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“Electron diffraction study of small bundles of single-wall carbon nanotubes with unique helicity”. Colomer J-F, Henrard L, Lambin P, Van Tendeloo G, Physical review : B : condensed matter and materials physics 64, 125425 (2001). http://doi.org/10.1103/PhysRevB.64.125425
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.64.125425
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“Enhanced stability of the square lattice of a classical bilayer Wigner crystal”. Schweigert IV, Schweigert VA, Peeters FM, Physical review : B : condensed matter and materials physics 60, 14665 (1999). http://doi.org/10.1103/PhysRevB.60.14665
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.60.14665
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“High-resolution electron microscopy of structural defects in crystalline C60 and C70”. Muto S, Van Tendeloo G, Amelinckx S, Philosophical magazine: B: physics of condensed matter: electronic, optical and magnetic properties 67, 443 (1993). http://doi.org/10.1080/13642819308207685
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 31
DOI: 10.1080/13642819308207685
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“Magnetoconductance of rectangular arrays of quantum rings”. Kálmán O, Földi P, Benedict MG, Peeters FM, Physical review : B : condensed matter and materials physics 78, 125306 (2008). http://doi.org/10.1103/PhysRevB.78.125306
Abstract: Electron transport through multiterminal rectangular arrays of quantum rings is studied in the presence of Rashba-type spin-orbit interaction (SOI) and of a perpendicular magnetic field. Using the analytic expressions for the transmission and reflection coefficients for single rings we obtain the conductance through such arrays as a function of the SOI strength, of the magnetic flux, and of the wave vector k of the incident electron. Due to destructive or constructive spin interferences caused by the SOI, the array can be totally opaque for certain ranges of k, while there are parameter values where it is completely transparent. Spin resolved transmission probabilities show nontrivial spin transformations at the outputs of the arrays. When pointlike random scattering centers are placed between the rings, the Aharonov-Bohm peaks split, and an oscillatory behavior of the conductance emerges as a function of the SOI strength.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.78.125306
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“Magnetoresistance oscillations in superconducting strips : a Ginzburg-Landau study”. Berdiyorov GR, Chao XH, Peeters FM, Wang HB, Moshchalkov VV, Zhu BY, Physical review : B : condensed matter and materials physics 86, 224504 (2012). http://doi.org/10.1103/PhysRevB.86.224504
Abstract: Within the time-dependent Ginzburg-Landau theory we study the dynamic properties of current-carrying superconducting strips in the presence of a perpendicular magnetic field. We found pronounced voltage peaks as a function of the magnetic field, the amplitude of which depends both on sample dimensions and external parameters. These voltage oscillations are a consequence of moving vortices, which undergo alternating static and dynamic phases. At higher fields or for high currents, the continuous motion of vortices is responsible for the monotonic background on which the resistance oscillations due to the entry of additional vortices are superimposed. Mechanisms for such vortex-assisted resistance oscillations are discussed. Qualitative changes in the magnetoresistance curves are observed in the presence of random defects, which affect the dynamics of vortices in the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.86.224504
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“Measuring the corrugation amplitude of suspended and supported graphene”. Kirilenko DA, Dideykin AT, Van Tendeloo G, Physical review : B : condensed matter and materials physics 84, 235417 (2011). http://doi.org/10.1103/PhysRevB.84.235417
Abstract: Nanoscale corrugation is a fundamental property of graphene arising from its low-dimensional nature. It places a fundamental limit to the conductivity of graphene and influences its properties. However the degree of the influence of the corrugation has not been well established because of the little knowledge about its spectrum in suspended graphene. We present a transmission electron microscopy technique that enables us to measure the average corrugation height and length. We applied the technique also to measure the temperature dependence of the corrugation. The difference in corrugation between suspended and supported graphene has been illustrated.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.84.235417
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“Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous approach”. Verberck B, Michel KH, Physical review : B : condensed matter and materials physics 74, 045421 (2006). http://doi.org/10.1103/PhysRevB.74.045421
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.74.045421
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“Quantum and transport conductivities in monolayer graphene”. Dong HM, Xu W, Zeng Z, Lu TC, Peeters FM, Physical review : B : condensed matter and materials physics 77, 235402 (2008). http://doi.org/10.1103/PhysRevB.77.235402
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.77.235402
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“Spin- and valley-dependent magnetotransport in periodically modulated silicene”. Shakouri K, Vasilopoulos P, Vargiamidis V, Peeters FM, Physical review : B : condensed matter and materials physics 90, 125444 (2014). http://doi.org/10.1103/PhysRevB.90.125444
Abstract: The low-energy physics of silicene is described by Dirac fermions with a strong spin-orbit interaction and its band structure can be controlled by an external perpendicular electric field E-z. We investigate the commensurability oscillations in silicene modulated by a weak periodic potential V = V-0 cos(2 pi y/a(0)) with a(0) as its period, in the presence of a perpendicular magnetic field B and of a weak sinusoidal electric field E-z = E-0 cos(2 pi y/b(0)), where b(0) is its period. We show that the spin and valley degeneracy of the Landau levels is lifted, due to the modulation, and that the interplay between the strong spin-orbit interaction and the potential and electric field modulations can result in spin- and valley-resolved magnetotransport. At very weak magnetic fields the commensurability oscillations induced by a weak potential modulation can exhibit a beating pattern depending on the strength of the homogenous electric field Ez but this is not the case when only Ez is modulated. The Hall conductivity plateaus acquire a step structure, due to spin and valley intra-Landau-level transitions, that is absent in unmodulated silicene. The results are critically contrasted with those for graphene and the two-dimensional electron gas.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.90.125444
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“Strain-engineered graphene through a nanostructured substrate : 2 : pseudomagnetic fields”. Neek-Amal M, Peeters FM, Physical review : B : condensed matter and materials physics 85, 195446 (2012). http://doi.org/10.1103/PhysRevB.85.195446
Abstract: The strain-induced pseudomagnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. A step, an elongated trench, a one-dimensional barrier, a spherical bubble, a Gaussian bump, and a Gaussian depression are considered as support structures for graphene. From the obtained optimum configurations we found very strong induced pseudomagnetic fields which can reach up to similar to 1000 T due to the strain-induced deformations in the supported graphene. Different magnetic confinements with controllable geometries are found by tuning the pattern of the substrate. The resulting induced magnetic fields for graphene on top of a step, barrier, and trench are calculated. In contrast to the step and trench the middle part of graphene on top of a barrier has zero pseudomagnetic field. This study provides a theoretical background for designing magnetic structures in graphene by nanostructuring substrates. We found that altering the radial symmetry of the deformation changes the sixfold symmetry of the induced pseudomagnetic field.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.85.195446
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“Trions in quantum wells”. Peeters FM, Riva C, Varga K, Physica: B : condensed matter 300, 139 (2001). http://doi.org/10.1016/S0921-4526(01)00577-4
Abstract: An overview is given of our investigation of the energy levels and of the correlation functions of the negatively and positively charged excitons (also called trions) in quantum wells in the presence of a perpendicular magnetic field, A detailed comparison is made with available experimental data in III-V and II-VI semiconductor quantum wells. (C) 2001 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 31
DOI: 10.1016/S0921-4526(01)00577-4
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“Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion”. Mees MJ, Pourtois G, Neyts EC, Thijsse BJ, Stesmans A, Physical review : B : condensed matter and materials physics 85, 134301 (2012). http://doi.org/10.1103/PhysRevB.85.134301
Abstract: Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.85.134301
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“Vortex-vortex interaction in bulk superconductors : Ginzburg-Landau theory”. Chaves A, Peeters FM, Farias GA, Milošević, MV, Physical review : B : condensed matter and materials physics 83, 054516 (2011). http://doi.org/10.1103/PhysRevB.83.054516
Abstract: The vortex-vortex interaction potential in bulk superconductors is calculated within the Ginzburg-Landau (GL) theory and is obtained from a numerical solution of a set of two coupled nonlinear GL differential equations for the vector potential and the superconducting order parameter, where the merger of vortices into a giant vortex is allowed. Further, the interaction potentials between a vortex and a giant vortex and between a vortex and an antivortex are obtained for both type-I and type-II superconductors. Our numerical results agree asymptotically with the analytical expressions for large intervortex separations that are available in the literature. We propose empirical expressions valid over the full interaction range, which are fitted to our numerical data for different values of the GL parameter.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.83.054516
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“Acoustical polarons and bipolarons in two dimensions”. Farias GA, da Costa WB, Peeters FM, Physical review : B : condensed matter and materials physics 54, 12835 (1996). http://doi.org/10.1103/PhysRevB.54.12835
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 30
DOI: 10.1103/PhysRevB.54.12835
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“Dynamics of vortex shells in mesoscopic superconducting Corbino disks”. Misko VR, Peeters FM, Physical review : B : condensed matter and materials physics 74, Artn 174507 (2006). http://doi.org/10.1103/PhysRevB.74.174507
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 30
DOI: 10.1103/PhysRevB.74.174507
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“Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study”. Govaerts K, Park K, De Beule C, Partoens B, Lamoen D, Physical review : B : condensed matter and materials physics 90, 155124 (2014). http://doi.org/10.1103/PhysRevB.90.155124
Abstract: Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 30
DOI: 10.1103/PhysRevB.90.155124
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“Landau levels in asymmetric graphene trilayer”. Sena SHR, Pereira JM, Peeters FM, Farias GA, Physical review : B : condensed matter and materials physics 84, 205448 (2011). http://doi.org/10.1103/PhysRevB.84.205448
Abstract: The electronic spectrum of three coupled graphene layers (graphene trilayers) is investigated in the presence of an external magnetic field. We obtain analytical expressions for the Landau level spectrum for both the ABA and ABC type of stacking, which exhibit very different dependence on the magnetic field. We show that layer asymmetry and an external gate voltage can strongly influence the properties of the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 30
DOI: 10.1103/PhysRevB.84.205448
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“Aharonov-Bohm oscillations in a mesoscopic ring with asymmetric arm-dependent injection”. Vasilopoulos P, Kálmán O, Peeters FM, Benedict MG, Physical review : B : condensed matter and materials physics 75, 035304 (2007). http://doi.org/10.1103/PhysRevB.75.035304
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.75.035304
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“Antiferromagnetism in hexagonal graphene structures : rings versus dots”. Grujić, M, Tadić, M, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085434 (2013). http://doi.org/10.1103/PhysRevB.87.085434
Abstract: Themean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that both types of structures can have a larger antiferromagnetic interaction as compared with hexagonal dots. This difference could be partially ascribed to the larger number of zigzag edges per unit area in rings than in dots. Furthermore, edge states localized on the inner ring edge are found to hybridize differently than the edge states of dots, which results in important differences in the magnetism of graphene rings and dots. The largest staggered magnetization is found when the outer edge has a zigzag shape. However, narrow rings with armchair outer edge are found to have larger staggered magnetization than zigzag hexagons. The edge defects are shown to have the least effect on magnetization when the outer ring edge is armchair shaped. DOI: 10.1103/PhysRevB.87.085434
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.87.085434
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“Crystal structure, phase transition, and magnetic ordering in perovskitelike Pb2-xBaxFe2O5 solid solutions”. Nikolaev IV, d' Hondt H, Abakumov AM, Hadermann J, Balagurov AM, Bobrikov IA, Sheptyakov DV, Pomjakushin VY, Pokholok KV, Filimonov DS, Van Tendeloo G, Antipov EV, Physical review : B : condensed matter and materials physics 78, 024426 (2008). http://doi.org/10.1103/PhysRevB.78.024426
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.78.024426
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“Electron-electron interactions in bilayer graphene quantum dots”. Zarenia M, Partoens B, Chakraborty T, Peeters FM, Physical review : B : condensed matter and materials physics 88, 245432 (2013). http://doi.org/10.1103/PhysRevB.88.245432
Abstract: A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as a function of a magnetic field. For example, in contrast to semiconductor QDs, we find a valley transition rather than only the usual singlet-triplet transition in the ground state of the interacting system. The origin of these features can be traced to the valley degree of freedom in bilayer graphene. These transitions have important consequences for cyclotron resonance experiments.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.88.245432
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“Electron scattering on circular symmetric magnetic profiles in a two-dimensional electron gas”. Reijniers J, Peeters FM, Matulis A, Physical review : B : condensed matter and materials physics 64, 245314 (2001). http://doi.org/10.1103/PhysRevB.64.245314
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.64.245314
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“Electron spin and charge switching in a coupled quantum-dot.quantum ring system”. Szafran B, Peeters FM, Bednarek S, Physical review : B : condensed matter and materials physics 70, 12310 (2004). http://doi.org/10.1103/PhysRevB.70.125310
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.70.125310
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“Giant drop in the Bardeen-Cooper-Schrieffer coherence length induced by quantum size effects in superconducting nanowires”. Shanenko AA, Croitoru MD, Vagov A, Peeters FM, Physical review : B : condensed matter and materials physics 82, 104524 (2010). http://doi.org/10.1103/PhysRevB.82.104524
Abstract: The BCS coherence length in low-dimensional superconductors is dramatically modified by quantum-size effects. In particular, for nanowires made of conventional superconducting materials, we show that the longitudinal zero-temperature coherence length exhibits width-dependent drops by 23 orders of magnitude each time when the bottom of one of single-electron subbands formed due to the transverse quantization of electron motion is situated in a close vicinity to the Fermi level. This phenomenon has strong similarities to the well-known BCS-BEC (Bose-Einstein condensation) crossover in ultracold fermionic condensates but with an important exception: it is driven by the transverse quantization of the electron motion rather than by the externally controlled strength of the fermion-fermion interaction.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.82.104524
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“Portlandite crystal : bulk, bilayer, and monolayer structures”. Aierken Y, Sahin H, Iyikanat F, Horzum S, Suslu A, Chen B, Senger RT, Tongay S, Peeters FM, Physical review : B : condensed matter and materials physics 91, 245413 (2015). http://doi.org/10.1103/PhysRevB.91.245413
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.91.245413
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“Possible (bi) polaron effects in the high-tc superconductors”. Peeters FM, Devreese JT, Verbist G, Physica scripta
T2 –, 11TH General Conf. Of the Condensed Matter Division of the European Physical Society, April 08-11, 1991, Exeter, England T39, 66 (1991). http://doi.org/10.1088/0031-8949/1991/T39/007
Abstract: In the present paper, the theory of the large bipolaron is reviewed and the possibility of bipolaron formation in the high-T(c) superconductors is indicated. Operator and path-integral formulations of the large bipolaron problem are compared. In the strong-coupling limit, the effect of non-optimal upper-bounds to the single-polaron groundstate energy is emphasized. The fact that the interaction with multiple phonon branches enhances the electron-phonon interaction and might result in a larger stability region for bipolaron formation is indicated. Experimental values for the static and high-frequency dielectric constants are used to discuss the relevance of bipolaron formation as a pair-forming mechanism in the high-T(c) superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 1.126
Times cited: 29
DOI: 10.1088/0031-8949/1991/T39/007
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“Resonant harmonic generation and collective spin rotations in electrically driven quantum dots”. Nowak MP, Szafran B, Peeters FM, Physical review : B : condensed matter and materials physics 86, 125428 (2012). http://doi.org/10.1103/PhysRevB.86.125428
Abstract: Spin rotations induced by an ac electric field in a two-electron double quantum dot are studied by an exact numerical solution of the time-dependent Schrodinger equation in the context of recent electric-dipole spin resonance experiments on gated nanowires. We demonstrate that the splitting of the main resonance line by the spin exchange coupling is accompanied by the appearance of fractional resonances and that both these effects are triggered by interdot tunnel coupling. We find that the ac-driven system generates residual but distinct harmonics of the driving frequency, which are amplified when tuned to the main transition frequency. The mechanism is universal for electron systems in electrically driven potentials and works also in the absence of electron-electron interaction or spin-orbit coupling.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.86.125428
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“Signatures of lateral coupling of double quantum dots in the exciton photoluminescence spectrum”. Szafran B, Peeters FM, Physical review : B : condensed matter and materials physics 76, 195442 (2007). http://doi.org/10.1103/PhysRevB.76.195442
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.76.195442
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“Stationary-phase slip state in quasi-one-dimensional rings”. Vodolazov DY, Baelus BJ, Peeters FM, Physical review : B : condensed matter and materials physics 66, 054531 (2002). http://doi.org/10.1103/PhysRevB.66.054531
Abstract: The nonuniform superconducting state in a ring in which the order parameter vanishing at one point is studied. This state is characterized by a jump of the phase by pi at the point where the order parameter becomes zero. In uniform rings such a state is a saddle-point state and consequently unstable. However, for nonuniform rings with, e.g., variations of geometrical or physical parameters or with attached wires this state can be stabilized and may be realized experimentally.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.66.054531
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“Thermomechanical properties of graphene : valence force field model approach”. Lajevardipour A, Neek-Amal M, Peeters FM, Journal of physics : condensed matter 24, 175303 (2012). http://doi.org/10.1088/0953-8984/24/17/175303
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 29
DOI: 10.1088/0953-8984/24/17/175303
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