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Author Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M.
Title Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue (up) 9 Pages 095503
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000599465000001 Publication Date 2020-11-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 5 Open Access OpenAccess
Notes ; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ; Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:174953 Serial 6687
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Author Chen, Q.; Guo, A.-M.; Liu, J.; Peeters, F.M.; Sun, Q.-F.
Title Topological phase transitions and Majorana zero modes in DNA double helix coupled to s-wave superconductors Type A1 Journal article
Year 2021 Publication New Journal Of Physics Abbreviated Journal New J Phys
Volume 23 Issue (up) 9 Pages 093047
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Topological properties of a double-stranded DNA (dsDNA) proximity-coupled by an s-wave superconductor are investigated, in which the energy spectra and the differential conductance are calculated within the framework of tight-binding approximation. Our results indicate that this dsDNA-superconductor system hosts Majorana zero modes (MZMs) when the Zeeman field is perpendicular to the helix axis, whereas no MZM could be observed when the Zeeman field is parallel to the helix axis, in sharp contrast to previous studies on nanowires including single-stranded DNA. In particular, two topological phase transitions could take place in the dsDNA-superconductor system by changing the Zeeman field, one from a topological trivial phase to a topological nontrivial phase with one pair of MZMs in small Zeeman field regime, and the other from a phase with one pair of MZMs to a phase with two pairs of MZMs by further increasing the Zeeman field. In the presence of a gate field normal to the helix axis, the topological nontrivial phase with two pairs of MZMs can transform into the phase with one pair of MZMs. The topological phase with one pair of MZMs is more stable and robust against Anderson disorder.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000702122000001 Publication Date 2021-09-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 7 Open Access OpenAccess
Notes Approved Most recent IF: 3.786
Call Number UA @ admin @ c:irua:182597 Serial 7033
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Author Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V.
Title McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides Type A1 Journal article
Year 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue (up) 9 Pages 094507-94511
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199651500001 Publication Date 2024-03-11
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
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2024 IF: 3.836
Call Number UA @ admin @ c:irua:205491 Serial 9158
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Author Ozaydin, H.D.; Sahin, H.; Senger, R.T.; Peeters, F.M.
Title Formation and diffusion characteristics of Pt clusters on Graphene, 1H-MoS2 and 1T-TaS2 Type A1 Journal article
Year 2014 Publication Annalen der Physik Abbreviated Journal Ann Phys-Berlin
Volume 526 Issue (up) 9-10 Pages 423-429
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Many experiments have revealed that the surfaces of graphene and graphene-like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate theoretically the adsorption, diffusion and magnetic properties of Pt clusters on three different two-dimensional atomic crystals using first principles density functional theory. We found that monolayers of graphene, molybdenum disulfide (1H-MoS2) and tantalum disulfide (1T-TaS2) provide different nucleation characteristics for Pt cluster formation. At low temperatures, while the bridge site is the most favorable site where the growth of a Pt cluster starts on graphene, top-Mo and top-Ta sites are preferred on 1H-MoS2 and 1T-TaS2, respectively. Ground state structures and magnetic properties of Pt-n clusters (n= 2,3,4) on three different monolayer crystal structures are obtained. We found that the formation of Pt-2 dimer and a triangle-shaped Pt-3 cluster perpendicular to the surface are favored over the three different surfaces. While bent rhombus shaped Pt-4 is formed on graphene, the formation of tetrahedral shaped clusters are more favorable on 1H-MoS2 and 1T-TaS2. Our study of the formation of Pt-n clusters on three different monolayers provides a gateway for further exploration of nanocluster formations on various surfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Leipzig Editor
Language Wos 000343873700015 Publication Date 2014-06-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-3804; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.039 Times cited 10 Open Access
Notes ; 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). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.039; 2014 IF: 3.048
Call Number UA @ lucian @ c:irua:121180 Serial 1247
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Author Grujić, M.M.; Tadic, M.Z.; Peeters, F.M.
Title Chiral properties of topological-state loops Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 245432
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The angular momentum quantization of chiral gapless modes confined to a circularly shaped interface between two different topological phases is investigated. By examining several different setups, we show analytically that the angular momentum of the topological modes exhibits a highly chiral behavior, and can be coupled to spin and/or valley degrees of freedom, reflecting the nature of the interface states. A simple general one-dimensional model, valid for arbitrarily shaped loops, is shown to predict the corresponding energies and the magnetic moments. These loops can be viewed as building blocks for artificial magnets with tunable and highly diverse properties.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000356928200005 Publication Date 2015-06-27
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 6 Open Access
Notes ; This work was supported by the Ministry of Education, Science and Technological Development (Serbia), and the Fonds Wetenschappelijk Onderzoek (Belgium). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127039 Serial 357
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Author Shylau, A.A.; Badalyan, S.M.; Peeters, F.M.; Jauho, A.P.
Title Electron polarization function and plasmons in metallic armchair graphene nanoribbons Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 205444
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Plasmon excitations in metallic armchair graphene nanoribbons are investigated using the random phase approximation. An exact analytical expression for the polarization function of Dirac fermions is obtained, valid for arbitrary temperature and doping. We find that at finite temperatures, due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of temperature and position of the chemical potential. It is shown that for a given width of nanoribbon there exists a single plasmon mode whose energy dispersion is determined by the graphene's fine structure constant. In the case of two Coulomb-coupled nanoribbons, this plasmon splits into in-phase and out-of-phase plasmon modes with splitting energy determined by the inter-ribbon spacing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000355315400007 Publication Date 2015-05-29
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 13 Open Access
Notes ; The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (DNRF58). The work at the University of Antwerp was supported by the Flemisch Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. S.M.B. gratefully acknowledges hospitality and support from the Department of Physics at the University of Missouri. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:126403 Serial 984
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Author Petrovic, M.D.; Peeters, F.M.
Title Fano resonances in the conductance of graphene nanoribbons with side gates Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 035444
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The control of side gates on the quantum electron transport in narrow graphene ribbons of different widths and edge types (armchair and zigzag) is investigated. The conductance exhibits Fano resonances with varying side gate potential. Resonant and antiresonant peaks in the conductance can be associated with the eigenstates of a closed system, and these peaks can be accurately fitted with a Fano line shape. The local density of states (LDOS) and the electron current show a specific behavior at these resonances, which depends on the ribbon edge type. In zigzag ribbons, transport is dominated by intervalley scattering, which is reflected in the transmission functions of individual modes. The side gates induce p-n interfaces near the edges at which the LDOS exhibits peaks. Near the resonance points, the electron current flows uniformly through the constriction, while near the antiresonances it creates vortices. In the armchair ribbons the LDOS spreads in areas of high potential, with current flowing near the edges.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000351217900005 Publication Date 2015-01-30
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 17 Open Access
Notes ; This work was supported by the Methusalem programme of the Flemish government. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:125422 Serial 1172
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Author Schoelz, J.K.; Xu, P.; Meunier, V.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.
Title Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study Type A1 Journal article
Year 2015 Publication Physical review: B: condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 045413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000348762200011 Publication Date 2015-01-12
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 21 Open Access
Notes ; This work was supported in part by Office of Naval Research (USA) under Grant No. N00014-10-1-0181 and National Science Foundation (USA) under Grant No. DMR-0855358. F. M. Peeters and M. Neek-Amal were supported by 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 c:irua:123866 Serial 1377
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Author Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M.
Title Hexagonal A1N : dimensional-crossover-driven band-gap transition Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 085430
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000350319200020 Publication Date 2015-02-27
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 99 Open Access
Notes ; 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). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:125416 Serial 1421
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Author Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P.
Title Mixed pairing symmetries and flux-induced spin current in mesoscopic superconducting loops with spin correlations Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 214504
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We numerically investigate the mixed pairing symmetries inmesoscopic superconducting loops in the presence of spin correlations by solving the Bogoliubov-de Gennes equations self-consistently. The spatial variations of the superconducting order parameters and the spontaneous magnetization are determined by the band structure. When the threaded magnetic flux turns on, the charge and spin currents both emerge and depict periodic evolution. In the case of a mesoscopic loop with dominant triplet p(x) +/- ip(y)-wave symmetry, a slight change of the chemical potential may lead to novel flux-dependent evolution patterns of the ground-state energy and the magnetization. The spin-polarized currents show pronounced quantum oscillations with fractional periods due to the appearance of energy jumps in flux, accompanied with a steplike feature of the enhanced spin current. Particularly, at some appropriate flux, the peaks of the zero-energy local density of states clearly indicate the occurrence of the odd-frequency pairing. In the case of a superconducting loop with dominant singlet d(x2-y2)-wave symmetry, the spatial profiles of the zero-energy local density of states and the magnetization show spin-dependent features on different sample diagonals. Moreover, the evolution of the flux-induced spin current always exhibits an hc/e periodicity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000355647100003 Publication Date 2015-06-05
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 15 Open Access
Notes ; This work was supported by the National Natural Science Foundation of China under Grants No. 61371020 and No. 61271163, by the Visiting Scholar Program of Shanghai Municipal Education Commission, and by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:126433 Serial 2089
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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 (up) 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 3961
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Author Szaszko-Bogar, V.; Peeters, F.M.; Foeldi, P.
Title Oscillating spin-orbit interaction in two-dimensional superlattices : sharp transmission resonances and time-dependent spin-polarized currents Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 235311
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We consider ballistic transport through a lateral, two-dimensional superlattice with experimentally realizable, sinusoidally oscillating, Rashba-type spin-orbit interaction (SOI). The periodic structure of the rectangular lattice produces a spin-dependent miniband structure for static SOI. Using Floquet theory, transmission peaks are shown to appear in themini-bandgaps as a consequence of the additional, time-dependent SOI. A detailed analysis shows that this effect is due to the generation of harmonics of the driving frequency, via which, e.g., resonances that cannot be excited in the case of static SOI become available. Additionally, the transmitted current shows space-and time-dependent partial spin polarization, in other words, polarization waves propagate through the superlattice.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000355956500003 Publication Date 2015-06-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 10 Open Access
Notes ; This work was partially supported by the European Union and the European Social Fund through Projects No. TAMOP-4.2.2.C-11/1/KONV-2012-0010 and No. TAMOP-4.2.2.A-11/1/KONV-2012-0060, and by the Hungarian Scientific Research Fund (OTKA) under Contracts No. T81364 and No. 116688. The ELI-ALPS Project (GOP-1.1.1-12/B-2012-0001) is supported by the European Union and cofinanced by the European Regional Development Fund. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:126432 Serial 2534
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Author Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R.T.; Tongay, S.; Peeters, F.M.
Title Portlandite crystal : bulk, bilayer, and monolayer structures Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 245413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000356135600007 Publication Date 2015-06-12
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 29 Open Access
Notes ; 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). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:126983 Serial 2675
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Author Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M.
Title Rippling, buckling, and melting of single- and multilayer MoS2 Type A1 Journal article
Year 2015 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 014101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000347921300001 Publication Date 2015-01-05
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 is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. We would like to thanks Prof. Douglas E. Spearot [26] for giving us the implemented parameters of Mo-S in LAMMPS. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:123834 Serial 2909
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Author Zhang, L.-F.; Covaci, L.; Peeters, F.M.
Title Tomasch effect in nanoscale superconductors Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 024508
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The Tomasch effect (TE) is due to quasiparticle interference (QPI) as induced by a nonuniform superconducting order parameter, which results in oscillations in the density of states (DOS) at energies above the superconducting gap. Quantum confinement in nanoscale superconductors leads to an inhomogenerous distribution of the Cooperpair condensate, which, as we found, triggers the manifestation of a new TE. We investigate the electronic structure of nanoscale superconductors by solving the Bogoliubov-de Gennes (BdG) equations self-consistently and describe the TE determined by two types of processes, involving two-or three-subband QPIs. Both types of QPIs result in additional BCS-like Bogoliubov-quasiparticles and BCS-like energy gaps leading to oscillations in the DOS and modulated wave patterns in the local density of states. These effects are strongly related to the symmetries of the system. A reduced 4 x 4 inter-subband BdG Hamiltonian is established in order to describe analytically the TE of two-subband QPIs. Our study is relevant to nanoscale superconductors, either nanowires or thin films, Bose-Einsten condensates, and confined systems such as two-dimensional electron gas interface superconductivity.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000348473700003 Publication Date 2015-01-16
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 6 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:123864 Serial 3670
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Author Chaves, A.; Low, T.; Avouris, P.; Çakir, D.; Peeters, F.M.
Title Anisotropic exciton Stark shift in black phosphorus Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 155311
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We calculate the excitonic spectrum of few-layer black phosphorus by direct diagonalization of the effective mass Hamiltonian in the presence of an applied in-plane electric field. The strong attractive interaction between electrons and holes in this system allows one to investigate the Stark effect up to very high ionizing fields, including also the excited states. Our results show that the band anisotropy in black phosphorus becomes evident in the direction-dependent field-induced polarizability of the exciton.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000353459200005 Publication Date 2015-04-27
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 88 Open Access
Notes ; Discussions with J. M. Pereira Jr. and J. S. de Souza are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq) through the PQ and Science Without Borders programs, the Flemish Science Foundation (FWO-Vl), the Methusalem programme of the Flemish government, and the Bilateral program (CNPq-FWO) between Flanders and Brazil. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:132506 Serial 4141
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Author Sadeghi, A.; Neek-Amal, M.; Berdiyorov, G.R.; Peeters, F.M.
Title Diffusion of fluorine on and between graphene layers Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 014304
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000349125800002 Publication Date 2015-01-08
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 15 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:132561 Serial 4161
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Author Pavlović, S.; Peeters, F.M.
Title Electronic properties of triangular and hexagonal MoS2 quantum dots Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 155410
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the tight-binding approach, we calculate the electronic structure of triangular and hexagonal MoS2 quantum dots. Due to the orbital asymmetry we show that it is possible to form quantum dots with the same shape but having different electronic properties. The electronic states of triangular and hexagonal quantum dots are explored, as well as the local and total density of states and the convergence towards the bulk spectrum with dot size is investigated. Our calculations show that: (1) edge states appear in the band gap, (2) that there are a larger number of electronic states in the conduction band as compared to the valence band, and (3) the relative number of edge states decreases with increasing dot size.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000352591200005 Publication Date 2015-04-11
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 44 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. Stefan Pavlovic is supported by JoinEU-SEE IV, Erasmus Mundus Action 2 programme. We thank J. M. Pereira for interesting discussions. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:132516 Serial 4170
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Author Michel, K.H.; Costamagna; Peeters, F.M.
Title Theory of anharmonic phonons in two-dimensional crystals Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue (up) 91 Pages 134302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000353031000001 Publication Date 2015-04-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 38 Open Access
Notes ; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:132512 Serial 4263
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Author Tahir, M.; Vasilopoulos, P.; Peeters, F.M.
Title Magneto-optical transport properties of monolayer phosphorene Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 045420
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we evaluate the magneto-optical Hall and longitudinal optical conductivities as functions of temperature, magnetic field, and Fermi energy, and show that they are strongly influenced by the magnetic field. The imaginary part of the former and the real part of the latter exhibit regular interband oscillations as functions of the frequency omega in the range (h) over bar omega similar to 1.5-2 eV. Strong intraband responses in the latter and weak ones in the former occur at much lower frequencies. The magneto-optical response can be tuned in the microwave-to-terahertz and visible frequency ranges in contrast with a conventional two-dimensional electron gas or graphene in which the response is limited to the terahertz regime. This ability to isolate carriers in an anisotropic structure may make phosphorene a promising candidate for new optical devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000358373600003 Publication Date 2015-07-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 68 Open Access
Notes ; This work was supported by the the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127192 Serial 1903
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Author Shakouri, K.; Peeters, F.M.
Title Spin- and pseudospin-polarized quantum Hall liquids in HgTe quantum wells Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 045416
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A Hg(Cd)Te insulator heterostructure hosts a two-dimensional electron system that can simulate the physics of Dirac fermions with only a single valley. We investigate the magnetotransport properties of this structure and show that, unlike most two-dimensional crystals with spin and valley coupled levels, the Shubnikov-de Haas oscillations exhibit a high spin polarization in the absence of any valley degree of freedom. This effect can be observed using magnetospectroscopy measurements for quantum well thicknesses corresponding to either the topologically trivial or quantum spin Hall phases. The pseudospin texture of the electrons near the Fermi level is also studied and we show that a tunable pseudospin-polarized quantum Hall liquid can only be observed for thicknesses corresponding to the inverted regime.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000358032000002 Publication Date 2015-07-17
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 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127097 Serial 3077
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Author Shakouri, K.; Simchi, H.; Esmaeilzadeh, M.; Mazidabadi, H.; Peeters, F.M.
Title Tunable spin and charge transport in silicene nanoribbons Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 035413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the tight-binding formalism, we study spin and charge transport through a zigzag silicene ribbon subject to an external electric field E-z. The effect of an exchange field M-z is also taken into account and its consequences on the band structure as well as spin transport are evaluated. We show that the band structure lacks spin inversion symmetry in the presence of intrinsic spin-orbit interaction in combination of E-z and M-z fields. Our quantum transport calculations indicate that for certain energy ranges of the incoming electrons the silicene ribbon can act as a controllable high-efficiency spin polarizer. The polarization maxima occur simultaneously with the van Hove singularities of the local density of states. In this case, the combination of electric and exchange fields is the key to achieving nearly perfect spin polarization, which also leads to the appearance of additional narrow plateaus in the quantum conductance. Moreover, we demonstrate that the output current still remains completely spin-polarized for low-energy carriers even when a few edge vacancies are present.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000357806900004 Publication Date 2015-07-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 70 Open Access
Notes ; ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127099 Serial 3746
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Author da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Peeters, F.M.
Title Valley filtering using electrostatic potentials in bilayer graphene Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 045417
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Propagation of an electron wave packet through a quantum point contact (QPC) defined by electrostatic gates in bilayer graphene is investigated. The gates provide a bias between the layers, in order to produce an energy gap. If the gates on both sides of the contact produce the same bias, steps in the electron transmission probability are observed, as in the usual QPC. However, if the bias is inverted on one of the sides of the QPC, only electrons belonging to one of the Dirac valleys are allowed to pass, which provides a very efficient valley filtering.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000358253200009 Publication Date 2015-07-20
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 47 Open Access
Notes ; This work was financially supported by CNPq, under PNPD and PRONEX/FUNCAP grants; the CAPES Foundation under ProcessNo. BEX7178/13-1; the Bilateral programme between Flanders and Brazil; the Flemish Science Foundation (FWOVl); and the Brazilian program Science Without Borders (CsF). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127152 Serial 3833
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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 (up) 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 4033
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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 (up) 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 4034
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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 (up) 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 4127
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Author Galvan-Moya; Misko, V.R.; Peeters, F.M.
Title Chainlike transitions in Wigner crystals : sequential versus nonsequential Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 064112
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The structural transitions of the ground state of a system of repulsively interacting particles confined in a quasi-one-dimensional channel, and the effect of the interparticle interaction as well as the functional form of the confinement potential on those transitions are investigated. Although the nonsequential ordering of transitions (non-SOT), i.e., the 1 – 2 – 4 – 3 – 4 – 5 – 6 – ... sequence of chain configurations with increasing density, is widely robust as predicted in a number of theoretical studies, the sequential ordering of transitions (SOT), i.e., the 1 – 2 – 3 – 4 – 5 – 6 – ... chain, is found as the ground state for long-ranged interparticle interaction and hard-wall-like confinement potentials. We found an energy barrier between every two different phases around its transition point, which plays an important role in the preference of the system to follow either a SOT or a non-SOT. However, that preferential transition requires also the stability of the phases during the transition. Additionally, we analyze the effect of a small structural disorder on the transition between the two phases around its transition point. Our results show that a small deformation of the triangular structure changes dramatically the picture of the transition between two phases, removing in a considerable region the non-SOT in the system. This feature could explain the fact that the non-SOT is, up to now, not observed in experimental systems, and suggests a more advanced experimental setup to detect the non-SOT.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000359859400003 Publication Date 2015-08-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Odysseus and Methusalem programmes of the Flemish government. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:127753 Serial 4148
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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 (up) 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 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 Peymanirad, F.; Neek Amal, M.; Beheshtian, J.; Peeters, F.M.
Title Graphene-silicene bilayer : a nanocapacitor with permanent dipole and piezoelectricity effect Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 155113
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using density functional theory, we study the electronic properties of a graphene-silicene bilayer (GSB). A single layer of silicene binds to the graphene layer with adhesion energy of about 25 meV/atom. This adhesion energy between the two layers follows accurately the well-known -1/z(2) dispersion energy as found between two infinite parallel plates. In small flakes of GSB with hydrogenated edges, negative charge is transferred from the graphene layer to the silicene layer, producing a permanent and a switchable polar bilayer, while in an infinite GSB, the negative charge is transferred from the silicene layer to the graphene layer. The graphene-silicene bilayer is a good candidate for a nanocapacitor with piezoelectric capabilities. We found that the permanent dipole of the bilayer can be tuned by an external perpendicular electric field.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000362493400002 Publication Date 2015-10-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 17 Open Access
Notes Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:128762 Serial 4188
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Author Kang, J.; Horzum, S.; Peeters, F.M.
Title Heterostructures of graphene and nitrogenated holey graphene: Moire pattern and Dirac ring Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue (up) 92 Pages 195419
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Nitrogenated holey graphene (NHG) is a recently synthesized two-dimensional material. In this paper the structural and electronic properties of heterostructures of graphene and NHG are investigated using first-principles and tight-binding calculations. Due to the lattice mismatch between NHG and graphene, the formation of a moire pattern is preferred in the graphene/NHG heterostructure, instead of a lattice-coherent structure. In moire-patterned graphene/NHG, the band gap opening at the K point is negligible, and the linear band dispersion of graphene survives. Applying an electric field modifies the coupling strength between the two atomic layers. The Fermi velocity upsilon(F) is reduced as compared to the one of pristine graphene, and its magnitude depends on the twist angle theta between graphene and NHG: For theta = 0 degrees, upsilon(F) is 30% of that of graphene, and it increases rapidly to a value of 80% with increasing theta. The heterostructure exhibits electron-hole asymmetry in upsilon(F), which is large for small theta. In NHG encapsulated between two graphene layers, a “Dirac ring” appears around the K point. Its presence is robust with respect to the relative stacking of the two graphene layers. These findings can be useful for future applications of graphene/NHG heterostructures.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000364998000006 Publication Date 2015-11-19
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 33 Open Access
Notes Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:130266 Serial 4189
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