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Author Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S.
Title The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene Type A1 Journal article
Year 2012 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 14 Issue 4 Pages 1463-1467
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos (up) 000298754500018 Publication Date 2011-11-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 67 Open Access
Notes ; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; Approved Most recent IF: 4.123; 2012 IF: 3.829
Call Number UA @ lucian @ c:irua:96266 Serial 3578
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Author Vodolazov, D.Y.; Peeters, F.M.
Title Enhancement of the retrapping current of superconducting microbridges of finite length Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 2 Pages 024508-024508,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We theoretically find that the resistance of a superconducting microbridge or nanowire decreases while the retrapping current I(r) for the transition to the superconducting state increases when one suppresses the magnitude of the order parameter vertical bar Delta vertical bar in the attached superconducting leads. This effect is a consequence of the increased energy interval for diffusion of the “hot” nonequilibrium quasiparticles (induced by the oscillations of vertical bar Delta vertical bar in the center of the microbridge) to the leads. The effect is absent in short microbridges (with length less than the coherence length) and it is relatively weak in long microbridges (with length larger than the inelastic relaxation length of the nonequilibrium distribution function). A nonmonotonous dependence of I(r) on the length of the microbridge is predicted. Our results are important for the explanation of the enhancement of the critical current and the appearance of negative magnetoresistance observed in many recent experiments on superconducting microbridges or nanowires.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000298863400005 Publication Date 2012-01-06
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 Russian Foundation for Basic Research, Russian Agency of Education, under the Federal Target Programme “Scientific and Educational Personnel of Innovative Russia in 2009-2013” and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:96235 Serial 1065
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Author Rønnow, T.F.; Pedersen, T.G.; Partoens, B.
Title Biexciton binding energy in fractional dimensional semiconductors Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 4 Pages 045412-045412,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Biexcitons in fractional dimensional spaces are studied using variational quantum Monte Carlo. We investigate the biexciton binding energy as a function of the electron-hole mass fraction sigma as well as study the dimensional dependence of biexcitons for sigma = 0 and sigma = 1. As our first application of this model we treat the H(2) molecule in two and three dimensions. Next we investigate biexcitons in carbon nanotubes within the fractional dimensional model. To this end we find a relation between the nanotube radius and the effective dimension. The results of both applications are compared with results obtained using different models and we find a reasonable agreement. Within the fractional dimensional model we find that the biexciton binding energy in carbon nanotubes accurately scales as E(B)(r,epsilon) = 1280 meV angstrom/(r epsilon), as a function of radius r and the dielectric screening epsilon.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000298922200008 Publication Date 2012-01-06
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 21 Open Access
Notes ; ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:96234 Serial 231
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Author Vagov, A.V.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Peeters, F.M.
Title Extended Ginzburg-Landau formalism : systematic expansion in small deviation from the critical temperature Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 1 Pages 014502-014502,17
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Based on the Gor'kov formalism for a clean s-wave superconductor, we develop an extended version of the single-band Ginzburg-Landau (GL) theory by means of a systematic expansion in the deviation from the critical temperature T(c), i.e., tau = 1 – T/T(c). We calculate different contributions to the order parameter and the magnetic field: the leading contributions (proportional to tau(1/2) in the order parameter and. t in the magnetic field) are controlled by the standard GL theory, while the next-to-leading terms (proportional to tau(3/2) in the gap and proportional to tau(2) in the magnetic field) constitute the extended GL (EGL) approach. We derive the free-energy functional for the extended formalism and the corresponding expression for the current density. To illustrate the usefulness of our formalism, we calculate, in a semianalytical form, the temperature-dependent correction to the GL parameter at which the surface energy becomes zero, and analytically, the temperature dependence of the thermodynamic critical field. We demonstrate that the EGL formalism is not just a mathematical extension to the theory: variations of both the gap and the thermodynamic critical field with temperature calculated within the EGL theory are found in very good agreement with the full BCS results down to low temperatures, which dramatically improves the applicability of the formalism compared to its standard predecessor.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000298985100002 Publication Date 2012-01-10
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 36 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). A. V. V. is grateful to V. Zalipaev for important comments. A. A. S. thanks W. Pogosov for helpful notes. Discussions with E. H. Brandt and A. Perali are appreciated. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:96232 Serial 1155
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Author Kao, K.-H.; Verhulst, A.S.; Vandenberghe, W.G.; Sorée, B.; Groeseneken, G.; De Meyer, K.
Title Direct and indirect band-to-band tunneling in germanium-based TFETs Type A1 Journal article
Year 2012 Publication IEEE transactions on electron devices Abbreviated Journal Ieee T Electron Dev
Volume 59 Issue 2 Pages 292-301
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Germanium is a widely used material for tunnel FETs because of its small band gap and compatibility with silicon. Typically, only the indirect band gap of Ge at 0.66 eV is considered. However, direct band-to-band tunneling (BTBT) in Ge should be included in tunnel FET modeling and simulations since the energy difference between the Ge conduction band edges at the L and G valleys is only 0.14 eV at room temperature. In this paper, we theoretically calculate the parameters A and B of Kane's direct and indirect BTBT models at different tunneling directions ([100], [110], and [111]) for Si, Ge and unstrained Si1-xGex. We highlight how the direct BTBT component becomes more important as the Ge mole fraction increases. The calculation of the band-to-band generation rate in the uniform electric field limit reveals that direct tunneling always dominates over indirect tunneling in Ge. The impact of the direct transition in Ge on the performance of two realistic tunnel field-effect transistor configurations is illustrated with TCAD simulations. The influence of field-induced quantum confinement is included in the analysis based on a back-of-the-envelope calculation.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos (up) 000299430200005 Publication Date 2011-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0018-9383;1557-9646; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.605 Times cited 212 Open Access
Notes ; Manuscript received August 5, 2011; revised October 5, 2011 and October 28, 2011; accepted October 30, 2011. Date of publication December 7, 2011; date of current version January 25, 2012. This work was supported by the Interuniversity Microelectronics Center's (IMEC) Industrial Affiliation Program. The work of W. G. Vandenberghe was supported by a Ph.D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). The review of this paper was arranged by Editor A. Schenk. ; Approved Most recent IF: 2.605; 2012 IF: 2.062
Call Number UA @ lucian @ c:irua:97215 Serial 708
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Author Vinchurkar, S.; De Backer, L.; Vos, W.; Van Holsbeke, C.; de Backer, J.; de Backer, W.
Title A case series on lung deposition analysis of inhaled medication using functional imaging based computational fluid dynamics in asthmatic patients : effect of upper airway morphology and comparison with in vivo data Type A1 Journal article
Year 2012 Publication Inhalation Toxicology Abbreviated Journal Inhal Toxicol
Volume 24 Issue 2 Pages 81-88
Keywords A1 Journal article; Pharmacology. Therapy; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract Context: Asthma affects 20 million Americans resulting in an economic burden of approximately $18 billion in the US alone (Allergies and Asthma Foundation 2000; National Center for Environmental Health (NCEH) 1999). Research studies based on differences in patient-specific airway morphology for asthma and the associated effect on deposition of inhaled aerosols are currently not available in the literature. Therefore, the role of morphological variations such as upper airway (extrathoracic) occlusion is not well documented. Objective: Functional imaging based computational fluid dynamics (CFD) of the respiratory airways for five asthmatic subjects is performed in this study using computed tomography (CT) based patient-specific airway models and boundary conditions. Methods: CT scans for 5 asthma patients were used to reconstruct 3D lung models using segmentation software. An averaged inhalation profile and patient-specific lobar flow distribution were used to perform the simulation. The simulations were used to obtain deposition for BDP/Formoterol (R) HFA pMDI in the patient-specific airway models. Results: The lung deposition obtained using CFD was in excellent agreement with available in vivo data using the same product. Specifically, CFD resulted in 30% lung deposition, whereas in vivo lung deposition was reported to be approximately 31%. Conclusion: It was concluded that a combination of patient-specific airway models and lobar boundary conditions can be used to obtain accurate lung deposition estimates. Lower lung deposition can be expected for patients with higher extrathoracic resistance. Novel respiratory drug delivery devices need to accommodate population subgroups based on these morphological and anatomical differences in addition to subject age.
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Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos (up) 000299744800001 Publication Date 2012-01-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0895-8378;1091-7691; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.751 Times cited 36 Open Access
Notes ; ; Approved Most recent IF: 1.751; 2012 IF: 1.894
Call Number UA @ lucian @ c:irua:96238 Serial 286
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Author Latimer, M.L.; Berdiyorov, G.R.; Xiao, Z.L.; Kwok, W.K.; Peeters, F.M.
Title Vortex interaction enhanced saturation number and caging effect in a superconducting film with a honeycomb array of nanoscale holes Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 1 Pages 012505-012505,4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electrical transport properties of a MoGe thin film with a honeycomb array of nanoscale holes are investigated. The critical current of the system shows nonmatching anomalies as a function of applied magnetic field, enabling us to distinguish between multiquanta vortices trapped in the holes and interstitial vortices located between the holes. The number of vortices trapped in each hole is found to be larger than the saturation number predicted for an isolated hole and shows a nonlinear field dependence, leading to the caging effect as predicted from the Ginzburg-Landau (GL) theory. Our experimental results are supplemented by numerical simulations based on the GL theory.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000299867200001 Publication Date 2012-01-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 41 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP) (theory) and by the US Department of Energy (DOE) Grant No. DE-FG02-06ER46334 (experiment). G. R. B. acknowledges an individual grant from FWO-Vl. W. K. K. acknowledges support from DOE BES under Contract No. DE-AC02-06CH11357, which also funds Argonne's Center for Nanoscale Materials (CNM), where the focused-ion-beam milling was performed. M.L.L was a recipient of the NIU/ANL Distinguished Graduate Fellowship. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:96224 Serial 3866
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Author Nasr Esfahani, D.; Covaci, L.; Peeters, F.M.
Title Electric-field-induced shift of the Mott metal-insulator transition in thin films Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 8 Pages 085110-085110,8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The ground-state properties of a paramagnetic Mott insulator at half-filling are investigated in the presence of an external electric field using the inhomogeneous Gutzwiller approximation for a single-band Hubbard model in a slab geometry. We find that the metal-insulator transition is shifted toward higher Hubbard repulsions by applying an electric field perpendicular to the slab. The main reason is the accumulation of charges near the surface. The spatial distribution of site-dependent quasiparticle weight shows that it is maximal in a few layers beneath the surface, while the central sites where the field is screened have a very low quasiparticle weight. Our results show that above a critical-field value, states near the surface will be metallic, while the bulk quasiparticle weight is extremely suppressed but never vanishing, even for large Hubbard repulsions above the bulk zero-field critical value. Below the critical-field value, our results hint toward an insulating state in which the electric field is totally screened and the slab is again at half-filling.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000300240100002 Publication Date 2012-02-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97208 Serial 884
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Author Carvalho, J.C.N.; Nelissen, K.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
Title Diffusion in a quasi-one-dimensional system on a periodic substrate Type A1 Journal article
Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E
Volume 85 Issue 2:1 Pages 021136-021136,8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The diffusion of charged particles interacting through a repulsive Yukawa potential, exp(-r/lambda)/r, confined by a parabolic potential in the y direction and subjected to a periodic substrate potential in the x direction is investigated. Langevin dynamic simulations are used to investigate the effect of the particle density, the amplitude of the periodic substrate, and the range of the interparticle interaction potential on the diffusive behavior of the particles. We found that in general the diffusion is suppressed with increasing the amplitude of the periodic potential, but for specific values of the strength of the substrate potential a remarkable increase of the diffusion is found with increasing the periodic potential amplitude. In addition, we found a strong dependence of the diffusion on the specific arrangement of the particles, e. g., single-chain versus multichain configuration. For certain particle configurations, a reentrant behavior of the diffusion is found as a function of the substrate strength due to structural transitions in the ordering of the particles.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor
Language Wos (up) 000300671500007 Publication Date 2012-02-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 9 Open Access
Notes ; This work was supported by the Brazilian agencies CNPq and FUNCAP (PRONEX-Grant), the Flemish Science Foundation (FWO-Vl), and the bilateral projects between Flanders and Brazil and the Flemish Science Foundation (FWO-VI) and CNPq. ; Approved Most recent IF: 2.366; 2012 IF: 2.313
Call Number UA @ lucian @ c:irua:97203 Serial 698
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Author Sels, D.; Sorée, B.; Groeseneken, G.
Title Quantum ballistic transport in the junctionless nanowire pinch-off field effect transistor Type A1 Journal article
Year 2011 Publication Journal of computational electronics Abbreviated Journal J Comput Electron
Volume 10 Issue 1 Pages 216-221
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract In this work we investigate quantum ballistic transport in ultrasmall junctionless and inversion mode semiconducting nanowire transistors within the framework of the self-consistent Schrödinger-Poisson problem. The quantum transmitting boundary method is used to generate open boundary conditions between the active region and the electron reservoirs. We adopt a subband decomposition approach to make the problem numerically tractable and make a comparison of four different numerical approaches to solve the self-consistent Schrödinger-Poisson problem. Finally we discuss the IV-characteristics for small (r≤5 nm) GaAs nanowire transistors. The novel junctionless pinch-off FET or junctionless nanowire transistor is extensively compared with the gate-all-around (GAA) nanowire MOSFET.
Address
Corporate Author Thesis
Publisher Place of Publication S.l. Editor
Language Wos (up) 000300735800021 Publication Date 2011-02-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1569-8025;1572-8137; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.526 Times cited 12 Open Access
Notes ; ; Approved Most recent IF: 1.526; 2011 IF: 1.211
Call Number UA @ lucian @ c:irua:89501 Serial 2772
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Author Krstajić, P.M.; Peeters, F.M.
Title Remote electron plasmon polaron in graphene Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 8 Pages 085436-085436,5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The Coulomb interaction and the correlation of a remote electron with a single layer of graphene is investigated in the presence of a magnetic field applied perpendicular to the graphene layer. The remote electron polarizes the electron gas in the graphene layer, which we describe in terms of excitations of virtual plasmons in graphene. The composite quasiparticle formed by electron plus polarization is called a plasmon polaron. The ground-state energy of this quasiparticle is calculated within perturbation theory for remote electrons in different environments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000300831900012 Publication Date 2012-02-27
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 4 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97202 Serial 2869
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Author Austing, D.G.; Payette, C.; Yu, G.; Gupta, J.A.; Aers, G.C.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S.
Title Characterization and modeling of single-particle energy levels and resonant currents in a coherent quantum dot mixer Type P1 Proceeding
Year 2011 Publication AIP conference proceedings T2 – 30th International Conference on the Physics of Semiconductors (ICPS-30), JUL 25-30, 2010, Seoul, SOUTH KOREA Abbreviated Journal
Volume Issue Pages 1-2
Keywords P1 Proceeding; Condensed Matter Theory (CMT)
Abstract We characterize and model the single-particle energy level position and resonant current strength at a three-level crossing in a coherent mixer composed of two weakly coupled vertical quantum dots. In addition to clear anticrossing behavior, an otherwise strong resonance is completely extinguished at the center of the crossing. Despite the strong variation in energy level position and resonant current strength throughout the crossing region, the resonance widths and the sum of the branch currents are found to be approximately constant.
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos (up) 000301053000453 Publication Date 2011-12-28
Series Editor Series Title Abbreviated Series Title
Series Volume 1399 Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes ; ; Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:113070 Serial 314
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Author Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B.
Title Strain-induced band gaps in bilayer graphene Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 12 Pages 125403-125403,10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000301113200005 Publication Date 2012-03-06
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 53 Open Access
Notes ; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97181 Serial 3168
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Author de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M.
Title Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals Type A1 Journal article
Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 116 Issue 7 Pages 4399-4407
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos (up) 000301156500007 Publication Date 2012-01-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 44 Open Access
Notes ; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ; Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:113045 Serial 482
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Author Sels, D.; Brosens, F.; Magnus, W.
Title On the path integral representation of the Wigner function and the BarkerMurray ansatz Type A1 Journal article
Year 2012 Publication Physics letters : A Abbreviated Journal Phys Lett A
Volume 376 Issue 6/7 Pages 809-812
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract The propagator of the Wigner function is constructed from the WignerLiouville equation as a phase space path integral over a new effective Lagrangian. In contrast to a paper by Barker and Murray (1983) [1], we show that the path integral can in general not be written as a linear superposition of classical phase space trajectories over a family of non-local forces. Instead, we adopt a saddle point expansion to show that the semiclassical Wigner function is a linear superposition of classical solutions for a different set of non-local time dependent forces. As shown by a simple example the specific form of the path integral makes the formulation ideal for Monte Carlo simulation.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos (up) 000301167300005 Publication Date 2012-01-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0375-9601; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.772 Times cited 7 Open Access
Notes ; ; Approved Most recent IF: 1.772; 2012 IF: 1.766
Call Number UA @ lucian @ c:irua:94006 Serial 2445
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Author Berdiyorov, G.R.; Hernández-Nieves, A.D.; Milošević, M.V.; Peeters, F.M.; Dominguez, D.
Title Flux-quantum-discretized dynamics of magnetic flux entry, exit, and annihilation in current-driven mesoscopic type-I superconductors Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 9 Pages 092502-092502,4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study nonlinear flux dynamics in a current-carrying type-I superconductor. The stray magnetic field of the current induces the intermediate state, where nucleation of flux domains is discretized to a single fluxoid at a time, while their final shape (tubular or laminar), size, and nucleation rate depend on applied current and edge conditions. The current induces opposite flux domains on opposite sides of the sample, and subsequently drives them to annihilation-which is also discretized, as a sequence of vortex-antivortex pairs. The discretization of both nucleation and annihilation leaves measurable traces in the voltage across the sample and in locally probed magnetization. The reported dynamic phenomena thus provide an unambiguous proof of a flux quantum being the smallest building block of the intermediate state in type-I superconductors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000301183000002 Publication Date 2012-03-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 14 Open Access
Notes ; This work was supported by the Belgian Science Policy (IAP), the Flemish Science Foundation (FWO-Vl), and the collaborative project FWO-MINCyT (Project No. FW/08/01). G. R. B. and A. D. H acknowledge support from FWO-Vl. A. D. H. and D. D. acknowledge support from CONICET, CNEA, and ANPCyT (Grant No. PICT07-824). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97180 Serial 1243
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Author Kao, K.-H.; Verhulst, A.S.; Vandenberghe, W.G.; Sorée, B.; Groeseneken, G.; De Meyer, K.
Title Modeling the impact of junction angles in tunnel field-effect transistors Type A1 Journal article
Year 2012 Publication Solid state electronics Abbreviated Journal Solid State Electron
Volume 69 Issue Pages 31-37
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We develop an analytical model for a tunnel field-effect transistor (TFET) with a tilted source junction angle. The tunnel current is derived by using circular tunnel paths along the electric field. The analytical model predicts that a smaller junction angle improves the TFET performance, which is supported by device simulations. An analysis is also made based on straight tunnel paths and tunnel paths corresponding to the trajectory of a classical particle. In all the aforementioned cases, the same conclusions are obtained. A TFET configuration with an encroaching polygon source junction is studied to analyze the junction angle dependence at the smallest junction angles. The improvement of the subthreshold swing (SS) with decreasing junction angle can be achieved by using thinner effective oxide thickness, smaller band gap material and longer encroaching length of the encroaching junction. A TFET with a smaller junction angle on the source side also has an innate immunity against the degradation of the fringing field from the gate electrode via a high-k spacer. A large junction angle on the drain side can suppress the unwanted ambipolar current of TFETs. (c) 2011 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos (up) 000301561600009 Publication Date 2012-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.58 Times cited 9 Open Access
Notes ; We acknowledge the input on nanowire processing of Rita Rooyackers and useful discussions with Wim Magnus. William Vandenberghe gratefully acknowledges the support of a Ph.D. stipend from the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT-Vlaanderen). This work was also supported by imec's Industrial Affiliation Program. ; Approved Most recent IF: 1.58; 2012 IF: 1.482
Call Number UA @ lucian @ c:irua:97816 Serial 2145
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Author Michel, K.H.; Verberck, B.
Title Theory of rigid-plane phonon modes in layered crystals Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 9 Pages 094303-094303,11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000301646000006 Publication Date 2012-03-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 38 Open Access
Notes ; The authors are indebted to J. Maultzsch for bringing Ref. 20 to their attention. They thank D. Lamoen, F.M. Peeters, B. Trauzettel, and C. Van Haesendonck for useful discussions. This work has been financially supported by the Research Foundation Flanders (FWO). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97787 Serial 3619
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Author Neek-Amal, M.; Peeters, F.M.
Title Effect of grain boundary on the buckling of graphene nanoribbons Type A1 Journal article
Year 2012 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 100 Issue 10 Pages 101905-101905,4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We consider the buckling transition of two kinds of grain boundaries with special symmetry. When graphene contains a large angle grain boundary with theta = 21.8 degrees, the buckling strains are larger than those of perfect graphene when the ribbons with free (supported) boundary condition are subjected to compressive tension parallel (perpendicular) to the grain boundary. This is opposite for the results of theta = 32.2 degrees. The shape of the deformations of the buckled graphene nanoribbons depends on the boundary conditions, the presence of the particular used grain boundaries, and the direction of applied in-plane compressive tension. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692573]
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos (up) 000301655500021 Publication Date 2012-03-06
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 18 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; Approved Most recent IF: 3.411; 2012 IF: 3.794
Call Number UA @ lucian @ c:irua:97794 Serial 809
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Author Lucena, D.; Tkachenko, D.V.; Nelissen, K.; Misko, V.R.; Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
Title Transition from single-file to two-dimensional diffusion of interacting particles in a quasi-one-dimensional channel Type A1 Journal article
Year 2012 Publication Physical review : E : statistical, nonlinear, and soft matter physics Abbreviated Journal Phys Rev E
Volume 85 Issue 3:1 Pages 031147-031147,12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Diffusive properties of a monodisperse system of interacting particles confined to a quasi-one-dimensional channel are studied using molecular dynamics simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion to the two-dimensional diffusion regime is investigated. This transition [ regarding the calculation of the scaling exponent (alpha) of the MSD <Delta x(2)(t)> proportional to t(alpha)] as a function of the width of the channel is shown to change depending on the channel's confinement profile. In particular, the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication Woodbury (NY) Editor
Language Wos (up) 000302117900003 Publication Date 2012-03-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 38 Open Access
Notes ; This work was supported by CNPq, FUNCAP (Pronex grant), the “Odysseus” program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), the bilateral program between Flanders and Brazil, and the collaborative program CNPq-FWO-Vl. ; Approved Most recent IF: 2.366; 2012 IF: 2.313
Call Number UA @ lucian @ c:irua:97784 Serial 3699
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Author Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M.
Title Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling Type A1 Journal article
Year 2012 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 24 Issue 13 Pages 135302-135302,10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos (up) 000302120100007 Publication Date 2012-03-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 13 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; Approved Most recent IF: 2.649; 2012 IF: 2.355
Call Number UA @ lucian @ c:irua:97763 Serial 1479
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Author Saniz, R.; Partoens, B.; Peeters, F.M.
Title Green function approach to superconductivity in nanowires Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages 144504-144504,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000302290700006 Publication Date 2012-04-03
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 1 Open Access
Notes ; This work was supported by FWO-Vl and the Belgian Science Policy (IAP). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97764 Serial 1381
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Author Clem, J.R.; Mawatari, Y.; Berdiyorov, G.R.; Peeters, F.M.
Title Predicted field-dependent increase of critical currents in asymmetric superconducting nanocircuits Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages 144511-144511,16
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The critical current of a thin superconducting strip of width W much larger than the Ginzburg-Landau coherence length xi but much smaller than the Pearl length Lambda = 2 lambda(2)/d is maximized when the strip is straight with defect-free edges. When a perpendicular magnetic field is applied to a long straight strip, the critical current initially decreases linearly with H but then decreases more slowly with H when vortices or antivortices are forced into the strip. However, in a superconducting strip containing sharp 90 degrees or 180 degrees turns, the zero-field critical current at H = 0 is reduced because vortices or antivortices are preferentially nucleated at the inner corners of the turns, where current crowding occurs. Using both analytic London-model calculations and time-dependent Ginzburg-Landau simulations, we predict that in such asymmetric strips the resulting critical current can be increased by applying a perpendicular magnetic field that induces a current-density contribution opposing the applied current density at the inner corners. This effect should apply to all turns that bend in the same direction.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000302611100004 Publication Date 2012-04-10
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 40 Open Access
Notes ; This research, supported in part by the US Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering, was performed in part at the Ames Laboratory, which is operated for the US Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. This work also was supported in part by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). G.R.B. acknowledges individual support from FWO-Vlaanderen. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:98263 Serial 2695
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Author Pham, A.-T.; Sorée, B.; Magnus, W.; Jungemann, C.; Meinerzhagen, B.; Pourtois, G.
Title Quantum simulations of electrostatics in Si cylindrical junctionless nanowire nFETs and pFETs with a homogeneous channel including strain and arbitrary crystallographic orientations Type A1 Journal article
Year 2012 Publication Solid state electronics Abbreviated Journal Solid State Electron
Volume 71 Issue Pages 30-36
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Simulation results of electrostatics in Si cylindrical junctionless nanowire transistors with a homogenous channel are presented. Junctionless transistors including strain and arbitrary crystallographic orientations are studied. Size quantization effects are simulated by self-consistent solutions of the Poisson and Schrodinger equations. The 6 x 6 k.p method is employed for the calculation of the valence subband structure in a junctionless nanowire pFET. The influence of stress/strain and crystallographic channel orientation on to the electrostatics in terms of subband structure, charge density, and C-V curve is systematically studied. (C) 2011 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos (up) 000303033800007 Publication Date 2011-12-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1101; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.58 Times cited 2 Open Access
Notes ; ; Approved Most recent IF: 1.58; 2012 IF: 1.482
Call Number UA @ lucian @ c:irua:98245 Serial 2786
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Author Shakouri, K.; Szafran, B.; Esmaeilzadeh, M.; Peeters, F.M.
Title Effective spin-orbit interaction Hamiltonian for quasi-one-dimensional quantum rings Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 16 Pages 165314-165314,8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effective Hamiltonian for an electron in a quasi-one-dimensional quantum ring in the presence of spin-orbit interactions is derived. We demonstrate that, when both coupling types are simultaneously present, the effective Hamiltonian derived by the lowest-radial-state approximation produces energy spectra and charge densities which deviate strongly from the exact ones. For equal Rashba and Dresselhaus coupling constants the lowest-radial-state approximation opens artifactal avoided crossings in the energy spectra and deforms the circular symmetry of the confined charge densities. In this case, there does not exist a ring thin enough to justify the restriction to the lowest radially quantized energy state. We derive the effective Hamiltonian accounting for both the lowest and the first excited radial states, and show that the inclusion of the latter restores the correct features of the exact solution. Relation of this result to the states of a quantum wire is also discussed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000303068800006 Publication Date 2012-04-20
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 32 Open Access
Notes ; This work was partially supported by Polish Ministry of Science and Higher Education and its grants for Scientific Research. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:98258 Serial 855
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Author Ludu, A.; Milošević, M.V.; Peeters, F.M.
Title Vortex states in axially symmetric superconductors in applied magnetic field Type A1 Journal article
Year 2012 Publication Sn – 0378-4754 Abbreviated Journal Math Comput Simulat
Volume 82 Issue 7 Pages 1258-1270
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We solve analytically the linearized Ginzburg-Landau (GL) equation in the presence of an uniform magnetic field with cylindrical boundary conditions. The solution of the non-linear GL equation is provided as an expansion in the basis of linearized solutions. We present examples of the resulting vortex structure for a solid and perforated superconducting cylinder. (C) 2012 IMACS. Published by Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos (up) 000303097000009 Publication Date 2012-02-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0378-4754; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.218 Times cited 1 Open Access
Notes ; ; Approved Most recent IF: 1.218; 2012 IF: 0.836
Call Number UA @ lucian @ c:irua:98300 Serial 3887
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Author Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.
Title Stability of Sb-Te layered structures : first-principles study Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages 144114-144114,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (up) 000303115400004 Publication Date 2012-04-23
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 14 Open Access
Notes Iwt; Fwo Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:98255 Serial 3129
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Author Barbier, M.; Papp, G.; Peeters, F.M.
Title Snake states and Klein tunneling in a graphene Hall bar with a pn-junction Type A1 Journal article
Year 2012 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 100 Issue 16 Pages 163121-163121,3
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The Hall (R-H) and bend (R-B) resistances of a graphene Hall bar structure containing a pn-junction are calculated when in the ballistic regime. The simulations are done using the billiard model. Introducing a pn-junction-dividing the Hall bar geometry in two regions-leads to two distinct regimes exhibiting very different physics: (1) both regions are of n-type and (2) one region is n-type and the other p-type. In regime (1), a “Hall plateau”-an enhancement of the resistance-appears for R-H. On the other hand, in regime (2), we found a negative R-H, which approaches zero for large B. The bend resistance is highly asymmetric in regime (2) and the resistance increases with increasing magnetic field B in one direction while it reduces to zero in the other direction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704667]
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos (up) 000303128500064 Publication Date 2012-04-20
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 20 Open Access
Notes ; This work was supported by IMEC, the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF-EuroGRAPHENE project CONGRAN. ; Approved Most recent IF: 3.411; 2012 IF: 3.794
Call Number UA @ lucian @ c:irua:99129 Serial 3047
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Author Yang, W.; Misko, V.R.; Nelissen, K.; Kong, M.; Peeters, F.M.
Title Using self-driven microswimmers for particle separation Type A1 Journal article
Year 2012 Publication Soft matter Abbreviated Journal Soft Matter
Volume 8 Issue 19 Pages 5175-5179
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for the separation of binary mixtures of colloids. We revealed different regimes of separation, including one with a velocity inversion. Our findings could be of use for various biological and medical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos (up) 000303208700009 Publication Date 2012-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1744-683X;1744-6848; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.889 Times cited 45 Open Access
Notes ; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-V1) (Belgium), the National Natural Science Foundation of China (No. 11047111), the State Key Program of National Natural Science of China (No. 51135007), the Research Fund for the Doctoral Program of Higher Education of China (No. 20111415120002), and the Major State Basic Research Development Program of China (973) (No. 2009CB724201). ; Approved Most recent IF: 3.889; 2012 IF: 3.909
Call Number UA @ lucian @ c:irua:98326 Serial 3826
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Author Lajevardipour, A.; Neek-Amal, M.; Peeters, F.M.
Title Thermomechanical properties of graphene : valence force field model approach Type A1 Journal article
Year 2012 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 24 Issue 17 Pages 175303-175303,8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the valence force field model of Perebeinos and Tersoff (2009 Phys. Rev. B 79 241409(R)), different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: (i) only for small strains (vertical bar epsilon vertical bar (sic) 0.02) is the total energy symmetrical in the strain, while it behaves completely differently beyond this threshold; (ii) the important energy contributions in stretching experiments are stretching, angle bending, an out-of-plane term, and a term that provides repulsion against pi-pi misalignment; (iii) in compressing experiments the two latter terms increase rapidly, and beyond the buckling transition stretching and bending energies are found to be constant; (iv) from stretching-compressing simulations we calculated the Young's modulus at room temperature 350 +/- 3.15 N m(-1), which is in good agreement with experimental results (340 +/- 50 N m(-1)) and with ab initio results (322-353) N m(-1); (v) molar heat capacity is estimated to be 24.64 J mol(-1) K-1 which is comparable with the Dulong-Petit value, i. e. 24.94 J mol(-1) K-1, and is almost independent of the strain; (vi) nonlinear scaling properties are obtained from height-height correlations at finite temperature; (vii) the used valence force field model results in a temperature independent bending modulus for graphene, and (viii) the Gruneisen parameter is estimated to be 0.64.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos (up) 000303499700012 Publication Date 2012-04-05
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 29 Open Access
Notes ; We acknowledge helpful comments by V Perebeinos, S Costamagna, A Fasolino and J H Los. This work was supported by the Flemish science foundation (FWO-Vl) and the Belgium Science Policy (IAP). ; Approved Most recent IF: 2.649; 2012 IF: 2.355
Call Number UA @ lucian @ c:irua:99123 Serial 3639
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