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Author | Janssens, K.L.; Peeters, F.M.; Schweigert, V.A.; Partoens, B. | ||||
Title | Magnetic field dependence of the xciton energy in type I and type II quantum disks | Type | A1 Journal article | ||
Year | 2001 | Publication | Physica: B : condensed matter | Abbreviated Journal | Physica B |
Volume | 298 | Issue | Pages | 277-281 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000168992800057 | Publication Date | 2002-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0921-4526; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.386 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 1.386; 2001 IF: 0.663 | |||
Call Number | UA @ lucian @ c:irua:34351 | Serial | 1873 | ||
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Author | Jorissen, B.; Covaci, L.; Partoens, B. | ||||
Title | Comparative analysis of tight-binding models for transition metal dichalcogenides | Type | A1 Journal article | ||
Year | 2024 | Publication | SciPost physics core | Abbreviated Journal | |
Volume | 7 | Issue | 1 | Pages | 004-30 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001170769300001 | Publication Date | 2024-02-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
Impact Factor | Times cited | Open Access | Not_Open_Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:202983 | Serial | 9012 | ||
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Author | Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. | ||||
Title | Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling | Type | A1 Journal article | ||
Year | 2012 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
Volume | 24 | Issue | 13 | Pages | 135302-135302,10 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value. | ||||
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Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000302120100007 | Publication Date | 2012-03-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.649 | Times cited | 13 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; | Approved | Most recent IF: 2.649; 2012 IF: 2.355 | ||
Call Number | UA @ lucian @ c:irua:97763 | Serial | 1479 | ||
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Author | Kishore, V.V.R.; Partoens, B.; Peeters, F.M. | ||||
Title | Electronic structure and optical absorption of GaAs/AlxGa1-xAs and AlxGa1-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. | ||||
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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 | Kishore, V.V.R.; Partoens, B.; Peeters, F.M. | ||||
Title | Electronic structure of InAs/GaSb core-shell nanowires | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 86 | Issue | 16 | Pages | 165439-7 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic and optical properties of InAs/GaSb core-shell nanowires are investigated within the effective mass k . p approach. These systems have a broken band gap, which results in spatially separated confinement of electrons and holes. We investigated these structures for different sizes of the InAs and GaSb core and shell radius. We found that for certain configurations, the conduction band states penetrate into the valence band states resulting in a negative band gap (E-g < 0), which leads to a conduction band ground state that lies below the valence band ground state at the Gamma point. For certain core-shell wires, only one conduction band state penetrates into the valence band and in this case, a minigap Delta opens up away from the Gamma point and as a consequence the electronic properties of the nanowire now depend on both E-g and Delta values. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000310131400005 | Publication Date | 2012-10-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 26 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
Call Number | UA @ lucian @ c:irua:102164 | Serial | 1014 | ||
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Author | Kong, M.; Ferreira, W.P.; Partoens, B.; Peeters, F.M. | ||||
Title | Magnetic field dependence of the normal mode spectrum of a planar complex plasma cluster | Type | A1 Journal article | ||
Year | 2004 | Publication | IEEE transactions on plasma science | Abbreviated Journal | Ieee T Plasma Sci |
Volume | 32 | Issue | 2,2 | Pages | 569-572 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000222278400007 | Publication Date | 2004-06-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0093-3813; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.052 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 1.052; 2004 IF: 1.042 | |||
Call Number | UA @ lucian @ c:irua:62453 | Serial | 1871 | ||
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Author | Kong, M.; Partoens, B.; Matulis, A.; Peeters, F.M. | ||||
Title | Structure and spectrum of two-dimensional clusters confined in a hard wall potential | Type | A1 Journal article | ||
Year | 2004 | Publication | Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics | Abbreviated Journal | Phys Rev E |
Volume | 69 | Issue | Pages | 036412,1-10 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000220729400077 | Publication Date | 2004-04-01 | |
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 | 42 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2004 IF: NA | |||
Call Number | UA @ lucian @ c:irua:62442 | Serial | 3298 | ||
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Author | Kong, M.; Partoens, B.; Peeters, F.M. | ||||
Title | Structural, dynamical and melting properties of two-dimensional clusters of complex plasmas | Type | A1 Journal article | ||
Year | 2003 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
Volume | 5 | Issue | Pages | 23,1-17 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000181548000008 | Publication Date | 2003-03-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.786 | Times cited | 67 | Open Access | |
Notes | Approved | Most recent IF: 3.786; 2003 IF: 2.480 | |||
Call Number | UA @ lucian @ c:irua:62452 | Serial | 3232 | ||
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Author | Kong, M.; Partoens, B.; Peeters, F.M. | ||||
Title | Topological defects and nonhomogeneous melting of large two-dimensional Coulomb clusters | Type | A1 Journal article | ||
Year | 2003 | Publication | Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics | Abbreviated Journal | Phys Rev E |
Volume | 67 | Issue | 2 | Pages | 021608,1-8 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000181520200051 | Publication Date | 2003-02-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1063-651X;1095-3787; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2003 IF: 2.202 | |||
Call Number | UA @ lucian @ c:irua:62441 | Serial | 3677 | ||
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Author | Kong, M.; Partoens, B.; Peeters, F.M. | ||||
Title | Transition between ground state and metastable states in classical two-dimensional atoms | Type | A1 Journal article | ||
Year | 2002 | Publication | Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics | Abbreviated Journal | Phys Rev E |
Volume | 65 | Issue | 4 | Pages | 046602,1-13 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000175146600036 | Publication Date | 2002-07-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1063-651X;1095-3787; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 51 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2002 IF: 2.397 | |||
Call Number | UA @ lucian @ c:irua:62440 | Serial | 3697 | ||
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Author | Kong, M.; Vagov, A.; Partoens, B.; Peeters, F.M.; Ferreira, W.P.; Farias, G.A. | ||||
Title | Nonlinear screening in large two-dimensional Coulomb clusters | Type | A1 Journal article | ||
Year | 2004 | Publication | Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics | Abbreviated Journal | Phys Rev E |
Volume | 70 | Issue | Pages | 051807,1-6 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000225970500071 | Publication Date | 2004-11-22 | |
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 | 4 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2004 IF: NA | |||
Call Number | UA @ lucian @ c:irua:62444 | Serial | 2358 | ||
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Author | Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J. | ||||
Title | Exploring possibilities of band gap measurement with off-axis EELS in TEM | Type | A1 Journal article | ||
Year | 2018 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
Volume | 189 | Issue | 189 | Pages | 76-84 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000432868500008 | Publication Date | 2018-03-29 | |
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 | 7 | Open Access | OpenAccess |
Notes | ; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ; | Approved | Most recent IF: 2.843 | ||
Call Number | UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472 | Serial | 5026 | ||
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Author | Kus, M.; Altantzis, T.; Vercauteren, S.; Caretti, I.; Leenaerts, O.; Batenburg, K.J.; Mertens, M.; Meynen, V.; Partoens, B.; Van Doorslaer, S.; Bals, S.; Cool, P. | ||||
Title | Mechanistic Insight into the Photocatalytic Working of Fluorinated Anatase {001} Nanosheets | Type | A1 Journal article | ||
Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 121 | Issue | 121 | Pages | 26275-26286 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Laboratory of adsorption and catalysis (LADCA) | ||||
Abstract | Anatase nanosheets with exposed {001} facets have gained increasing interest for photocatalytic applications. To fully understand the structure-to-activity relation, combined experimental and computational methods have been exploited. Anatase nanosheets were prepared under hydrothermal conditions in the presence of fluorine ions. High resolution scanning transmission electron microscopy was used to fully characterize the synthesized material, confirming the TiO2 nanosheet morphology. Moreover, the surface structure and composition of a single nanosheet could be determined by annular bright-field scanning transmission electron microscopy (ABF-STEM) and STEM electron energy loss spectroscopy (STEM-EELS). The photocatalytic activity was tested for the decomposition of organic dyes rhodamine 6G and methyl orange and compared to a reference TiO2 anatase sample. The anatase nanosheets with exposed {001} facets revealed a significantly lower photocatalytic activity compared to the reference. In order to understand the mechanism for the catalytic performance, and to investigate the role of the presence of F−, light-induced electron paramagnetic resonance (EPR) experiments were performed. The EPR results are in agreement with TEM, proving the presence of Ti3+ species close to the surface of the sample and allowing the analysis of the photoinduced formation of paramagnetic species. Further, ab initio calculations of the anisotropic effective mass of electrons and electron holes in anatase show a very high effective mass of electrons in the [001] direction, having a negative impact on the mobility of electrons toward the {001} surface and thus the photocatalysis. Finally, motivated by the experimental results that indicate the presence of fluorine atoms at the surface, we performed ab initio calculations to determine the position of the band edges in anatase slabs with different terminations of the {001} surface. The presence of fluorine atoms near the surface is shown to strongly shift down the band edges, which indicates another reason why it can be expected that the prepared samples with a large amount of {001} surface, but with fluorine atoms near the surface, show only a low photocatalytic activity. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000417228500017 | Publication Date | 2017-11-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 20 | Open Access | OpenAccess |
Notes | The authors acknowledge the University of Antwerp for financial support in the frame of a GOA project. S.B. acknowledges funding from the European Research Council under the Seventh Framework Program (FP7), ERC Grant No. 335078 COLOURATOM. S.V.D. and V.M. acknowledge funding from the Fund for Scientific Research-Flanders (G.0687.13). T.A. acknowledges financial support from the Research Foundation Flanders (FWO, Belgium) through a postdoctoral grant. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); saraecas; ECAS_Sara; | Approved | Most recent IF: 4.536 | ||
Call Number | EMAT @ emat @c:irua:147240UA @ admin @ c:irua:147240 | Serial | 4771 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Adsorption of small molecules on graphene | Type | A1 Journal article | ||
Year | 2009 | Publication | Microelectronics journal | Abbreviated Journal | Microelectron J |
Volume | 40 | Issue | 4/5 | Pages | 860-862 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment. | ||||
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Publisher | Place of Publication | Luton | Editor | ||
Language | Wos | 000265870200058 | Publication Date | 2008-12-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0026-2692; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.163 | Times cited | 116 | Open Access | |
Notes | Approved | Most recent IF: 1.163; 2009 IF: 0.778 | |||
Call Number | UA @ lucian @ c:irua:77030 | Serial | 65 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study | Type | A1 Journal article | ||
Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 77 | Issue | Pages | 125416,1-6 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e., charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000254543000133 | Publication Date | 2008-03-18 | |
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 | 1392 | Open Access | |
Notes | This work was supported by the Flemish Science Foundation FWO-Vl, by the NOI-BOF of the University of Antwerp, and by the Belgian Science Policy IAP. | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | ||
Call Number | UA @ lucian @ c:irua:69634 | Serial | 67 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Graphene: a perfect nanoballoon | Type | A1 Journal article | ||
Year | 2008 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 93 | Issue | 19 | Pages | 193107,1-193107,3 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000260944100090 | Publication Date | 2008-11-12 | |
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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 | 295 | Open Access | |
Notes | This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). | Approved | Most recent IF: 3.411; 2008 IF: 3.726 | ||
Call Number | UA @ lucian @ c:irua:73196 | Serial | 1368 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles | Type | A1 Journal article | ||
Year | 2009 | Publication | Physical review : B : solid state | Abbreviated Journal | Phys Rev B |
Volume | 80 | Issue | 24 | Pages | 245422,1-245422,6 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We performed ab initio density-functional theory calculations to investigate the process of hydrogenation of a bilayer of graphene. 50% hydrogen coverage is possible in case that the hydrogen atoms are allowed to adsorb on both sides of the bilayer. In this case interlayer chemical bonding occurs which stabilizes the structure. At maximum coverage, a bilayer of graphane is formed which has properties that are similar to those of a single layer of graphane. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000273229200126 | 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 | 113 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2009 IF: 3.475 | |||
Call Number | UA @ lucian @ c:irua:80578 | Serial | 1535 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Paramagnetic adsorbates on graphene: a charge transfer analysis | Type | A1 Journal article | ||
Year | 2008 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 92 | Issue | 24 | Pages | 243125,1-3 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000256934900099 | Publication Date | 2008-06-24 | |
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 | 79 | Open Access | |
Notes | This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged. | Approved | Most recent IF: 3.411; 2008 IF: 3.726 | ||
Call Number | UA @ lucian @ c:irua:69619 | Serial | 2552 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Tunable double Dirac cone spectrum in bilayer \alpha-graphyne | Type | A1 Journal article | ||
Year | 2013 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 103 | Issue | 1 | Pages | 013105-4 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Monolayer alpha-graphyne was recently proposed as a new all-carbon material having an electronic spectrum consisting of Dirac cones. Based on a first-principles investigation of bilayer alpha-graphyne, we show that the electronic band structure is qualitatively different from its monolayer form and depends crucially on the stacking mode of the two layers. Two stable stacking modes are found: a configuration with a gapless parabolic band structure, similar to AB stacked bilayer graphene, and another one which exhibits a doubled Dirac-cone spectrum. The latter can be tuned by an electric field with a gap opening rate of 0.3 eA. (C) 2013 AIP Publishing LLC. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000321497200032 | Publication Date | 2013-07-01 | |
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 | 58 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the ESF EuroGRAPHENE project CONGRAN. ; | Approved | Most recent IF: 3.411; 2013 IF: 3.515 | ||
Call Number | UA @ lucian @ c:irua:109821 | Serial | 3740 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M. | ||||
Title | Water on graphene: hydrophobicity and dipole moment using density functional theory | Type | A1 Journal article | ||
Year | 2009 | Publication | Physical review : B : solid state | Abbreviated Journal | Phys Rev B |
Volume | 79 | Issue | 23 | Pages | 235440,1-235440,5 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000267699500147 | Publication Date | 2009-06-29 | |
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 | 292 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2009 IF: 3.475 | |||
Call Number | UA @ lucian @ c:irua:77693 | Serial | 3904 | ||
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Author | Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C. | ||||
Title | The work function of few-layer graphene | Type | A1 Journal article | ||
Year | 2017 | Publication | Journal of physics : condensed matter | Abbreviated Journal | |
Volume | 29 | Issue | 3 | Pages | 035003 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | A theoretical and experimental study of the work function of few-layer graphene is reported. The influence of the number of layers on the work function is investigated in the presence of a substrate, a molecular dipole layer, and combinations of the two. The work function of few-layer graphene is almost independent of the number of layers with only a difference between monolayer and multilayer graphene of about 60 meV. In the presence of a charge-donating substrate the charge distribution is found to decay exponentially away from the substrate and this is directly reflected in the work function of few-layer graphene. A dipole layer changes the work function only when placed in between the substrate and few-layer graphene through a change of the charge transfer between the two. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000425250600002 | Publication Date | 2016-11-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 61 | Open Access | ||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:164938 | Serial | 8760 | ||
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Author | Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M. | ||||
Title | First-principles investigation of graphene fluoride and graphane | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 82 | Issue | 19 | Pages | 195436,1-195436,6 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000284399200004 | Publication Date | 2010-11-18 | |
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 | 367 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-V1), the NOI-BOF of the University of Antwerp, the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Grant No. FW/08/01). A.D.H. also acknowledges support from ANPCyT (Grant No. PICT 2008-2236). ; | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:86916 | Serial | 1212 | ||
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Author | Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. | ||||
Title | First-principles investigation of B- and N-doped fluorographene | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 88 | Issue | 3 | Pages | 035434-35435 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000322083700002 | Publication Date | 2013-07-22 | |
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 | 16 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:109807 | Serial | 1210 | ||
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Author | Leenaerts, O.; Schoeters, B.; Partoens, B. | ||||
Title | Stable kagome lattices from group IV elements | 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 | 115202 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | A thorough investigation of three-dimensional kagome lattices of group IV elements is performed with first-principles calculations. The investigated kagome lattices of silicon and germanium are found to be of similar stability as the recently proposed carbon kagome lattice. Carbon and silicon kagome lattices are both direct-gap semiconductors but they have qualitatively different electronic band structures. While direct optical transitions between the valence and conduction bands are allowed in the carbon case, no such transitions can be observed for silicon. The kagome lattice of germanium exhibits semimetallic behavior but can be transformed into a semiconductor after compression. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000351900700003 | Publication Date | 2015-03-10 | |
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 | 12 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government – department EWI. ; | Approved | Most recent IF: 3.836; 2015 IF: 3.736 | ||
Call Number | c:irua:125516 | Serial | 3144 | ||
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Author | Leenaerts, O.; Vercauteren, S.; Partoens, B. | ||||
Title | Band alignment of lateral two-dimensional heterostructures with a transverse dipole | Type | A1 Journal article | ||
Year | 2017 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 110 | Issue | 110 | Pages | 181602 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | It was recently shown that the electronic band alignment in lateral two-dimensional heterostructures is strongly dependent on the system geometry, such as heterostructure width and layer thickness. This is so even in the absence of polar edge terminations because of the appearance of an interface dipole between the two different materials. In this study, this work is expanded to include two-dimensional materials that possess an electronic dipole over their surface, i.e., in the direction transverse to the crystal plane. To this end, a heterostucture consisting of polar hydrofluorinated graphene and non-polar graphane layers is studied with first-principles calculations. As for nonpolar heterostructures, a significant geometry dependence is observed with two different limits for the band offset. For infinitely wide heterostructures, the potential step in the vacuum is equally divided over the two sides of the heterostructure, resulting in a finite potential step in the heterostructure. For infinitely thick heterostructure slabs, on the other hand, the band offset is reduced, similar to the three-dimensional case. | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000400931900014 | Publication Date | 2017-05-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 4 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-VI). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; | Approved | Most recent IF: 3.411 | ||
Call Number | UA @ lucian @ c:irua:143755 | Serial | 4586 | ||
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Author | Leenaerts, O.; Vercauteren, S.; Schoeters, B.; Partoens, B. | ||||
Title | System-size dependent band alignment in lateral two-dimensional heterostructures | Type | A1 Journal article | ||
Year | 2016 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
Volume | 3 | Issue | 3 | Pages | 025012 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic band alignment in semiconductor heterostructures is a key factor for their use in electronic applications. The alignment problem has been intensively studied for bulk systems but is less well understood for low-dimensional heterostructures. In this work we investigate the alignment in two-dimensional lateral heterostructures. First-principles calculations are used to show that the electronic band offset depends crucially on the width and thickness of the heterostructure slab. The particular heterostructures under study consist of thin hydrogenated and fluorinated diamond slabs which are laterally joined together. Two different limits for the band offset are observed. For infinitely wide heterostructures the vacuum potential above the two materials is aligned leading to a large step potential within the heterostructure. For infinitely thick heterostructure slabs, on the other hand, there is no potential step in the heterostructure bulk, but a large potential step in the vacuum region above the heterojunction is observed. The band alignment in finite systems depends on the particular dimensions of the system. These observations are shown to result from an interface dipole at the heterojunction that tends to align the band structures. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000378571400032 | Publication Date | 2016-04-13 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2053-1583 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.937 | Times cited | 19 | Open Access | |
Notes | This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government— department EWI. | Approved | Most recent IF: 6.937 | ||
Call Number | c:irua:132792 c:irua:132792 | Serial | 4055 | ||
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Author | Leoni, P.; Partoens, B.; Peeters, F.M. | ||||
Title | Influence of strain on the Stark effect in InP/GaInP quantum discs | Type | A1 Journal article | ||
Year | 2005 | Publication | Physica. E: Low-dimensional systems and nanostructures | Abbreviated Journal | Physica E |
Volume | 26 | Issue | Pages | 312-316 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | North-Holland | Place of Publication | Amsterdam | Editor | |
Language | Wos | 000227249000065 | Publication Date | 2004-12-16 | |
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 | 1 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 2005 IF: 0.946 | |||
Call Number | UA @ lucian @ c:irua:62429 | Serial | 1636 | ||
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Author | Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W. | ||||
Title | Dielectric mismatch effect on coupled impurity states in a freestanding nanowire | Type | A1 Journal article | ||
Year | 2009 | Publication | Microelectronics journal | Abbreviated Journal | Microelectron J |
Volume | 40 | Issue | 3 | Pages | 446-448 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We studied the coupled impurity states in a freestanding semiconductor nanowire (NW), within the effective mass approximation and including the effect of the dielectric mismatch, by using finite element method. Bonding and anti-bonding states are found and their energies converge with increasing distance di between the two impurities. The dependence of the binding energy on the wire radius R and the distance di between the two impurities is investigated, and we compare it with the result of a freestanding NW that contains a single impurity. | ||||
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Publisher | Place of Publication | Luton | Editor | ||
Language | Wos | 000264694700017 | Publication Date | 2008-07-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0026-2692; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.163 | Times cited | 4 | Open Access | |
Notes | Approved | Most recent IF: 1.163; 2009 IF: 0.778 | |||
Call Number | UA @ lucian @ c:irua:76410 | Serial | 690 | ||
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Author | Li, B.; Partoens, B.; Peeters, F.M.; Magnus, W. | ||||
Title | Dielectric mismatch effect on coupled shallow impurity states in a semiconductor nanowire | Type | A1 Journal article | ||
Year | 2009 | Publication | Physical review : B : solid state | Abbreviated Journal | Phys Rev B |
Volume | 79 | Issue | 8 | Pages | 085306,1-085306,7 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Coupled shallow impurity states in a freestanding semiconductor nanowire and in a semiconductor nanowire surrounded by a metallic gate are studied within the effective-mass approximation. Bonding and antibonding states are found due to the coupling of the two impurities, and their energy converges with increasing distance di between the two impurities. The dependences of the binding energy on the wire radius R, the distance di between the two impurities, and the impurity radial position in the nanowire are examined. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000263816000051 | Publication Date | 2009-02-09 | |
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 | 11 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2009 IF: 3.475 | |||
Call Number | UA @ lucian @ c:irua:76223 | Serial | 691 | ||
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Author | Li, B.; Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. | ||||
Title | Dielectric mismatch effect on shallow impurity states in a semiconductor nanowire | Type | A1 Journal article | ||
Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 77 | Issue | Pages | 115335,1-10 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000254542800131 | Publication Date | 2008-03-19 | |
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 | 24 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
Call Number | UA @ lucian @ c:irua:69630 | Serial | 692 | ||
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