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“Electrical and thermal transport of composite fermions”. Karavolas VC, Triberis GP, Peeters FM, Physical review : B : condensed matter and materials physics 56, 15289 (1997). http://doi.org/10.1103/PhysRevB.56.15289
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 11
DOI: 10.1103/PhysRevB.56.15289
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“Remote Wigner polaron in a magnetic field”. Kato H, Peeters FM, Physical review : B : condensed matter and materials physics 59, 14342 (1999). http://doi.org/10.1103/PhysRevB.59.14342
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PhysRevB.59.14342
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“'Natural' and 'man-made' platelets in type-la diamonds”. Kiflawi I, Bruley J, Luyten W, Van Tendeloo G, Philosophical magazine: B: physics of condensed matter: electronic, optical and magnetic properties 78, 299 (1998). http://doi.org/10.1080/13642819808205733
Abstract: 'Natural' platelets are planar defects in {001} planes found in natural type-IaA/B diamonds. 'Man-made' platelets are platelets formed in the laboratory by annealing type-IaA diamonds at temperatures over 2500 degrees C. Careful study shows that the infrared (IR) spectra of the 'man-made' platelets are different from the IR spectra of 'natural' platelets. High-temperature (T greater than or equal to 2000 degrees C) annealing of platelets containing type-IaA/B diamonds modifies the IR absorption spectrum owing to the 'natural' platelets and makes it similar to the IR spectrum of the 'man-made' platelets. It is suggested that such high-temperature annealing changes the structure of the 'natural' platelets. The changes are too subtle to be detected by electron microscopy techniques. Topographic electron-energy-loss spectroscopy shows that platelets contain nitrogen at an average density of 0.7 atoms per a(0)(2); however, high-temperature annealing does not seem to affect the concentration of the nitrogen in the platelets.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 13
DOI: 10.1080/13642819808205733
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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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“Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling”. Kishore VVR, Čukarić, N, Partoens B, Tadić, M, Peeters FM, Journal of physics : condensed matter 24, 135302 (2012). http://doi.org/10.1088/0953-8984/24/13/135302
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 13
DOI: 10.1088/0953-8984/24/13/135302
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“Electronic structure and optical absorption of GaAs/AlxGa1-xAs and AlxGa1-xAs/GaAs core-shell nanowires”. Kishore VVR, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 82, 235425 (2010). http://doi.org/10.1103/PhysRevB.82.235425
Abstract: The electronic structure of GaAs/AlxGa1−xAs and AlxGa1−xAs/GaAs core-shell nanowires grown in the [001] direction is studied. The k⋅p method with the 6×6 Kohn-Lüttinger Hamiltonian, taking into account the split-off band is used. The variation in the energy level dispersion, the spinor contribution to the ground state and the optical interband absorption are studied. For some range of parameters the top of the valence band exhibits a camelback structure which results in an extra peak in the optical absorption.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 23
DOI: 10.1103/PhysRevB.82.235425
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“Electronic structure of InAs/GaSb core-shell nanowires”. Kishore VVR, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 86, 165439 (2012). http://doi.org/10.1103/PhysRevB.86.165439
Abstract: The electronic and optical properties of InAs/GaSb core-shell nanowires are investigated within the effective mass k . p approach. These systems have a broken band gap, which results in spatially separated confinement of electrons and holes. We investigated these structures for different sizes of the InAs and GaSb core and shell radius. We found that for certain configurations, the conduction band states penetrate into the valence band states resulting in a negative band gap (E-g < 0), which leads to a conduction band ground state that lies below the valence band ground state at the Gamma point. For certain core-shell wires, only one conduction band state penetrates into the valence band and in this case, a minigap Delta opens up away from the Gamma point and as a consequence the electronic properties of the nanowire now depend on both E-g and Delta values.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 26
DOI: 10.1103/PhysRevB.86.165439
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“Finite-temperature Wigner solid and other phases of ripplonic polarons on a helium film”. Klimin SN, Tempère J, Misko VR, Wouters M, European physical journal : B : condensed matter and complex systems 89, 172 (2016). http://doi.org/10.1140/EPJB/E2016-70149-8
Abstract: Electrons on liquid helium can form different phases depending on density, and temperature. Also the electron-ripplon coupling strength influences the phase diagram, through the formation of so-called “ripplonic polarons”, that change how electrons are localized, and that shifts the transition between the Wigner solid and the liquid phase. We use an all-coupling, finite-temperature variational method to study the formation of a ripplopolaron Wigner solid on a liquid helium film for different regimes of the electron-ripplon coupling strength. In addition to the three known phases of the ripplopolaron system (electron Wigner solid, polaron Wigner solid, and electron fluid), we define and identify a fourth distinct phase, the ripplopolaron liquid. We analyse the transitions between these four phases and calculate the corresponding phase diagrams. This reveals a reentrant melting of the electron solid as a function of temperature. The calculated regions of existence of the Wigner solid are in agreement with recent experimental data.
Keywords: A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Impact Factor: 1.461
Times cited: 1
DOI: 10.1140/EPJB/E2016-70149-8
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“First-principles discovery of stable two-dimensional materials with high-level piezoelectric response”. Kocabas T, Cakir D, Sevik C, Journal Of Physics-Condensed Matter 33, 115705 (2021). http://doi.org/10.1088/1361-648X/ABD3DA
Abstract: The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABD3DA
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“Electron mobility in Si delta doped GaAs”. Koenraad PM, van de Stadt AFW, Hai GQ, Shi JM, Vansant P, Peeters FM, Devreese JT, Perenboom JAAJ, Wolter JH, Physica: B : condensed matter 211, 462 (1995). http://doi.org/10.1016/0921-4526(94)01094-H
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 1.319
Times cited: 9
DOI: 10.1016/0921-4526(94)01094-H
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“Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide”. Kolen'ko YV, Kovnir KA, Gavrilov AI, Garshev AV, Frantti J, Lebedev OI, Churagulov BR, Van Tendeloo G, Yoshimura M, The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical 110, 4030 (2006). http://doi.org/10.1021/jp055687u
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.177
Times cited: 234
DOI: 10.1021/jp055687u
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“Soft vortex matter in a type-I/type-II superconducting bilayer”. Komendová, L, Milošević, MV, Peeters FM, Physical review : B : condensed matter and materials physics 88, 094515 (2013). http://doi.org/10.1103/PhysRevB.88.094515
Abstract: Magnetic flux patterns are known to strongly differ in the intermediate state of type-I and type-II superconductors. Using a type-I/type-II bilayer we demonstrate hybridization of these flux phases into a plethora of unique new ones. Owing to a complicated multibody interaction between individual fluxoids, many different intriguing patterns are possible under applied magnetic field, such as few-vortex clusters, vortex chains, mazes, or labyrinthal structures resembling the phenomena readily encountered in soft-matter physics. However, in our system the patterns are tunable by sample parameters, magnetic field, current, and temperature, which reveals transitions from short-range clustering to long-range ordered phases such as parallel chains, gels, glasses, and crystalline vortex lattices, or phases where lamellar type-I flux domains in one layer serve as a bedding potential for type-II vortices in the other, configurations clearly beyond the soft-matter analogy.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 27
DOI: 10.1103/PhysRevB.88.094515
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“Different length scales for order parameters in two-gap superconductors : extended Ginzburg-Landau theory”. Komendová, L, Milošević, MV, Shanenko AA, Peeters FM, Physical review : B : condensed matter and materials physics 84, 064522 (2011). http://doi.org/10.1103/PhysRevB.84.064522
Abstract: Using the Ginzburg-Landau theory extended to the next-to-leading order, we determine numerically the healing lengths of the two order parameters at the two-gap superconductor/normal metal interface. We demonstrate on several examples that those can be different even in the strict domain of applicability of the Ginzburg-Landau theory. This justifies the use of this theory to describe relevant physics of two-gap superconductors, distinguishing them from their single-gap counterparts. The calculational degree of complexity increases only slightly with respect to the conventional Ginzburg-Landau expansion, thus the extended Ginzburg-Landau model remains numerically far less demanding compared to the full microscopic approaches.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 56
DOI: 10.1103/PhysRevB.84.064522
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“Graphene-based heterostructures with moire superlattice that preserve the Dirac cone: a first-principles study”. Kong X, Li L, Peeters FM, Journal of physics : condensed matter 31, 255302 (2019). http://doi.org/10.1088/1361-648X/AB132F
Abstract: In van der Waals heterostructures consisting of graphene and a substrate, lattice mismatch often leads to a moire pattern with a huge supercell, preventing its treatment within first- principles calculations. Previous theoretical works considered mostly simple stacking models such as AB, AA with straining the lattice of graphene to match that of the substrate. Here, we propose a moire superlattice build from graphene and porous graphene or graphyne like monolayers, having a lower interlayer binding energy, needing little strain in order to match the lattices. In contrast to the results from the simple stacking models, the present ab initio calculations for the moire superlattices show different properties in lattice structure, energy, and band structures. For example, the Dirac cone at the K point is preserved and a linear energy dispersion near the Fermi level is obtained.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 5
DOI: 10.1088/1361-648X/AB132F
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“Carbon clusters: from ring structures to nanographene”. Kosimov DP, Dzhurakhalov AA, Peeters FM, Physical review : B : condensed matter and materials physics 81, 195414 (2010). http://doi.org/10.1103/PhysRevB.81.195414
Abstract: The lowest-energy configurations of Cn(n≤55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.836
Times cited: 55
DOI: 10.1103/PhysRevB.81.195414
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“Magnetotunneling of holes through single and double barriers using a multiband treatment”. Krstajić, P, Peeters FM, Physical review : B : condensed matter and materials physics 71, 115321 (2005). http://doi.org/10.1103/PhysRevB.71.115321
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 5
DOI: 10.1103/PhysRevB.71.115321
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“Spin-dependent tunneling in diluted magnetic semiconductor trilayer structures”. Krstajic P, Peeters FM, Physical review : B : condensed matter and materials physics 72, 125350 (2005). http://doi.org/10.1103/PhysRevB.72.125350
Abstract: Tunneling of holes through a trilayer structure made of two diluted magnetic semiconductors, (Ga,Mn)As, separated by a thin layer of nonmagnetic AlAs is investigated. The problem is treated within the 6x6 Luttinger-Kohn model for valence bands with the split-off band included. The influence of the spin-orbit coupling is pronounced as the spin-splitting Delta(ex) is comparable with the split-off Delta(SO) splitting. It is assumed that direct tunneling is the dominant mechanism due to the high quality of the tunnel junctions. Our theoretical results predict the correct order of magnitude for the tunneling magnetoresistance ratio, but various other effects, such as scattering on impurities and defects, should be included in order to realize a quantitative agreement with experiment.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 8
DOI: 10.1103/PhysRevB.72.125350
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“Spin-torque effects in metallic magnetic multilayers in the ballistic regime”. Krstajić, PM, Keller M, Peeters FM, Physical review : B : condensed matter and materials physics 77, 174428 (2008). http://doi.org/10.1103/PhysRevB.77.174428
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 2
DOI: 10.1103/PhysRevB.77.174428
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“Energy-momentum dispersion relation of plasmarons in graphene”. Krstajić, PM, Peeters FM, Physical review : B : condensed matter and materials physics 85, 205454 (2012). http://doi.org/10.1103/PhysRevB.85.205454
Abstract: The many-body correction to the band structure of a quasi-free-standing graphene layer is obtained within the Overhauser approach, where the electron-plasmon interaction is described as a field theoretical problem. We find that the Dirac-like spectrum is shifted by Delta E(k = 0), which is on the order of 50-150 meV, depending on the electron concentration n(e), and is in semiquantitative agreement with experimental data. The value of the Fermi velocity is renormalized by several percents and decreases with increasing electron concentration as found experimentally.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 11
DOI: 10.1103/PhysRevB.85.205454
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“Remote electron plasmon polaron in graphene”. Krstajić, PM, Peeters FM, Physical review : B : condensed matter and materials physics 85, 085436 (2012). http://doi.org/10.1103/PhysRevB.85.085436
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 4
DOI: 10.1103/PhysRevB.85.085436
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“Double-exchange mechanisms for Mn-doped III-V ferromagnetic semiconductors”. Krstajić, PM, Peeters FM, Ivanov VA, Fleurov V, Kikoin K, Physical review : B : condensed matter and materials physics 70, 195215 (2004). http://doi.org/10.1103/PhysRevB.70.195215
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 115
DOI: 10.1103/PhysRevB.70.195215
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“Plasmons and their interaction with electrons in trilayer graphene”. Krstajić, PM, Van Duppen B, Peeters FM, Physical review : B : condensed matter and materials physics 88, 195423 (2013). http://doi.org/10.1103/PhysRevB.88.195423
Abstract: The interaction between electrons and plasmons in trilayer graphene is investigated within the Overhauser approach resulting in the “plasmaron” quasiparticle. This interaction is cast into a field theoretical problem, and its effect on the energy spectrum is calculated using improved Wigner-Brillouin perturbation theory. The plasmaron spectrum is shifted with respect to the bare electron spectrum by ΔE(k)∼150−200meV for ABC stacked trilayer graphene and for ABA trilayer graphene by ΔE(k)∼30−150 meV[ ΔE(k) ∼1 −5meV] for the hyperbolic (linear) part of the spectrum. The shift in general increases with the electron concentration and electron momentum. The dispersion of plasmarons is more pronounced in ABC stacked than in ABA stacked trilayer graphene, because of the different energy band structure and their different plasmon dispersion.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 10
DOI: 10.1103/PhysRevB.88.195423
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“Energy-momentum dispersion relation of plasmarons in bilayer graphene”. Krstajie PM, Peeters FM, Physical review : B : condensed matter and materials physics 88, 165420 (2013). http://doi.org/10.1103/PhysRevB.88.165420
Abstract: The relation between the energy and momentum of plasmarons in bilayer graphene is investigated within the Overhauser approach, where the electron-plasmon interaction is described as a field theoretical problem. We find that the Dirac-like spectrum is shifted by Delta E(k) similar to 100 divided by 150 meV depending on the electron concentration n(e) and electron momentum. The shift increases with electron concentration as the energy of plasmons becomes larger. The dispersion of plasmarons is more pronounced than in the case of single layer graphene, which is explained by the fact that the energy dispersion of electrons is quadratic and not linear. We expect that these predictions can be verified using angle-resolved photoemission spectroscopy (ARPES).
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PhysRevB.88.165420
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“Real-space multiple scattering method for angle-resolved photoemission and valence-band photoelectron diffraction and its application to Cu(111)”. Krüger P, da Pieve F, Osterwalder J, Physical review : B : condensed matter and materials physics 83, 115437 (2011). http://doi.org/10.1103/PhysRevB.83.115437
Abstract: A computational method is presented for angle-resolved photoemission spectra (ARPES) and photoelectron diffraction (PED) in the ultraviolet regime. The one-step model is employed and both initial valence and final continuum states are calculated using the finite-cluster, real-space multiple scattering method. Thereby the approach is versatile and provides a natural link to core-level PED. The method is applied to the Cu(111) valence band and good agreement with experiment is found for both ARPES spectra and PED patterns. When the PED patterns are integrated over a filled band of a single-orbital symmetry, such as Cu-3d, we show, both numerically and analytically, that the exact theory with delocalized initial states can be replaced by the much simpler, core-level-type theory where the initial states are taken as localized.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PhysRevB.83.115437
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“Enhanced transmission versus localization of a light pulse by a subwavelength metal slit”. Kukhlevsky SV, Mechler M, Csapo L, Janssens K, Samek O, Physical review : B : condensed matter and materials physics 70, 195428 (2004). http://doi.org/10.1103/PHYSREVB.70.195428
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PHYSREVB.70.195428
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“Resonant backward scattering of light by a subwavelength metallic slit with two open sides”. Kukhlevsky SV, Mechler M, Csapó, L, Janssens K, Samek O, Physical review : B : condensed matter and materials physics 72, 165421 (2005). http://doi.org/10.1103/PHYSREVB.72.165421
Abstract: The backward scattering of TM-polarized light by a two-side-open subwavelength slit in a metal film is analyzed. We show that the reflection coefficient versus wavelength possesses a Fabry-Perot-like dependence that is similar to the anomalous behavior of transmission reported in the study [Y. Takakura, Phys. Rev. Lett. 86, 5601 (2001)]. The open slit totally reflects the light at the near-to-resonance wavelengths. In addition, we show that the interference of incident and resonantly backward-scattered light produces in the near-field diffraction zone a spatially localized wave whose intensity is 10103 times greater than the incident wave, but one order of magnitude smaller than the intracavity intensity. The amplitude and phase of the resonant wave at the slit entrance and exit are different from that of a Fabry-Perot cavity.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PHYSREVB.72.165421
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“Optical Aharonov-Bohm effect in stacked type-II quantum dots”. Kuskovsky IL, MacDonald W, Govorov AO, Mourokh L, Wei X, Tamargo MC, Tadić, M, Peeters FM, Physical review : B : condensed matter and materials physics 76, 035342 (2007). http://doi.org/10.1103/PhysRevB.76.035342
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 63
DOI: 10.1103/PhysRevB.76.035342
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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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“Crystal field and molecular structure of solid C60”. Lamoen D, Michel KH, Zeitschrift für Physik : B : condensed matter 92, 323 (1993). http://doi.org/10.1007/BF01308749
Abstract: The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 25
DOI: 10.1007/BF01308749
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“Microscopic theory of thermoelastic phenomena and pressure dependence in solid C60”. Lamoen D, Michel KH, Physical review : B : condensed matter and materials physics 48, 807 (1993). http://doi.org/10.1103/PhysRevB.48.807
Abstract: A microscopic theory for the coupling of molecular orientations with acoustic lattice displacements is proposed. The relevant interaction is quadratic in the orientational-order-parameter variables and linear in longitudinal strains. The coupling is evaluated for a complex molecular structure. The intermolecular potential is obtained from interaction centers placed at nuclei and at the centers of interatomic bonds. The free energy is derived and the experimental consequences of the theory are studied. The Clausius-Clapeyron equation for orientational melting is obtained. The theory explains the decrease of the lattice constant at the first-order phase transition and the increase of the transition temperature with applied pressure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 32
DOI: 10.1103/PhysRevB.48.807
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