 ; Portuguese Fundação para a Ciência e a Tecnologia (FCT), IF/00989/2014/CP1214/CT0004 ; Austrian Science Fund, I543-N20 ; ERC, 278510 VORTEX ; We acknowledge discussions with Mark R. Dennis and Andrei Afanasev. This work was supported by the RIKEN Interdisciplinary Theoretical Science Research Group (iTHES) Project, the Multi-University Research Initiative (MURI) Center for Dynamic Magneto-Optics via the Air Force Office of Scientific Research (AFOSR) (Grant No. FA9550-14-1-0040), Grant-in-Aid for Scientific Research (A), Core Research for Evolutionary Science and Technology (CREST), the John Templeton Foundation, the Australian Research Council, the Portuguese Funda¸c˜ao para a Ciˆencia e a Tecnologia (FCT) (contract IF/00989/2014/CP1214/CT0004 under the IF2014 Program), contracts UID/FIS/00777/2013 and CERN/FIS-NUC/0010/2015 (partially funded through POCTI, COMPETE, QREN, and the European Union), Austrian Science Fund Grant No. I543-N20, the European Research Council under the 7th Framework Program (FP7) (ERC Starting Grant No. 278510 VORTEX), and FWO PhD Fellowship grants (Aspirant Fonds Wetenschappelijk OnderzoekVlaanderen). Approved Most recent IF: 17.425
Call Number EMAT @ emat @ c:irua:143262 Serial 4574
Permanent link to this record
 
 
Author Michel, K.H.; Costamagna; Peeters, F.M.
Title (up) Theory of anharmonic phonons in two-dimensional crystals Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue 91 Pages 134302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000353031000001 Publication Date 2015-04-17
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 38 Open Access
Notes ; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:132512 Serial 4263
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Author Michel, K.H.; Nikolaev, A.V.; Verberck, B.
Title (up) Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs Type H1 Book chapter
Year 2001 Publication Abbreviated Journal
Volume Issue Pages
Keywords H1 Book chapter; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication s.l. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume 462-465 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:36883 Serial 3614
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Author Michel, K.H.; Nikolaev, A.V.
Title (up) Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis Type A1 Journal article
Year 2000 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 85 Issue Pages 3197-3200
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000089807800033 Publication Date 2002-07-27
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 16 Open Access
Notes Approved Most recent IF: 8.462; 2000 IF: 6.462
Call Number UA @ lucian @ c:irua:34339 Serial 3615
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Author Michel, K.H.; Verberck, B.
Title (up) Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride Type A1 Journal article
Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 80 Issue 22 Pages 224301,1-224301,10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from an empirical force constant model of valence interactions and calculating by Ewalds method the ion-ion force constants, we derive the dynamical matrix for a monolayer crystal of hexagonal boron nitride (h-BN). The phonon dispersion relations are calculated. The interplay between valence and Coulomb forces is discussed. It is shown by analytical methods that the longitudinal and the transverse optical (LO and TO) phonon branches for in-plane motion are degenerate at the Γ point of the Brillouin zone. Away from Γ, the LO branch exhibits pronounced overbending. It is found that the nonanalytic Coulomb contribution to the dynamical matrix causes a linear increase of the LO branch with increasing wave vector starting at Γ. This effect is general for two-dimensional (2D) ionic crystals. Performing a long-wavelength expansion of the dynamical matrix, we use Borns perturbation method to calculate the elastic constants (tension coefficients). Since the crystal is noncentrosymmetric, internal displacements due to relative shifts between the two sublattices (B and N) contribute to the elastic constants. These internal displacements are responsible for piezoelectric and dielectric phenomena. The piezoelectric stress constant and the dielectric susceptibility of 2D h-BN are calculated.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000273228500045 Publication Date 2009-12-21
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 96 Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ c:irua:80576 Serial 3616
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Author Schattschneider, P.; Verbeeck, J.
Title (up) Theory of free electron vortices Type A1 Journal article
Year 2011 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 111 Issue 9/10 Pages 1461-1468
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The recent creation of electron vortex beams and their first practical application motivates a better understanding of their properties. Here, we develop the theory of free electron vortices with quantized angular momentum, based on solutions of the Schrödinger equation for cylindrical boundary conditions. The principle of transformation of a plane wave into vortices with quantized angular momentum, their paraxial propagation through round magnetic lenses, and the effect of partial coherence are discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000300461200002 Publication Date 2011-07-26
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 57 Open Access
Notes Esteem 026019 Approved Most recent IF: 2.843; 2011 IF: 2.471
Call Number UA @ lucian @ c:irua:91882 Serial 3617
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Author Michel, K.H.; Verberck, B.
Title (up) Theory of phonon dispersions and piezoelectricity in multilayers of hexagonal boron-nitride Type A1 Journal article
Year 2011 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 248 Issue 11 Pages 2720-2723
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Taking into account covalent, Coulomb and van der Waals interactions, we construct the dynamical matrix and calculate the phonon dispersion relations for multilayer crystals of hexagonal boron-nitride. Coulomb interactions account for a strong overbending of optical phonons. Applying and extending Born's long-wave theory to the case of multilayer crystals, we calculate the piezoelectric stress constant equation image as a function of the number of layers equation image. In agreement with group theory, we find that equation image for equation image even; for an uneven number equation image of layers we obtain equation image, i.e. the piezoelectric constant decreases as equation image.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000297517100069 Publication Date 2011-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 13 Open Access
Notes ; Discussions with G. Heger, B. Partoens and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ; Approved Most recent IF: 1.674; 2011 IF: 1.316
Call Number UA @ lucian @ c:irua:94034 Serial 3618
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Author Michel, K.H.; Verberck, B.
Title (up) Theory of rigid-plane phonon modes in layered crystals Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 9 Pages 094303-094303,11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000301646000006 Publication Date 2012-03-19
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 38 Open Access
Notes ; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97787 Serial 3619
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Author Symons, D.M.; Peeters, F.M.; Lakrimi, M.; Khym, S.; Portal, J.C.; Mason, N.J.; Nicholas, R.J.; Walker, P.J.
Title (up) Theory of the band mixing induced negative magnetoresistance in broken gap superlattices Type A1 Journal article
Year 1998 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 2 Issue Pages 353-357
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000075383500074 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited 4 Open Access
Notes Approved Most recent IF: 2.221; 1998 IF: NA
Call Number UA @ lucian @ c:irua:24183 Serial 3620
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Author Michel, K.H.; Verberck, B.
Title (up) Theory of the elastic constants of graphite and graphene Type A1 Journal article
Year 2008 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 245 Issue 10 Pages 2177-2180
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Born's long wave method is used to study the elastic properties of graphite and graphene. Starting from an empirical force constant model derived from full inplane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)] we calculate the tension coefficients of graphene. Extending the model by interplanar interactions, we calculate the elastic constants of graphite. The agreement of our theoretical values with inelastic x-ray scattering results on elastic constants of graphite [Bosak et al., Phys. Rev. B 75, 153408 (2007)] is very satisfactory.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000260581800066 Publication Date 2008-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 47 Open Access
Notes Approved Most recent IF: 1.674; 2008 IF: 1.166
Call Number UA @ lucian @ c:irua:75660 Serial 3621
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Author Michel, K.H.; Verberck, B.
Title (up) Theory of the evolution of phonon spectra and elastic constants from graphene to graphite Type A1 Journal article
Year 2008 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
Volume 78 Issue 8 Pages 085424,1-085424,17
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a unified theory of the phonon dispersions and elastic properties of graphene, graphite, and graphene multilayer systems. Starting from a fifth-nearest-neighbor force-constant model derived from full in-plane phonon dispersions of graphite [Mohr et al., Phys. Rev. B 76, 035439 (2007)], we use Born's long-wave method to calculate the tension and bending coefficients of graphene. Extending the model by interplanar interactions, we study the phonon dispersions and the elastic constants of graphite, and the phonon spectra of graphene multilayers. We find that the inner displacement terms due to sublattice shifts between inequivalent C atoms are quantitatively important in determining the elastomechanical properties of graphene and of graphite. The overall agreement between theory and experiment is very satisfactory. We investigate the evolution from graphene to graphite by studying the increase in the rigid plane optical mode as a function of the number of layers N. At N=10 the graphite value B2g1127 cm−1 is attained within a few percent.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000259406900106 Publication Date 2008-08-21
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 72 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:76527 Serial 3622
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Author Badalian, S.M.; Ibrahim, I.S.; Peeters, F.M.
Title (up) Theory of the magneto-transport in a nonplanar two dimensional electron gas Type P3 Proceeding
Year 1997 Publication Abbreviated Journal
Volume Issue Pages 327-330
Keywords P3 Proceeding; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher World Scientific Place of Publication Singapore 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:19304 Serial 3623
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Author Michel, K.H.; Costamagna; Peeters, F.M.
Title (up) Theory of thermal expansion in 2D crystals Type A1 Journal article
Year 2015 Publication Physica status solidi: B: basic research Abbreviated Journal Phys Status Solidi B
Volume 252 Issue 252 Pages 2433-2437
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The thermal expansion alpha(T) in layered crystals is of fundamental and technological interest. As suggested by I. M. Lifshitz in 1952, in thin solid films (crystalline membranes) a negative contribution to alpha(T) is due to anharmonic couplings between in-plane stretching modes and out-of-plane bending (flexural modes). Genuine in-plane anharmonicities give a positive contribution to alpha(T). The competition between these two effects can lead to a change of sign (crossover) from a negative value of alpha(T) in a temperature (T) range T <= T-alpha to a positive value of alpha(T) for T > T-alpha in layered crystals. Here, we present an analytical lattice dynamical theory of these phenomena for a two-dimensional (2D) hexagonal crystal. We start from a Hamiltonian that comprises anharmonic terms of third and fourth order in the lattice displacements. The in-plane and out-of-plane contributions to the thermal expansion are studied as functions of T for crystals of different sizes. Besides, renormalization of the flexural mode frequencies plays a crucial role in determining the crossover temperature T-alpha. Numerical examples are given for graphene where the anharmonic couplings are determined from experiments. The theory is applicable to other layer crystals wherever the anharmonic couplings are known. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000364690400014 Publication Date 2015-08-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.674 Times cited 21 Open Access
Notes ; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the Euro GRAPHENE project CONGRAN. ; Approved Most recent IF: 1.674; 2015 IF: 1.489
Call Number UA @ lucian @ c:irua:130281 Serial 4264
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Author Riva, C.; Peeters, F.M.; Varga, K.
Title (up) Theory of trions in quantum wells Type A1 Journal article
Year 2002 Publication Physica. E: Low-dimensional systems and nanostructures T2 – 14th International Conference on the Electronic Properties of, Two-Dimensional Systems, JUL 30-AUG 03, 2001, PRAGUE, CZECH REPUBLIC Abbreviated Journal Physica E
Volume 12 Issue 1-4 Pages 543-545
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract We investigate the energy levels of the negatively and positively charged excitons (also called trions) in a 200 Angstrom wide GaAs quantum well in the presence of a perpendicular magnetic field. A comparison is made with the experimental results of Glasberg et al. (Phys. Rev. B. 59 (1999) R10 425) and of Yusa et al. (cond-mat/0103505). (C) 2002 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000175206300134 Publication Date 2002-10-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited 2 Open Access
Notes Approved Most recent IF: 2.221; 2002 IF: 1.107
Call Number UA @ lucian @ c:irua:103903 Serial 3624
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