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Author Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M.
  Title An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires Type A1 Journal article
  Year 2015 Publication Computer physics communications Abbreviated Journal Comput Phys Commun
  Volume 197 Issue 197 Pages 17-26
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Amsterdam Editor
  Language Wos 000362919500003 Publication Date 2015-08-08
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0010-4655 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.936 Times cited 4 Open Access
  Notes ; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; Approved Most recent IF: 3.936; 2015 IF: 3.112
  Call Number UA @ lucian @ c:irua:129412 Serial (down) 4139
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Author Aierken, Y.; Leenaerts, O.; Peeters, F.M.
  Title A first-principles study of stable few-layer penta-silicene Type A1 Journal article
  Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
  Volume 18 Issue 18 Pages 18486-18492
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Cambridge Editor
  Language Wos 000379486200077 Publication Date 2016-06-15
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited 42 Open Access
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources 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: 4.123
  Call Number UA @ lucian @ c:irua:134942 Serial (down) 4132
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Author Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M.
  Title AA-stacked bilayer square ice between graphene layers 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 245428
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000366731800004 Publication Date 2015-12-17
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.836 Times cited 40 Open Access
  Notes ; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
  Call Number c:irua:130203 Serial (down) 4127
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Author Pant, A.; Torun, E.; Chen, B.; Bhat, S.; Fan, X.; Wu, K.; Wright, D.P.; Peeters, F.M.; Soignard, E.; Sahin, H.; Tongay, S.
  Title Strong dichroic emission in the pseudo one dimensional material ZrS3 Type A1 Journal article
  Year 2016 Publication Nanoscale Abbreviated Journal Nanoscale
  Volume 8 Issue 8 Pages 16259-16265
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Zirconium trisulphide (ZrS3), a member of the layered transition metal trichalcogenides (TMTCs) family, has been studied by angle-resolved photoluminescence spectroscopy (ARPLS). The synthesized ZrS3 layers possess a pseudo one-dimensional nature where each layer consists of ZrS3 chains extending along the b-lattice direction. Our results show that the optical properties of few-layered ZrS3 are highly anisotropic as evidenced by large PL intensity variation with the polarization direction. Light is efficiently absorbed when the E-field is polarized along the chain (b-axis), but the field is greatly attenuated and absorption is reduced when it is polarized vertical to the 1D-like chains as the wavelength of the exciting light is much longer than the width of each 1D chain. The observed PL variation with polarization is similar to that of conventional 1D materials, i.e., nanowires, and nanotubes, except for the fact that here the 1D chains interact with each other giving rise to a unique linear dichroism response that falls between the 2D (planar) and 1D (chain) limit. These results not only mark the very first demonstration of PL polarization anisotropy in 2D systems, but also provide novel insight into how the interaction between adjacent 1D-like chains and the 2D nature of each layer influences the overall optical anisotropy of pseudo-1D materials. Results are anticipated to have an impact on optical technologies such as polarized detectors, near-field imaging, communication systems, and bio-applications relying on the generation and detection of polarized light.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000384531600018 Publication Date 2016-08-09
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.367 Times cited 54 Open Access
  Notes ; S. Tongay gratefully acknowledges support from NSF DMR-1552220. This work was supported by the Flemish Science Foundation (FWO-Vl) 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). HS is supported by a FWO postdoctoral fellowship. ; Approved Most recent IF: 7.367
  Call Number UA @ lucian @ c:irua:144656 Serial (down) 4116
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Author Martens, K.; Jeong, J.W.; Aetukuri, N.; Rettner, C.; Shukla, N.; Freeman, E.; Esfahani, D.N.; Peeters, F.M.; Topuria, T.; Rice, P.M.; Volodin, A.; Douhard, B.; Vandervorst, W.; Samant, M.G.; Datta, S.; Parkin, S.S.P.
  Title Field Effect and Strongly Localized Carriers in the Metal-Insulator Transition Material VO(2) Type A1 Journal article
  Year 2015 Publication Physical review letters Abbreviated Journal Phys Rev Lett
  Volume 115 Issue 115 Pages 196401
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The intrinsic field effect, the change in surface conductance with an applied transverse electric field, of prototypal strongly correlated VO(2) has remained elusive. Here we report its measurement enabled by epitaxial VO(2) and atomic layer deposited high-kappa dielectrics. Oxygen migration, joule heating, and the linked field-induced phase transition are precluded. The field effect can be understood in terms of field-induced carriers with densities up to approximately 5x10(13) cm(-2) which are trongly localized, as shown by their low, thermally activated mobility ( approximately 1x10(-3) cm(2)/V s at 300 K). These carriers show behavior consistent with that of Holstein polarons and strongly impact the (opto)electronics of VO(2).
  Address IBM Research-Almaden, San Jose, California 95120, USA
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language English Wos 000364024800013 Publication Date 2015-11-05
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 8.462 Times cited 28 Open Access
  Notes ; The authors acknowledge B. Hughes, K. Roche, L. Gao, C. Lada, J. Van Houdt, M. Heyns, J. P. Locquet, J. Delmotte, L. Krupp, L. Clark, and FWO (K. M.). S. D. and N. S. acknowledge LEAST (Low Energy Systems Technology), one of six SRC STARnet Centers, sponsored by MARCO/DARPA, for financial support. ; Approved Most recent IF: 8.462; 2015 IF: 7.512
  Call Number c:irua:129547 Serial (down) 4051
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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 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 (down) 4038
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Author Abdullah, H.M.; Zarenia, M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B.
  Title Gate tunable layer selectivity of transport in bilayer graphene nanostructures Type A1 Journal article
  Year 2016 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
  Volume 113 Issue 113 Pages 17006
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Recently it was found that bilayer graphene may exhibit regions with and without van der Waals coupling between the two layers. We show that such structures can exhibit a strong layer selectivity when current flows through the coupled region and that this selectivity can be tuned by means of electrostatic gating. Analysing how this effect depends on the type of bilayer stacking, the potential on the gates and the smoothness of the boundary between the coupled and decoupled regions, we show that nearly perfect layer selectivity is achievable in these systems. This effect can be further used to realise a tunable layer switch.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000371479500024 Publication Date 2016-01-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0295-5075 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.957 Times cited 15 Open Access
  Notes HMA and HB acknowledge the support of the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of King Fahd University of Petroleum and Minerals under physics research group projects RG1306-1 and RG01306-2. This work is supported by the Flemish Science Foundation (FWO-Vl) by a PhD grant (BVD) and a post-doctoral fellowship (MZ). Approved Most recent IF: 1.957
  Call Number c:irua:131909 c:irua:131909 Serial (down) 4037
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Author Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C.
  Title Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
  Volume 119 Issue 119 Pages 23231-23237
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000362702100054 Publication Date 2015-09-14
  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 134 Open Access
  Notes M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. Approved Most recent IF: 4.536; 2015 IF: 4.772
  Call Number c:irua:129418 Serial (down) 4035
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Author Aierken, Y.; Çakır, D.; Sevik, C.; Peeters, F.M.
  Title Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach 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 081408
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical properties due to its anisotropic crystal structure. In this work, we systematically investigated the lattice thermal properties of black and blue phosphorene by using first-principles calculations based on the quasiharmonic approximation approach. Similar to the optoelectronic and electronic properties, we predict that black phosphorene has highly anisotropic thermal properties, in contrast to the blue phase. The linear thermal expansion coefficients along the zigzag and armchair direction differ up to 20% in black phosphorene. The armchair direction of black phosphorene is more expandable as compared to the zigzag direction and the biaxial expansion of blue phosphorene under finite temperature. Our comparative analysis reveals that the inclusion of finite-temperature effects makes the blue phase thermodynamically more stable over the black phase above 135 K.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000359860700005 Publication Date 2015-08-19
  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 124 Open Access
  Notes This work was supported by the Flemish Science Founda- tion (FWO-Vl) and the Methusalem foundation of the Flem- ish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Comput- ing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from Anadolu University (BAP-1407F335), and Turkish Academy of Sciences (TUBA-GEBIP). Approved Most recent IF: 3.836; 2015 IF: 3.736
  Call Number c:irua:127754 Serial (down) 4034
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Author Aierken, Y.; Leenaerts, O.; Peeters, F.M.
  Title Defect-induced faceted blue phosphorene nanotubes 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 104104
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000361037200006 Publication Date 2015-09-12
  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 24 Open Access
  Notes This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and ser- vices 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:127837 Serial (down) 4033
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Author Milovanovic, S.P.; Peeters, F.M.
  Title Characterization of the size and position of electron-hole puddles at a graphene p-n junction Type A1 Journal article
  Year 2016 Publication Nanotechnology Abbreviated Journal Nanotechnology
  Volume 27 Issue 27 Pages 105203
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract The effect of an electron-hole puddle on the electrical transport when governed by snake states in a bipolar graphene structure is investigated. Using numerical simulations we show that information on the size and position of the electron-hole puddle can be obtained using the dependence of the conductance on magnetic field and electron density of the gated region. The presence of the scatterer disrupts snake state transport which alters the conduction pattern. We obtain a simple analytical formula that connects the position of the electron-hole puddle with features observed in the conductance. The size of the electron-hole puddle is estimated from the magnetic field and gate potential that maximizes the effect of the puddle on the electrical transport.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language English Wos 000369849200003 Publication Date 2016-02-11
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.44 Times cited 3 Open Access
  Notes This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. We acknowledge interesting correspondence with Thiti Taychatanapat. Approved Most recent IF: 3.44
  Call Number c:irua:131907 Serial (down) 4025
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Author Neek-Amal, M.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K.
  Title Commensurability Effects in Viscosity of Nanoconfined Water Type A1 Journal article
  Year 2016 Publication ACS nano Abbreviated Journal Acs Nano
  Volume 10 Issue 10 Pages 3685-3692
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as compared to that expected from macroscopic hydrodynamics. This phenomenon is usually described in terms of a relatively large slip length, which is in turn defined by such microscopic properties as the friction between water and capillary surfaces and the viscosity of water. We show that the viscosity of water and, therefore, its flow rate are profoundly affected by the layered structure of confined water if the capillary size becomes less than 2 nm. To this end, we study the structure and dynamics of water confined between two parallel graphene layers using equilibrium molecular dynamics simulations. We find that the shear viscosity is not only greatly enhanced for subnanometer capillaries, but also exhibits large oscillations that originate from commensurability between the capillary size and the size of water molecules. Such oscillating behavior of viscosity and, consequently, the slip length should be taken into account in designing and studying graphene-based and similar membranes for desalination and filtration.
  Address School of Physics and Astronomy, University of Manchester , Manchester M13 9PL, United Kingdom
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language English Wos 000372855400073 Publication Date 2016-02-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 13.942 Times cited 160 Open Access
  Notes ; M.N.A. was support by Shahid Rajaee Teacher Training University under contract number 29605. ; Approved Most recent IF: 13.942
  Call Number c:irua:133237 Serial (down) 4012
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Author Mao, J.; Jiang, Y.; Moldovan, D.; Li, G.; Watanabe, K.; Taniguchi, T.; Masir, M.R.; Peeters, F.M.; Andrei, E.Y.
  Title Realization of a tunable artificial atom at a supercritically charged vacancy in graphene Type A1 Journal article
  Year 2016 Publication Nature physics Abbreviated Journal Nat Phys
  Volume 12 Issue 12 Pages 545-549
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Graphene’s remarkable electronic properties have fuelled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor graphene’s electronic properties and to control its charge carriers. Here we show that a single-atom vacancy in graphene can stably host a local charge and that this charge can be gradually built up by applying voltage pulses with the tip of a scanning tunnelling microscope. The response of the conduction electrons in graphene to the local charge is monitored with scanning tunnelling and Landau level spectroscopy, and compared to numerical simulations. As the charge is increased, its interaction with the conduction electrons undergoes a transition into a supercritical regime where itinerant electrons are trapped in a sequence of quasi-bound states which resemble an artificial atom. The quasi-bound electron states are detected by a strong enhancement of the density of states within a disc centred on the vacancy site which is surrounded by halo of hole states. We further show that the quasi-bound states at the vacancy site are gate tunable and that the trapping mechanism can be turned on and off, providing a mechanism to control and guide electrons in graphene.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000377475700011 Publication Date 2016-02-22
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1745-2473 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 22.806 Times cited 93 Open Access
  Notes ; Funding was provided by DOE-FG02-99ER45742 (STM/STS), NSF DMR 1207108 (fabrication and characterization). Theoretical work supported by ESF-EUROCORES-EuroGRAPHENE, FWO-VI and Methusalem programme of the Flemish government. We thank V. F. Libisch, M. Pereira and E. Rossi for useful discussions. ; Approved Most recent IF: 22.806
  Call Number c:irua:134210 Serial (down) 4011
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Author Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M.
  Title Hydrogen adsorption on nitrogen and boron doped graphene Type A1 Journal article
  Year 2015 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
  Volume 27 Issue 27 Pages 425502
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language English Wos 000362573500008 Publication Date 2015-10-06
  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 20 Open Access
  Notes This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. Approved Most recent IF: 2.649; 2015 IF: 2.346
  Call Number c:irua:128759 Serial (down) 3971
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Author Moldovan, D.; Peeters, F.M.
  Title Strain engineering of the electronic properties of bilayer graphene quantum dots: Strain engineering of the electronic properties of bilayer graphene quantum dots Type A1 Journal article
  Year 2015 Publication Physica status solidi: rapid research letters Abbreviated Journal Phys Status Solidi-R
  Volume 10 Issue 10 Pages 39-45
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We study the effect of mechanical deformations on the elec- tronic properties of hexagonal flakes of bilayer graphene. The behavior of electrons induced by triaxial strain can be de- scribed by an effective pseudo-magnetic field which is homo- geneous in the center of the flake. We find that in-plane strain, applied to both layers equally, can break the layer symmetry leading to different behavior in the top and bottom layers of graphene. At low energy, just one of the layers feels

the pseudo-magnetic field: the zero-energy pseudo-Landau level is missing in the second layer, thus creating a gap be- tween the lowest non-zero levels. While the layer asymmetry is most significant at zero energy, interaction with the edges of the flake extends the effect to higher pseudo-Landau lev- els. The behavior of the top and bottom layers may be re- versed by rotating the triaxial strain by 60°.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000368814500005 Publication Date 2015-08-18
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1862-6254; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.032 Times cited 9 Open Access
  Notes This work was supported by the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, the Flemish Science Foundation (FWO-Vl) and the Methusalem Funding of the Flemish Government. Approved Most recent IF: 3.032; 2015 IF: 2.142
  Call Number c:irua:129592 Serial (down) 3970
Permanent link to this record
 

 
Author Milovanović, S.P.; Moldovan, D.; Peeters, F.M.
  Title Veselago lensing in graphene with a p-n junction: Classical versus quantum effects Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
  Volume 118 Issue 118 Pages 154308
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The feasibility of Veselago lensing in graphene with a p-n junction is investigated numerically for realistic injection leads. Two different set-ups with two narrow leads are considered with absorbing or reflecting side edges. This allows us to separately determine the influence of scattering on electron focusing for the edges and the p-n interface. Both semiclassical and tight-binding simulations show a distinctive peak in the transmission probability that is attributed to the Veselago lensing effect. We investigate the robustness of this peak on the width of the injector, the position of the p-n interface, and different gate potential profiles. Furthermore, the influence of scattering by both short- and long-range impurities is considered.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000363535800022 Publication Date 2015-10-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0021-8979;1089-7550; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.068 Times cited 19 Open Access
  Notes This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government. Approved Most recent IF: 2.068; 2015 IF: 2.183
  Call Number c:irua:129452 Serial (down) 3969
Permanent link to this record
 

 
Author Muñoz, W.A.; Covaci, L.; Peeters, F.M.
  Title Superconducting current and proximity effect in ABA and ABC multilayer graphene Josephson junctions Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 88 Issue 88 Pages 214502
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Using a numerical tight-binding approach based on the Chebyshev–Bogoliubov–de Gennes method we describe Josephson junctions made of multilayer graphene contacted by top superconducting gates. Both Bernal (ABA) and rhombohedral (ABC) stacking are considered and we find that the type of stacking has a strong effect on the proximity effect and the supercurrent flow. For both cases the pair amplitude shows a polarization between dimer and nondimer atoms, being more pronounced for rhombohedral stacking. Even though the proximity effect in nondimer sites is enhanced when compared to single-layer graphene, we find that the supercurrent is suppressed. The spatial distribution of the supercurrent shows that for Bernal stacking the current flows only in the topmost layers while for rhombohedral stacking the current flows throughout the whole structure.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000328569900004 Publication Date 2013-12-02
  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 4 Open Access
  Notes This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem funding of the Flemish Government Approved Most recent IF: 3.836; 2013 IF: 3.664
  Call Number CMT @ cmt @ c:irua:128896 Serial (down) 3962
Permanent link to this record
 

 
Author Muñoz, W.A.; Covaci, L.; Peeters, F.M.
  Title Disordered graphene Josephson junctions 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 054506
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000349436500001 Publication Date 2015-02-06
  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 7 Open Access
  Notes This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government. Approved Most recent IF: 3.836; 2015 IF: 3.736
  Call Number c:irua:129192 Serial (down) 3961
Permanent link to this record
 

 
Author Carvalho, J.C.N.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
  Title Yukawa particles confined in a channel and subject to a periodic potential : ground state and normal modes Type A1 Journal article
  Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 83 Issue 9 Pages 094109-094109,12
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We consider a classical system of two-dimensional (2D) charged particles, interacting through a repulsive Yukawa potential exp(-r/λ)/r, and confined in a parabolic channel that limits the motion of the particles in the y direction. Along the x direction, the particles are subject to a periodic potential. The ground-state configurations and the normal-mode spectra of the system are obtained as a function of the periodicity and strength of the periodic potential (V0) and density. An interesting set of tunable ground-state configurations are found, with first- or second-order structural transitions between them. A configuration with particles aligned, perpendicular to the x direction, in each minimum of the periodic potential is obtained for V0 larger than some critical value that has a power-law dependence on the density. The phonon spectrum of different configurations was also calculated. A localization of the modes into a small frequency interval is observed for sufficiently large strength of the periodic potential, and a tunable gap in the phonon spectrum is found as a function of V0.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000288119700001 Publication Date 2011-03-08
  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 9 Open Access
  Notes ; This work was supported by the Brazilian agencies CNPq and FUNCAP (PRONEX-Grant), and the bilateral projects between Flanders and Brazil and the Flemish Science Foundation (FWO-VI) and CNPq. ; Approved Most recent IF: 3.836; 2011 IF: 3.691
  Call Number UA @ lucian @ c:irua:88779 Serial (down) 3928
Permanent link to this record
 

 
Author Matulis, A.; Peeters, F.M.
  Title Wigner crystallization in the two electron quantum dot Type A1 Journal article
  Year 2001 Publication Solid state communications Abbreviated Journal Solid State Commun
  Volume 117 Issue Pages 655-660
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos 000167475900006 Publication Date 2002-07-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.554 Times cited 34 Open Access
  Notes Approved Most recent IF: 1.554; 2001 IF: 1.381
  Call Number UA @ lucian @ c:irua:37305 Serial (down) 3920
Permanent link to this record
 

 
Author Goldoni, G.; Peeters, F.M.
  Title Wigner crystallization in quantum electron bilayers: erratum Type A1 Journal article
  Year 1997 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
  Volume 38 Issue Pages 319
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Paris Editor
  Language Wos A1997WY67300014 Publication Date 0000-00-00
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0295-5075 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.957 Times cited 7 Open Access
  Notes Approved Most recent IF: 1.957; 1997 IF: 2.350
  Call Number UA @ lucian @ c:irua:19296 Serial (down) 3919
Permanent link to this record
 

 
Author Goldoni, G.; Peeters, F.M.
  Title Wigner crystallization in quantum electron bilayers Type A1 Journal article
  Year 1997 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett
  Volume 37 Issue Pages 293-298
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Paris Editor
  Language Wos A1997WJ52800010 Publication Date 0000-00-00
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0295-5075 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.957 Times cited 24 Open Access
  Notes Approved Most recent IF: 1.957; 1997 IF: 2.350
  Call Number UA @ lucian @ c:irua:19295 Serial (down) 3918
Permanent link to this record
 

 
Author Mayrock, O.; Wünsche, H.-J.; Henneberger, F.; Riva, C.; Schweigert, V.A.; Peeters, F.M.
  Title Weakly localized biexcitons in quantum wells Type A1 Journal article
  Year 1999 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 60 Issue Pages 5582-5589
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000082478600068 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 17 Open Access
  Notes Approved Most recent IF: 3.836; 1999 IF: NA
  Call Number UA @ lucian @ c:irua:27009 Serial (down) 3912
Permanent link to this record
 

 
Author Masir, M.R.; Vasilopoulos, P.; Peeters, F.M.
  Title Wavevector filtering through single-layer and bilayer graphene with magnetic barrier structures Type A1 Journal article
  Year 2008 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
  Volume 93 Issue 24 Pages 242103,1-242103,3
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We show that the angular range of the transmission through magnetic barrier structures can be efficiently controlled in single-layer and bilayer graphenes and this renders the structures efficient wavevector filters. As the number of magnetic barriers increases, this range shrinks, the gaps in the transmission versus energy become wider, and the conductance oscillates with the Fermi energy.
  Address
  Corporate Author Thesis
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
  Language Wos 000261896400032 Publication Date 2008-12-15
  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 91 Open Access
  Notes Approved Most recent IF: 3.411; 2008 IF: 3.726
  Call Number UA @ lucian @ c:irua:75931 Serial (down) 3910
Permanent link to this record
 

 
Author Matulis, A.; Peeters, F.M.; Vasilopoulos, P.
  Title Wavevector-dependent tunneling through magnetic barriers Type A1 Journal article
  Year 1994 Publication Physical review letters Abbreviated Journal Phys Rev Lett
  Volume 72 Issue Pages 1518-1521
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract
  Address
  Corporate Author Thesis
  Publisher Place of Publication New York, N.Y. Editor
  Language Wos A1994MZ11500032 Publication Date 2002-07-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0031-9007; ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 7.512 Times cited 403 Open Access
  Notes Approved no
  Call Number UA @ lucian @ c:irua:9364 Serial (down) 3909
Permanent link to this record
 

 
Author Rakhimov, K.Y.; Chaves, A.; Farias, G.A.; Peeters, F.M.
  Title Wavepacket scattering of Dirac and Schrödinger particles on potential and magnetic barriers Type A1 Journal article
  Year 2011 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
  Volume 23 Issue 27 Pages 275801,1-275801,16
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We investigate the dynamics of a charged particle moving in a graphene layer and in a two-dimensional electron gas, where it obeys the Dirac and the Schrödinger equations, respectively. The charge carriers are described as Gaussian wavepackets. The dynamics of the wavepackets is studied numerically by solving both quantum-mechanical and relativistic equations of motion. The scattering of such wavepackets by step-like magnetic and potential barriers is analysed for different values of wavepacket energy and width. We find: (1) that the average position of the wavepacket does not coincide with the classical trajectory, and (2) that, for slanted incidence, the path of the centre of mass of the wavepacket does not have to penetrate the barrier during the scattering process. Trembling motion of the charged particle in graphene is observed in the absence of an external magnetic field and can be enhanced by a substrate-induced mass term.
  Address
  Corporate Author Thesis
  Publisher Place of Publication London Editor
  Language Wos 000291993600009 Publication Date 2011-06-18
  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 32 Open Access
  Notes ; Discussions with A Matulis are gratefully acknowledged. KR is beneficiary of a mobility grant from the Belgian Federal Science Policy Office, co-funded by the European Commission and was supported in part by a grant of the Third World Academy of Sciences (ref. 09-188 RG/PHYS/AS-I). In addition, this work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, the joint project CNPq-FWO, the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 2.649; 2011 IF: 2.546
  Call Number UA @ lucian @ c:irua:90880 Serial (down) 3908
Permanent link to this record
 

 
Author da Costa, D.R.; Chaves, A.; Farias, G.A.; Covaci, L.; Peeters, F.M.
  Title Wave-packet scattering on graphene edges in the presence of a pseudomagnetic field Type A1 Journal article
  Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 86 Issue 11 Pages 115434
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The scattering of a Gaussian wave packet in armchair and zigzag graphene edges is theoretically investigated by numerically solving the time-dependent Schrodinger equation for the tight-binding model Hamiltonian. Our theory allows us to investigate scattering in reciprocal space, and depending on the type of graphene edge we observe scattering within the same valley, or between different valleys. In the presence of an external magnetic field, the well-known skipping orbits are observed. However, our results demonstrate that in the case of a pseudomagnetic field, induced by nonuniform strain, the scattering by an armchair edge results in a nonpropagating edge state.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000309174100005 Publication Date 2012-09-21
  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 28 Open Access
  Notes ; Discussions with E. B. Barros are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq), the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE (project CONGRAN), and the bilateral program between Flanders and Brazil. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
  Call Number UA @ lucian @ c:irua:101833 Serial (down) 3907
Permanent link to this record
 

 
Author Chaves, A.; Farias, G.A.; Peeters, F.M.; Szafran, B.
  Title Wave packet dynamics in semiconductor quantum rings of finite width Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B
  Volume 80 Issue 12 Pages 125331,1-125331,14
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The time evolution of a wave packet injected into a semiconductor quantum ring is investigated in order to obtain the transmission and reflection probabilities. Within the effective-mass approximation, the time-dependent Schrödinger equation is solved for a system with nonzero width of the ring and leads and finite potential-barrier heights, where we include smooth lead-ring connections. In the absence of a magnetic field, an analysis of the projection of the wave function over the different subband states shows that when the injected wave packet is within a single subband, the junction can scatter this wave packet into different subbands but remarkably at the second junction the wave packet is scattered back into the subband state of the incoming wave packet. If a magnetic field is applied perpendicularly to the ring plane, transmission and reflection probabilities exhibit Aharonov-Bohm (AB) oscillations and the outgoing electrons may end up in different subband states from those of the incoming electrons. Localized impurities, placed in the ring arms, influence the AB oscillation period and amplitude. For a single impurity or potential barrier of sufficiently strong strength, the period of the AB oscillations is halved while for two impurities localized in diametrically opposite points of the ring, the original AB period is recovered. A theoretical investigation of the confined states and time evolution of wave packets in T wires is also made, where a comparison between this system and the lead-ring junction is drawn.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Lancaster, Pa Editor
  Language Wos 000270383300098 Publication Date 2009-09-25
  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 40 Open Access
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
  Call Number UA @ lucian @ c:irua:79231 Serial (down) 3906
Permanent link to this record
 

 
Author Chaves, A.; Covaci, L.; Rakhimov, K.Y.; Farias, G.A.; Peeters, F.M.
  Title Wave-packet dynamics and valley filter in strained graphene Type A1 Journal article
  Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
  Volume 82 Issue 20 Pages 205430
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The time evolution of a wave packet in strained graphene is studied within the tight-binding model and continuum model. The effect of an external magnetic field, as well as a strain-induced pseudomagnetic field, on the wave-packet trajectories and zitterbewegung are analyzed. Combining the effects of strain with those of an external magnetic field produces an effective magnetic field which is large in one of the Dirac cones, but can be practically zero in the other. We construct an efficient valley filter, where for a propagating incoming wave packet consisting of momenta around the K and K' Dirac points, the outgoing wave packet exhibits momenta in only one of these Dirac points while the components of the packet that belong to the other Dirac point are reflected due to the Lorentz force. We also found that the zitterbewegung is permanent in time in the presence of either external or strain-induced magnetic fields, but when both the external and strain-induced magnetic fields are present, the zitterbewegung is transient in one of the Dirac cones, whereas in the other cone the wave packet exhibits permanent spatial oscillations.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000284401600007 Publication Date 2010-11-19
  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 95 Open Access
  Notes ; This work was financially supported by CNPq under NanoBioEstruturas Contract No. 555183/2005-0, PRONEX/CNPq/FUNCAP, CAPES, the Bilateral program between Flanders and Brazil, the Belgian Science Policy (IAP), and the Flemish Science Foundation (FWO-V1) ; Approved Most recent IF: 3.836; 2010 IF: 3.774
  Call Number UA @ lucian @ c:irua:95542 Serial (down) 3905
Permanent link to this record
 

 
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.
  Address
  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 (down) 3904
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