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Author Zarenia, M.; Vasilopoulos, P.; Peeters, F.M.
  Title Magnetotransport in periodically modulated bilayer graphene Type A1 Journal article
  Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 85 Issue 24 Pages 245426-245426,10
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Magnetotransport in bilayer graphene in the presence of a weak and periodic potential is investigated in the presence of a perpendicular magnetic field B. The modulation broadens the Landau levels into bands and for weak magnetic fields leads to the well-known Weiss oscillations in their bandwidth and their transport coefficients at very low B and to the Shubnikov-de Haas oscillations at larger B. The amplitude of the Weiss oscillations is severely reduced if the periodic potentials applied to the two layers oscillate out of phase. We also contrast some results with those corresponding to single-layer graphene. Relative to them the flat-band condition and the oscillation amplitude differ substantially, due to the interlayer coupling, and agree only when this coupling is extremely weak. We further show that the Hall conductivity exhibits the well-known steps at half-integer and integer multiples of 4e(2)/h in single-layer and bilayer graphene, respectively, even for very weak magnetic fields. The results are pertinent to weak and periodic corrugations when the potential modulation dominates the strain-induced magnetic modulation.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000305253600012 Publication Date 2012-06-14
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 21 Open Access
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program EuroGRAPHENE (project CON-GRAN), and the Canadian NSERC Grant No. OGP0121756. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
  Call Number UA @ lucian @ c:irua:99077 Serial 1934
Permanent link to this record
 

 
Author Ariskin, D.A.; Schweigert, I.V.; Alexandrov, A.L.; Bogaerts, A.; Peeters, F.M.
  Title Modeling of chemical processes in the low pressure capacitive radio frequency discharges in a mixture of Ar/C2H2 Type A1 Journal article
  Year 2009 Publication Journal of applied physics Abbreviated Journal J Appl Phys
  Volume 105 Issue 6 Pages 063305,1-063305,9
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract We study the properties of a capacitive 13.56 MHz discharge with a mixture of Ar/C<sub>2</sub>H<sub>2</sub> taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for electron motion and the fluid approach for negative and positive ion transports and plasmochemical processes. A significant change in plasma parameters related to injection of 5.8% portion of acetylene in argon was observed and analyzed. We found that the electronegativity of the mixture is about 30%. The densities of negatively and positively charged heavy hydrocarbons are sufficiently large to be precursors for the formation of nanoparticles in the discharge volume.
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000264774000059 Publication Date 2009-03-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.068 Times cited (up) 21 Open Access
  Notes Approved Most recent IF: 2.068; 2009 IF: 2.072
  Call Number UA @ lucian @ c:irua:74496 Serial 2121
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Author Redli<<0144>>ski, P.; Peeters, F.M.
  Title Optical properties of free-standing GaAs semiconductor nanowires and their dependence on the growth direction Type A1 Journal article
  Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 77 Issue Pages 075329,1-6
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000253764200109 Publication Date 2008-02-26
  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 (up) 21 Open Access
  Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
  Call Number UA @ lucian @ c:irua:69629 Serial 2475
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Author Michel, K.H.; Copley, J.R.D.
  Title Orientational mode coupling, diffuse scattering, and the order-disorder phase transition in solid C60 Type A3 Journal article
  Year 1997 Publication Zeitschrift für Physik: B: condensed matter and quanta Abbreviated Journal
  Volume 103 Issue Pages 369-376
  Keywords A3 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Berlin Editor
  Language Wos A1997XL52100005 Publication Date 0000-00-00
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0340-224x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited (up) 21 Open Access
  Notes Approved Most recent IF: NA
  Call Number UA @ lucian @ c:irua:21181 Serial 2517
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Author Papp, G.; Peeters, F.M.
  Title Strong wave-vector filtering and nearly 100% spin polarization through resonant tunneling antisymmetrical magnetic structure (vol 81, pg 691, 2002) Type L1 Letter to the editor
  Year 2003 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
  Volume 82 Issue 20 Pages 3570-3570
  Keywords L1 Letter to the editor; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000182823300065 Publication Date 2003-05-15
  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 (up) 21 Open Access
  Notes Approved Most recent IF: 3.411; 2003 IF: 4.049
  Call Number UA @ lucian @ c:irua:103295 Serial 3185
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Author Croitoru, M.D.; Shanenko, A.A.; Kaun, C.C.; Peeters, F.M.
  Title Superconducting nanowires: interplay of discrete transverse modes with supercurrent Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
  Volume 80 Issue 2 Pages 024513,1-024513,11
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
  Abstract From a numerical solution of the Bogoliubov-de Gennes equations, we investigate an interplay of the transverse discrete modes with a longitudinal supercurrent in a metallic cylindrical superconducting nanowire. The superconductor-to-normal transition induced by a longitudinal superflow of electrons is found to occur as a cascade of jumps in the order parameter (supercurrent and superfluid density) as a function of the superfluid velocity for diameters d<1015 nm (for Al parameters) and sufficiently low temperatures T<0.30.4Tc, with Tc the critical temperature. When approaching Tc, the jumps are smoothed into steplike but continuous drops. A similar picture occurs for d>1520 nm. Only when the diameter exceeds 5070 nm the quantum-size cascades are fully washed out, and we arrive at the mesoscopic regime. Below this regime the critical current density jc exhibits the quantum-size oscillations with pronounced resonant enhancements: the smaller the diameter, the more significant is the enhancement. Thickness fluctuations of real samples will smooth out such oscillations into an overall growth of jc with decreasing nanowire diameter.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000268617500092 Publication Date 2009-07-22
  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 (up) 21 Open Access
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
  Call Number UA @ lucian @ c:irua:77949 Serial 3358
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Author Adami, O.-A.; Jelić, Ž.L.; Xue, C.; Abdel-Hafiez, M.; Hackens, B.; Moshchalkov, V.V.; Milošević, M.V.; Van de Vondel, J.; Silhanek, A.V.
  Title Onset, evolution, and magnetic braking of vortex lattice instabilities in nanostructured superconducting films Type A1 Journal article
  Year 2015 Publication Physical review: B: condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 92 Issue 92 Pages 134506
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract In 1976, Larkin and Ovchinnikov [Zh. Eksp. Teor. Fiz. 68, 1915 (1975) [Sov. Phys.–JETP 41, 960 (1976)]] predicted that vortex matter in superconductors driven by an electrical current can undergo an abrupt dynamic transition from a flux-flow regime to a more dissipative state at sufficiently high vortex velocities. Typically, this transition manifests itself as a large voltage jump at a particular current density, so-called instability current density J∗, which is smaller than the depairing current. By tuning the effective pinning strength in Al films, using an artificial periodic pinning array of triangular holes, we show that a unique and well-defined instability current density exists if the pinning is strong, whereas a series of multiple voltage transitions appear in the relatively weaker pinning regime. This behavior is consistent with time-dependent Ginzburg-Landau simulations, where the multiple-step transition can be unambiguously attributed to the progressive development of vortex chains and subsequently phase-slip lines. In addition, we explore experimentally the magnetic braking effects, caused by a thick Cu layer deposited on top of the superconductor, on the instabilities and the vortex ratchet effect.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000362433200003 Publication Date 2015-10-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 21 Open Access
  Notes ACKNOWLEDGMENTS: This work was partially supported by the Fonds de la Recherche Scientifique-FNRS, the Methusalem Funding of the Flemish Government, the Research Foundation-Flanders (FWO), and COST Action MP1201. The work of A.V.S. and Z.L.J. is partially supported by “Mandat d’Impulsion Scientifique” MIS F.4527.13 of the F.R.S.-FNRS. B.H. is an associate researcher of the Fonds de la Recherche Scientifique- FNRS. The authors thank J. Cuppens for the data analysis at the early stage of this work, R. Delamare for his valuable help during the fabrication of the samples, and G. Grimaldi for helpful discussions. Approved Most recent IF: 3.836; 2015 IF: 3.736
  Call Number c:irua:128747 Serial 3981
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Author da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M.
  Title Energy levels of bilayer graphene quantum dots Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 92 Issue 92 Pages 115437
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Within a tight binding approach we investigate the energy levels of hexagonal and triangular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We study AA- and AB-(Bernal) stacked BLG QDs and obtain the energy levels in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). Our results show that the size dependence of the energy levels is different from that of monolayer graphene QDs. The energy spectrum of AB-stacked BLG QDs with zigzag edges exhibits edge states which spread out into the opened energy gap in the presence of a perpendicular electric field. We found that the behavior of these edges states is different for the hexagonal and triangular geometries. In the case of AA-stacked BLG QDs, the electron and hole energy levels cross each other in both cases of armchair and zigzag edges as the dot size or the applied bias increases.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000361663700003 Publication Date 2015-09-24
  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 (up) 21 Open Access
  Notes ; This work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
  Call Number UA @ lucian @ c:irua:128726 Serial 4173
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Author Michel, K.H.; Costamagna; Peeters, F.M.
  Title 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 (up) 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 Van der Donck, M.; Zarenia, M.; Peeters, F.M.
  Title Strong valley Zeeman effect of dark excitons in monolayer transition metal dichalcogenides in a tilted magnetic field Type A1 Journal article
  Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 97 Issue 8 Pages 081109
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The dependence of the excitonic photoluminescence (PL) spectrum of monolayer transition metal dichalcogenides (TMDs) on the tilt angle of an applied magnetic field is studied. Starting from a four-band Hamiltonian we construct a theory which quantitatively reproduces the available experimental PL spectra for perpendicular and in-plane magnetic fields. In the presence of a tilted magnetic field, we demonstrate that the dark exciton PL peaks brighten due to the in-plane component of the magnetic field and split for light with different circular polarizations as a consequence of the perpendicular component of the magnetic field. This splitting is more than twice as large as the splitting of the bright exciton peaks in tungsten-based TMDs. We propose an experimental setup that will allow for accessing the predicted splitting of the dark exciton peaks in the PL spectrum.
  Address
  Corporate Author Thesis
  Publisher American Physical Society Place of Publication New York, N.Y Editor
  Language Wos 000425603600001 Publication Date 2018-02-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 21 Open Access
  Notes ; This Rapid Communication was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for MVDD and by the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:149913UA @ admin @ c:irua:149913 Serial 4948
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Author Yagmurcukardes, M.; Bacaksiz, C.; Unsal, E.; Akbali, B.; Senger, R.T.; Sahin, H.
  Title Strain mapping in single-layer two-dimensional crystals via Raman activity Type A1 Journal article
  Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 97 Issue 11 Pages 115427
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract By performing density functional theory-based ab initio calculations, Raman-active phonon modes of single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding activities of the Raman-active modes are calculated. Our findings confirm the Raman spectrum of the unstrained 2D crystals and provide expected variations in the Raman-active modes of the crystals under in-plane biaxial strain. The results are summarized as follows: (i) frequencies of the phonon modes soften (harden) under applied tensile (compressive) strains; (ii) the response of the Raman activities to applied strain for the in-plane and out-of-plane vibrational modes have opposite trends, thus, the built-in strains in the materials can be monitored by tracking the relative activities of those modes; (iii) in particular, the A peak in single-layer Si and Ge disappears under a critical tensile strain; (iv) especially in mono-and diatomic single layers, the shift of the peak frequencies is a stronger indication of the strain rather than the change in Raman activities; (v) Raman-active modes of single-layer ReX2 (X = S, Se) are almost irresponsive to the applied strain. Strain-induced modifications in the Raman spectrum of 2D materials in terms of the peak positions and the relative Raman activities of the modes could be a convenient tool for characterization.
  Address
  Corporate Author Thesis
  Publisher American Physical Society Place of Publication New York, N.Y Editor
  Language Wos 000427799300006 Publication Date 2018-03-19
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 21 Open Access
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 116C073. ; Approved Most recent IF: 3.836
  Call Number UA @ lucian @ c:irua:150840UA @ admin @ c:irua:150840 Serial 4979
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Author Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.
  Title Electro-optical properties of monolayer and bilayer boron-doped C₃N: Tunable electronic structure via strain engineering and electric field Type A1 Journal article
  Year 2020 Publication Carbon Abbreviated Journal Carbon
  Volume 168 Issue Pages 220-229
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract In this work, the structural, electronic and optical properties of monolayer and bilayer of boron doped C3N are investigated by means of density functional theory-based first-principles calculations. Our results show that with increasing the B dopant concentration from 3.1% to 12.5% in the hexagonal pattern, an indirect-to-direct band gap (0.8 eV) transition occurs. Furthermore, we study the effect of electric field and strain on the B doped C3N bilayer (B-C3N@2L). It is shown that by increasing E-field strength from 0.1 to 0.6V/angstrom, the band gap displays almost a linear decreasing trend, while for the > 0.6V/angstrom, we find dual narrow band gap with of 50 meV (in parallel E-field) and 0.4 eV (in antiparallel E-field). Our results reveal that in-plane and out-of-plane strains can modulate the band gap and band edge positions of the B-C3N@2L. Overall, we predict that B-C3N@2L is a new platform for the study of novel physical properties in layered two-dimensional materials (2DM) which may provide new opportunities to realize high-speed low-dissipation devices. (C) 2020 Elsevier Ltd. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000565900900008 Publication Date 2020-07-13
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 10.9 Times cited (up) 21 Open Access
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government(MSIT) (NRF-2017R1A2B2011989). M. Yagmurcukardes acknowledges Flemish Science Foundation (FWO-VI) by a postdoctoral fellowship. ; Approved Most recent IF: 10.9; 2020 IF: 6.337
  Call Number UA @ admin @ c:irua:171914 Serial 6500
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Author Zhou, Z.; Tan, Y.; Yang, Q.; Bera, A.; Xiong, Z.; Yagmurcukardes, M.; Kim, M.; Zou, Y.; Wang, G.; Mishchenko, A.; Timokhin, I.; Wang, C.; Wang, H.; Yang, C.; Lu, Y.; Boya, R.; Liao, H.; Haigh, S.; Liu, H.; Peeters, F.M.; Li, Y.; Geim, A.K.; Hu, S.
  Title Gas permeation through graphdiyne-based nanoporous membranes Type A1 Journal article
  Year 2022 Publication Nature communications Abbreviated Journal Nat Commun
  Volume 13 Issue 1 Pages 4031-4036
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeance. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal with a larger unit cell. Despite being nearly a hundred of nanometers thick, the membranes allow fast, Knudsen-type permeation of light gases such as helium and hydrogen whereas heavy noble gases like xenon exhibit strongly suppressed flows. Using isotope and cryogenic temperature measurements, the seemingly conflicting characteristics are explained by a high density of straight-through holes (direct porosity of similar to 0.1%), in which heavy atoms are adsorbed on the walls, partially blocking Knudsen flows. Our work offers important insights into intricate transport mechanisms playing a role at nanoscale.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000918423100001 Publication Date 2022-07-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 16.6 Times cited (up) 21 Open Access OpenAccess
  Notes Approved Most recent IF: 16.6
  Call Number UA @ admin @ c:irua:194402 Serial 7308
Permanent link to this record
 

 
Author Shayeganfar, F.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M.
  Title Monolayer alkali and transition-metal monoxides : MgO, CaO, MnO, and NiO Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal
  Volume 95 Issue 14 Pages 144109
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Two-dimensional crystals with strong interactions between layers has attracted increasing attention in recent years in a variety of fields. In particular, the growth of a single layer of oxide materials (e.g., MgO, CaO, NiO, and MnO) over metallic substrates were found to display different physical properties than their bulk. In this study, we report on the physical properties of a single layer of metallic oxide materials and compare their properties with their bulk and other two-dimensional (2D) crystals. We found that the planar structure of metallic monoxides are unstable whereas the buckled structures are thermodynamically stable. Also, the 2D-MnO and NiO exhibit different magnetic (ferromagnetic) and optical properties than their bulk, whereas band-gap energy and linear stiffness are found to be decreasing from NiO to MgO. Our findings provide insight into oxide thin-film technology applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000399792400001 Publication Date 2017-04-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited (up) 21 Open Access
  Notes Approved no
  Call Number UA @ admin @ c:irua:152654 Serial 8278
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Author Freire, J.A.K.; Matulis, A.; Peeters, F.M.; Freire, V.N.; Farias, G.A.
  Title Confinement of two-dimensional excitons in a non-homogeneous magnetic field Type A1 Journal article
  Year 2000 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 61 Issue Pages 2895-2903
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000085348300074 Publication Date 2002-07-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 22 Open Access
  Notes Approved Most recent IF: 3.836; 2000 IF: NA
  Call Number UA @ lucian @ c:irua:28515 Serial 489
Permanent link to this record
 

 
Author Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; van den Broeck, C.
  Title Diffusion of interacting particles in discrete geometries Type A1 Journal article
  Year 2013 Publication Physical review letters Abbreviated Journal Phys Rev Lett
  Volume 111 Issue 11 Pages 110601
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical expressions are obtained in the absence of correlations, showing that the self-diffusion can exceed the transport diffusion if the free-energy function is concave. The effect of correlations is elucidated by comparison with numerical results. Quantitative agreement is obtained with recent experimental data for diffusion in a nanoporous zeolitic imidazolate framework material, ZIF-8.
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000324233800001 Publication Date 2013-09-11
  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 (up) 22 Open Access
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen). ; Approved Most recent IF: 8.462; 2013 IF: 7.728
  Call Number UA @ lucian @ c:irua:111176 Serial 699
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Author da Silva, R.M.; Milošević, M.V.; Dominguez, D.; Peeters, F.M.; Albino Aguiar, J.
  Title Distinct magnetic signatures of fractional vortex configurations in multiband superconductors Type A1 Journal article
  Year 2014 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
  Volume 105 Issue 23 Pages 232601
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Vortices carrying fractions of a flux quantum are predicted to exist in multiband superconductors, where vortex core can split between multiple band-specific components of the superconducting condensate. Using the two-component Ginzburg-Landau model, we examine such vortex configurations in a two-band superconducting slab in parallel magnetic field. The fractional vortices appear due to the band-selective vortex penetration caused by different thresholds for vortex entry within each band-condensate, and stabilize near the edges of the sample. We show that the resulting fractional vortex configurations leave distinct fingerprints in the static measurements of the magnetization, as well as in ac dynamic measurements of the magnetic susceptibility, both of which can be readily used for the detection of these fascinating vortex states in several existing multiband superconductors. (C) 2014 AIP Publishing LLC.
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000346266000066 Publication Date 2014-12-09
  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 (up) 22 Open Access
  Notes ; This work was supported by the Brazilian science agencies CAPES (Grant No. PNPD 223038.003145/2011-00), CNPq (Grant Nos. 307552/2012-8, 141911/2012-3, and APV-4 02937/2013-9), and FACEPE (Grant Nos. APQ-0202-1.05/10 and BCT-0278-1.05/ 11), the Research Foundation Flanders (FWO-Vlaanderen), and by the CNPq-FWO cooperation programme (CNPq Grant No. 490297/2009-9). D.D. acknowledges support from CONICET, CNEA, and ANPCyT-PICT2011-1537. The authors thank A. A. Shanenko for extensive discussions on the topic. ; Approved Most recent IF: 3.411; 2014 IF: 3.302
  Call Number UA @ lucian @ c:irua:122775 Serial 742
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Author Çakir, D.; Sevik, C.; Peeters, F.M.
  Title Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers Type A1 Journal article
  Year 2014 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal J Mater Chem C
  Volume 2 Issue 46 Pages 9842-9849
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000344998700007 Publication Date 2014-10-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2050-7526;2050-7534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.256 Times cited (up) 22 Open Access
  Notes ; Part of this work is supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish Government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; Approved Most recent IF: 5.256; 2014 IF: 4.696
  Call Number UA @ lucian @ c:irua:122157 Serial 1046
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Author Leadley, D.R.; Nicholas, R.J.; Xu, W.; Peeters, F.M.; Devreese, J.T.; Singleton, J.; Perenboom, J.A.; van Bockstal, L.; Herlach, F.; Foxon, C.T.; Harris, J.J.
  Title High-field magnetoresistance in GaAs/Ga0.7Al0.3As heterojunctions arising from elastic and inelastic scattering Type A1 Journal article
  Year 1993 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 48 Issue 8 Pages 5457-5468
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos A1993LV38500055 Publication Date 2002-07-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.736 Times cited (up) 22 Open Access
  Notes Approved CHEMISTRY, PHYSICAL 77/144 Q3 # MATHEMATICS, INTERDISCIPLINARY 19/101 Q1 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 17/35 Q2 #
  Call Number UA @ lucian @ c:irua:5750 Serial 1430
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Author Deo, P.S.; Peeters, F.M.; Schweigert, V.A.
  Title Mesoscopic superconducting disks Type A1 Journal article
  Year 1999 Publication Superlattices and microstructures Abbreviated Journal Superlattice Microst
  Volume 25 Issue Pages 1195-1211
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000082323800050 Publication Date 2002-09-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0749-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.123 Times cited (up) 22 Open Access
  Notes Approved Most recent IF: 2.123; 1999 IF: 0.649
  Call Number UA @ lucian @ c:irua:26991 Serial 2001
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Author Berdiyorov, G.R.; Milošević, M.V.; Savel'ev, S.; Kusmartsev, F.; Peeters, F.M.
  Title Parametric amplification of vortex-antivortex pair generation in a Josephson junction Type A1 Journal article
  Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 90 Issue 13 Pages 134505
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using advanced three-dimensional simulations, we show that an Abrikosov vortex, trapped inside a cavity perpendicular to an artificial Josephson junction, can serve as a very efficient source for generation of Josephson vortex-antivortex pairs in the presence of the applied electric current. In such a case, the nucleation rate of the pairs can be tuned in a broad range by an out-of-plane ac magnetic field in a broad range of frequencies. This parametrically amplified vortex-antivortex nucleation can be considered as a macroscopic analog of the dynamic Casimir effect, where fluxon pairs mimic the photons and the ac magnetic field plays the role of the oscillating mirrors. The emerging vortex pairs in our system can be detected by the pronounced features in the measured voltage characteristics, or through the emitted electromagnetic radiation, and exhibit resonant dynamics with respect to the frequency of the applied magnetic field. Reported tunability of the Josephson oscillations can be useful for developing high-frequency emission devices.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000344025100003 Publication Date 2014-10-06
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 22 Open Access
  Notes ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Leverhulme Trust. G.R.B. acknowledges support from a EU-Marie Curie individual grant (Grant No. 253057) ; Approved Most recent IF: 3.836; 2014 IF: 3.736
  Call Number UA @ lucian @ c:irua:121176 Serial 2553
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Author Hao, Y.L.; Djotyan, A.P.; Avetisyan, A.A.; Peeters, F.M.
  Title Shallow donor states near a semiconductor-insulator-metal interface Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
  Volume 80 Issue 3 Pages 035329,1-035329,10
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The lowest energy electronic states of a donor located near a semiconductor-insulator-metal interface are investigated within the effective mass approach. The effect of the finite thickness of the insulator between the semiconductor and the metallic gate on the energy levels is studied. The lowest energy states are obtained through a variational approach, which takes into account the influence of all image charges that arise due to the presence of the metallic and the dielectric interfaces. We compare our results with a numerical exact calculation using the finite element technique.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000268617800101 Publication Date 2009-07-30
  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 (up) 22 Open Access
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
  Call Number UA @ lucian @ c:irua:77950 Serial 2989
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Author Geurts, R.; Milošević, M.V.; Peeters, F.M.
  Title Stabilization of vortex-antivortex configurations in mesoscopic superconductors by engineered pinning Type A1 Journal article
  Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 75 Issue Pages 184511,1-11
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000246890600093 Publication Date 2007-05-14
  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 (up) 22 Open Access
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
  Call Number UA @ lucian @ c:irua:69649 Serial 3139
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Author Apolinario, S.W.S.; Partoens, B.; Peeters, F.M.
  Title Structure and spectrum of anisotropically confined two-dimensional clusters with logarithmic interaction Type A1 Journal article
  Year 2005 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
  Volume 72 Issue Pages 046122,1-7
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We studied the structural and spectral properties of a classical system consisting of a finite number of particles, moving in two dimensions, and interacting through a repulsive logarithmic potential and held together by an anisotropic harmonic potential. Increasing the anisotropy of the confinement potential can drive the system from a two-dimensional (2D) to a one-dimensional (1D) configuration. This change occurs through a sequence of structural transitions of first and second order which are reflected in the normal mode frequencies. Our results of the ground state configurations are compared with recent experiments and we obtained a satisfactory agreement. The transition from the 1D line structure to the 2D structure occurs through a zigzag transition which is of second order. We found analytical expressions for the eigenfrequencies before the zigzag transition, which allowed us to obtain an analytical expression for the anisotropy parameter at which the zigzag transition occurs as a function of the number of particles in the system.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000232931200034 Publication Date 2005-10-18
  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 (up) 22 Open Access
  Notes Approved Most recent IF: 2.366; 2005 IF: 2.418
  Call Number UA @ lucian @ c:irua:62448 Serial 3295
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Author Liu, C.-Y.; Berdiyorov, G.R.; Milošević, M.V.
  Title Vortex states in layered mesoscopic superconductors Type A1 Journal article
  Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 83 Issue 10 Pages 104524-104524,10
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Within the Ginzburg-Landau theory, we study the vortex structures in three-dimensional anisotropic mesoscopic superconductors in the presence of a uniform magnetic field. Anisotropy is included through varied Tc in different layers of the sample and leads to distinct differences in the vortex states and their free energy. Several unconventional states are found, some comprising vortex clusters or exhibiting asymmetry. In a tilted magnetic field, we found second-order transitions between different vortex states, although vortex entry is generally a first-order transition in mesoscopic samples. In multilayered samples the kinked vortex strings are formed owing to the competing interactions of vortices with Meissner currents and the weak-link boundaries. The length and deformation of vortex fragments are determined solely by the inclination and strength of applied magnetic field, and this lock-in does not depend on the degree of anisotropy between the superconducting layers.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000288998200003 Publication Date 2011-03-31
  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 (up) 22 Open Access
  Notes ; ; Approved Most recent IF: 3.836; 2011 IF: 3.691
  Call Number UA @ lucian @ c:irua:89375 Serial 3888
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Author Vandenberghe, W.; Sorée, B.; Magnus, W.; Groeseneken, G.
  Title Zener tunneling in semiconductors under nonuniform electric fields Type A1 Journal article
  Year 2010 Publication Journal of applied physics Abbreviated Journal J Appl Phys
  Volume 107 Issue 5 Pages 054520,1-054520,7
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Recently, a renewed interest in Zener tunneling has arisen because of its increasing impact on semiconductor device performance at nanometer dimensions. In this paper we evaluate the tunnel probability under the action of a nonuniform electric field using a two-band model and arrive at significant deviations from the commonly used Kanes model, valid for weak uniform fields only. A threshold on the junction bias where Kanes model for Zener tunneling breaks down is determined. Comparison with Kanes model particularly shows that our calculation yields a higher tunnel probability for intermediate electric fields and a lower tunnel probability for high electric fields. When performing a current calculation comparing to the WKB approximation for the case of an abrupt p-n junction significant differences concerning the shape of the I-V curve are demonstrated.
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000275657500136 Publication Date 2010-03-11
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.068 Times cited (up) 22 Open Access
  Notes ; William Vandenberghe gratefully acknowledges the support of a Ph. D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). These authors acknowledge the support from IMEC's Industrial Affiliation Program and the authors would like to thank Anne Verhulst for useful comments. ; Approved Most recent IF: 2.068; 2010 IF: 2.079
  Call Number UA @ lucian @ c:irua:82450 Serial 3929
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Author da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M.
  Title Magnetic field dependence of energy levels in biased bilayer graphene quantum dots Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
  Volume 93 Issue 93 Pages 085401
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000369402400008 Publication Date 2016-02-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 22 Open Access
  Notes ; This work was financially supported by CNPq, under Contract No. NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the Process No. BEX 7178/13-1, the Flemish Science Foundation (FWO-Vl), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). ; Approved Most recent IF: 3.836
  Call Number c:irua:131623 Serial 4038
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Author Yang, S.; Kang, J.; Yue, Q.; Coey, J.M.D.; Jiang, C.
  Title Defect-modulated transistors and gas-enhanced photodetectors on ReS2 nanosheets Type A1 Journal article
  Year 2016 Publication Advanced Materials Interfaces Abbreviated Journal Adv Mater Interfaces
  Volume 3 Issue 3 Pages 1500707
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000373149400011 Publication Date 2016-01-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2196-7350; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.279 Times cited (up) 22 Open Access
  Notes ; This work was supported by the National Natural Science Foundations of China (NSFC) under Grant No.51331001. The authors thank S. Tongay for giving them the ReS<INF>2</INF> crystals. ; Approved Most recent IF: 4.279
  Call Number UA @ lucian @ c:irua:133232 Serial 4159
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Author Brito, B.G.A.; Candido, L.; Hai, G.-Q.; Peeters, F.M.
  Title Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations Type A1 Journal article
  Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 92 Issue 92 Pages 195416
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000368095400004 Publication Date 2015-11-13
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited (up) 22 Open Access
  Notes ; This research was supported by the Brazilian agencies FAPESP, FAPEG, and CNPq, the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
  Call Number UA @ lucian @ c:irua:131144 Serial 4232
Permanent link to this record
 

 
Author Lindell, L.; Çakir, D.; Brocks, G.; Fahlman, M.; Braun, S.
  Title Role of intrinsic molecular dipole in energy level alignment at organic interfaces Type A1 Journal article
  Year 2013 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
  Volume 102 Issue 22 Pages 223301
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The energy level alignment in metal-organic and organic-organic junctions of the widely used materials tris-(8-hydroxyquinoline) aluminum (Alq(3)) and 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) is investigated. The measured alignment schemes for single and bilayer films of Alq(3) and NTCDA are interpreted with the integer charge transfer (ICT) model. Single layer films of Alq(3) feature a constant vacuum level shift of similar to 0.2-0.4 eV in the absence of charge transfer across the interface. This finding is attributed to the intrinsic dipole of the Alq(3) molecule and (partial) ordering of the molecules at the interfaces. The vacuum level shift changes the onset of Fermi level pinning, as it changes the energy needed for equilibrium charge transfer across the interface. (C) 2013 AIP Publishing LLC.
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000320621600081 Publication Date 2013-06-05
  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 (up) 22 Open Access
  Notes ; We acknowledge funding from the European Community's Framework Programme under Grant No. FP7-NMP-228424 of the MINOTOR project as well as a project grant from the Swedish Energy Agency, STEM. ; Approved Most recent IF: 3.411; 2013 IF: 3.515
  Call Number UA @ lucian @ c:irua:128323 Serial 4605
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