“Stabilized silicene within bilayer graphene : a proposal based on molecular dynamics and density-functional tight-binding calculations”. Berdiyorov GR, Neek-Amal M, Peeters FM, van Duin ACT, Physical review : B : condensed matter and materials physics 89, 024107 (2014). http://doi.org/10.1103/PhysRevB.89.024107
Abstract: Freestanding silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicenelike structures have been only realized on different substrates which turned out to exhibit versatile crystallographic structures that are very different from the theoretically predicted buckled phase of freestanding silicene. This calls for a different approach where silicene is stabilized using very weakly interacting surfaces. We propose here a route by using graphene bilayer as a scaffold. The confinement between the flat graphene layers results in a planar clustering of Si atoms with small buckling, which is energetically unfavorable in vacuum. Buckled hexagonal arrangement of Si atoms similar to freestanding silicene is observed for large clusters, which, in contrast to Si atoms on metallic surfaces, is only very weakly van der Waals coupled to the graphene layers. These clusters are found to be stable well above room temperature. Our findings, which are supported by density-functional tight-binding calculations, show that intercalating bilayer graphene with Si is a favorable route to realize silicene.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 43
DOI: 10.1103/PhysRevB.89.024107
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“Topological confinement in trilayer graphene”. de Sena SHR, Pereira JM, Peeters FM, Farias GA, Physical review : B : condensed matter and materials physics 89, 035420 (2014). http://doi.org/10.1103/PhysRevB.89.035420
Abstract: We calculate the spectrum of states that are localized at the interface between two regions of opposite bias in trilayer graphene (TLG). These potential profiles, also known as potential kinks, have been predicted to support two different branches of localized states for the case of bilayer graphene, and show similarities to the surface states of topological insulators. On the other hand, we found that ABC stacked TLG exhibits three different unidimensional branches of states in each valley that are confined to the kink interface. They have the property E(k(y)) = -E(-k(y)) when belonging to the same valley and E-K(k(y)) = -E-K' (-k(y)). A kink-antikink potential profile opens a gap in the spectrum of these one-dimensional states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 4
DOI: 10.1103/PhysRevB.89.035420
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“Global and local superconductivity in boron-doped granular diamond”. Zhang G, Turner S, Ekimov EA, Vanacken J, Timmermans M, Samuely T, Sidorov VA, Stishov SM, Lu Y, Deloof B, Goderis B, Van Tendeloo G, Van de Vondel J, Moshchalkov VV;, Advanced materials 26, 2034 (2014). http://doi.org/10.1002/adma.201304667
Abstract: Strong granularity-correlated and intragrain modulations of the superconducting order parameter are demonstrated in heavily boron-doped diamond situated not yet in the vicinity of the metal-insulator transition. These modulations at the superconducting state (SC) and at the global normal state (NS) above the resistive superconducting transition, reveal that local Cooper pairing sets in prior to the global phase coherence.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 19.791
Times cited: 34
DOI: 10.1002/adma.201304667
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“D- states in GaAs/AlxGa1-xAs superlattices in a magnetic field”. Shi JM, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 51, 7714 (1995). http://doi.org/10.1103/PhysRevB.51.7714
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 76
DOI: 10.1103/PhysRevB.51.7714
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“Asymptotic expansions in the path integral approach to the bipolaron problem”. Smondyrev MA, Devreese JT, Peeters FM, Physical review : B : condensed matter and materials physics 51, 15008 (1995). http://doi.org/10.1103/PhysRevB.51.15008
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 32
DOI: 10.1103/PhysRevB.51.15008
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“The role of nanocluster aggregation, coalescence, and recrystallization in the electrochemical deposition of platinum nanostructures”. Ustarroz J, Altantzis T, Hammons JA, Hubin A, Bals S, Terryn H, Chemistry of materials 26, 2396 (2014). http://doi.org/10.1021/cm403178b
Abstract: By using an optimized characterization approach that combines aberration-corrected transmission electron microscopy, electron tomography, and in situ ultrasmall angle X-ray scattering (USAXS), we show that the early stages of Pt electrochemical growth on carbon substrates may be affected by the aggregation, self-alignment, and partial coalescence of nanoclusters of d ≈ 2 nm. The morphology of the resulting nanostructures depends on the degree of coalescence and recrystallization of nanocluster aggregates, which in turn depends on the electrodeposition potential. At low overpotentials, a self-limiting growth mechanism may block the epitaxial growth of primary nanoclusters and results in loose dendritic aggregates. At more negative potentials, the extent of nanocluster coalescence and recrystallization is larger and further growth by atomic incorporation may be allowed. On one hand, this suggests a revision of the VolmerWeber island growth mechanism. Whereas this theory has traditionally assumed direct attachment as the only growth mechanism, it is suggested that nanocluster self-limiting growth, aggregation, and coalescence should also be taken into account during the early stages of nanoscale electrodeposition. On the other hand, depending on the deposition potential, ultrahigh porosities can be achieved, turning electrodeposition in an ideal process for highly active electrocatalyst production without the need of using high surface area carbon supports.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 55
DOI: 10.1021/cm403178b
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“Nonlinear Schrödinger equation on a circle”. Smondyrev MA, Vansant P, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 52, 11231 (1995). http://doi.org/10.1103/PhysRevB.52.11231
Abstract: The nonlinear Schrodinger equation is solved on an infinitesimal thin ring or circle. We obtained the exact real wave functions with their corresponding energies for the ground state and the excited states. Critical values of the circle perimeter are found at which the ground state changes its structure and additional higher excited states appear. Also, the complex wave functions that correspond to energy levels with finite angular momentum are studied.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 5
DOI: 10.1103/PhysRevB.52.11231
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“Magnetopolaron effect on the donor transition energies in ZnSe”. Shi JM, Peeters FM, Devreese JT, Imanaka Y, Miura N, Physical review : B : condensed matter and materials physics 52, 17205 (1995). http://doi.org/10.1103/PhysRevB.52.17205
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 7
DOI: 10.1103/PhysRevB.52.17205
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“Relaxor ferroelectricity and magnetoelectric coupling in ZnOCo nanocomposite thin films : beyond multiferroic composites”. Li DY, Zeng YJ, Batuk D, Pereira LMC, Ye ZZ, Fleischmann C, Menghini M, Nikitenko S, Hadermann J, Temst K, Vantomme A, Van Bael MJ, Locquet JP, Van Haesendonck C;, ACS applied materials and interfaces 6, 4737 (2014). http://doi.org/10.1021/am4053877
Abstract: ZnOCo nanocomposite thin films are synthesized by combination of pulsed laser deposition of ZnO and Co ion implantation. Both superparamagnetism and relaxor ferroelectricity as well as magnetoelectric coupling in the nanocomposites have been demonstrated. The unexpected relaxor ferroelectricity is believed to be the result of the local lattice distortion induced by the incorporation of the Co nanoparticles. Magnetoelectric coupling can be attributed to the interaction between the electric dipole moments and the magnetic moments, which are both induced by the incorporation of Co. The introduced ZnOCo nanocomposite thin films are different from conventional strain-mediated multiferroic composites.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 7.504
Times cited: 21
DOI: 10.1021/am4053877
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“Correlation between the nanocrystalline Sm(Fe,Mo)12 and its out of equilibrium phase Sm(Fe,Mo)10”. Khazzan S, Bessais L, Van Tendeloo G, Mliki N, Journal of magnetism and magnetic materials 363, 125 (2014). http://doi.org/10.1016/j.jmmm.2014.03.030
Abstract: Nanostructured Sm-Fe-Mo semi-hard magnetic material exhibiting enhanced magnetic properties can be produced by ball milling followed by recrystallization. Milled samples were annealed for 30 min in a vacuum at different temperatures (T-A) between 700 and 1190 degrees C. The effects of heat treatment and Mo content on structural and magnetic property changes have been investigated by means of X-ray diffraction using the Rietvekl method, transmission electron microscopy and magnetic measurements. For samples annealed at T-A > 900 degrees C the tetragonal ThMn12-type structure is identified, while for 700 < T-A < 900 degrees C a new out of equilibrium P6/mmm type structure was found as the major phase. This novel nanocrystalline phase has never been synthesized before. The correspondent stoichiometry is determined on the basis of the vacancy model. The Rietveld analysis gives a stoichiometry ratio equal to 1:10, for the out of equilibrium hexagonal phase, which is described with three crystallographic transition metal sites: 3g is fully occupied, 61 occupation is limited to hexagons surrounding the Fe dumbbell pairs 2e. We have performed a magnetic and structural study of nanocrystalline metastable P6/mrnm Sm(Fe1-xMo)(10), correlated with structural transformation towards its equilibrium derivative 14/mrnm Sm(Fe1-xMo)(12). A maximum of the coercive field H-C (H-C > 5 kOe) has been observed for the new hexagonal P6/rnmm phase suggesting that nanocrystalline Sm(Fe,Mo)(10), is a semi hard material, and is potential candidate for magnetic recording. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.63
Times cited: 6
DOI: 10.1016/j.jmmm.2014.03.030
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“Electron energy and temperature relaxation in graphene on a piezoelectric substrate”. Zhang SH, Xu W, Peeters FM, Badalyan SM, Physical review : B : condensed matter and materials physics 89, 195409 (2014). http://doi.org/10.1103/PhysRevB.89.195409
Abstract: We study the energy and temperature relaxation of electrons in graphene on a piezoelectric substrate. Scattering from the combined potential of extrinsic piezoelectric surface acoustical (PA) phonons of the substrate and intrinsic deformation acoustical phonons of graphene is considered for a (non) degenerate gas of Dirac fermions. It is shown that in the regime of low energies or temperatures the PA phonons dominate the relaxation and change qualitatively its character. This prediction is relevant for quantum metrology and electronic applications using graphene devices and suggests an experimental setup for probing electron-phonon coupling in graphene.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.89.195409
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“Peculiarities of the orbital effect in the Fulde-Ferrell-Larkin-Ovchinnikov state in quasi-one-dimensional superconductors”. Croitoru MD, Buzdin AI, Physical review : B : condensed matter and materials physics 89, 224506 (2014). http://doi.org/10.1103/PhysRevB.89.224506
Abstract: Using the quasiclassical formalism, we determine the low-temperature phase diagram of a quasi-one-dimensional superconductor, taking into account the interchain Josephson coupling and the paramagnetic spin splitting. We show that the anisotropy of the onset of superconductivity changes in the FFLO state as compared with the conventional superconducting phase. It can result in anomalous peaks in the field-direction dependence of the upper critical field when the magnetic field length equals to the FFLO period. This regime is characterized by the lock-in effect of the FFLO modulation wave vector, which is governed by the magnetic length. Furthermore, in the FFLO phase, the anisotropy of the upper critical field is inverted at T-1(**) = 0.5T(c0), where the orbital anisotropy disappears. We suggest that an experimental study of the anisotropy of the upper critical field can provide very reach information about the parameters of the FFLO phase in quasi-1D samples.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
DOI: 10.1103/PhysRevB.89.224506
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“Dependence of the electronic and transport properties of metal-MoSe2 interfaces on contact structures”. Çakir D, Peeters FM, Physical review : B : condensed matter and materials physics 89, 245403 (2014). http://doi.org/10.1103/PhysRevB.89.245403
Abstract: Transition metal dichalcogenides (TMDs) are considered as promising candidates for next generation of electronic and optoelectronic devices. To make use of these materials, for instance in field effect transistor applications, it is mandatory to know the detailed properties of contacts of such TMDs with metal electrodes. Here, we investigate the role of the contact structure on the electronic and transport properties of metal-MoSe2 interfaces. Two different contact types, namely face and edge contacts, are studied. We consider both low (Sc) and high (Au) work function metals in order to thoroughly elucidate the role of the metal work function and the type of metal. First principles plane wave calculations and transport calculations based on nonequilibrium Green's function formalism reveal that the contact type has a large impact on the electronic and transport properties of metal-MoSe2 interfaces. For the Sc electrode, the Schottky barrier heights are around 0.25 eV for face contact and bigger than 0.6 eV for edge contact. For the Au case, we calculate very similar barrier heights for both contact types with an average value of 0.5 eV. Furthermore, while the face contact is found to be highly advantageous as compared to the edge contact for the Sc electrode, the latter contact becomes a better choice for the Au electrode. Our findings provide guidelines for the fabrication of TMD-based devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 39
DOI: 10.1103/PhysRevB.89.245403
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“Plasmon and coupled plasmon-phonon modes in graphene in the presence of a driving electric field”. Zhao CX, Xu W, Dong HM, Peeters FM, Physical review : B : condensed matter and materials physics 89, 195447 (2014). http://doi.org/10.1103/PhysRevB.89.195447
Abstract: We present a theoretical study of the plasmon and coupled plasmon-phonon modes induced by intraband electron-electron interaction in graphene in the presence of driving dc electric field. We find that the electric field dependence of these collective excitation modes in graphene differs significantly from that in a conventional two-dimensional electron gas with a parabolic energy spectrum. This is due mainly to the fact that graphene has a linear energy spectrum and the Fermi velocity of electrons in graphene is much larger than the drift velocity of electrons. The obtained results demonstrate that the plasmon and coupled plasmon-phonon modes in graphene can be tuned by applying not only the gate voltage but also the source-to-drain field. The manipulation of plasmon and coupled plasmon-phonon modes by source-to-drain voltage can let graphene be more conveniently applied as an advanced plasmonic material.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 9
DOI: 10.1103/PhysRevB.89.195447
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“Influence of the structure on the properties of NaxEuy(MoO4)z red phosphors”. Morozov VA, Lazoryak BI, Shmurak SZ, Kiselev AP, Lebedev OI, Gauquelin N, Verbeeck J, Hadermann J, Van Tendeloo G, Chemistry of materials 26, 3238 (2014). http://doi.org/10.1021/cm500966g
Abstract: Scheelite related compounds (A',A '')(n)[(B',B '')O-4](m) with B', B '' = W and/or Mo are promising new materials for red phosphors in pc-WLEDs (phosphor-converted white-light-emitting-diode) and solid-state lasers. Cation substitution in CaMoO4 of Ca2+ by the combination of Na+ and Eu3+, with the creation of A cation vacancies, has been investigated as a factor for controlling the scheelite-type structure and the luminescent properties. Na5Eu(MoO4)(4) and NaxEu(2-x)/33+square(2-x)/3MoO4 (0.138 <= x <= 0.5) phases with a scheelite-type structure were synthesized by the solid state method; their structural characteristics were investigated using transmission electron microscopy. Contrary to powder synchrotron X-ray diffraction before, the study by electron diffraction and high resolution transmission electron microscopy in this paper revealed that Na0.286Eu0.571MoO4 has a (3 + 2)D incommensurately modulated structure and that (3 + 2)D incommensurately modulated domains are present in Na0.200Eu0.600MoO4. It also confirmed the (3 + 1)D incommensurately modulated character of Na(0.138)Eu(0.621)Mo04. The luminescent properties of all phases under near-ultraviolet (n-UV) light have been investigated. The excitation spectra of these phosphors show the strongest absorption at about 395 nm, which matches well with the commercially available n-UV-emitting GaN-based LED chip. The emission spectra indicate an intense red emission due to the D-5(0) -> F-7(2) transition of Eu3+, with local minima in the intensity at Na0.286Eu0.571MoO4 and Na0.200Eu0.600MoO4 for similar to 613 nm and similar to 616 nm bands. The phosphor Na5Eu(MoO4)(4) shows the brightest red light emission among the phosphors in the Na2MoO4-Eu2/3MoO4 system and the maximum luminescence intensity of Na5Eu(MoO4)(4) (lambda(ex) = 395 nm) in the D-5(0) -> F-7(2) transition region is close to that of the commercially used red phosphor YVO4:Eu3+ (lambda(ex) = 326 nm). Electron energy loss spectroscopy measurements revealed the influence of the structure and Na/Eu cation distribution on the number and positions of bands in the UV-optical-infrared regions of the EELS spectrum.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 53
DOI: 10.1021/cm500966g
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“Multiple twinning as a structure directing mechanism in layered rock-salt-type oxides : NaMnO2 polymorphism, redox potentials, and magnetism”. Abakumov AM, Tsirlin AA, Bakaimi I, Van Tendeloo G, Lappas A, Chemistry of materials 26, 3306 (2014). http://doi.org/10.1021/cm5011696
Abstract: New polymorphs of NaMnO2 have been observed using transmission electron microscopy and synchrotron X-ray powder diffraction. Coherent twin planes confined to the (NaMnO2) layers, parallel to the (10 (1) over bar) crystallographic planes of the monoclinic layered rock-salt-type alpha-NaMnO2 (O3) structure, form quasi-periodic modulated sequences, with the known alpha-and beta-NaMnO2 polymorphs as the two limiting cases. The energy difference between the polymorphic forms, estimated using a DFT-based structure relaxation, is on the scale of the typical thermal energies that results in a high degree of stacking disorder in these compounds. The results unveil the remarkable effect of the twin planes on both the magnetic and electrochemical properties. The polymorphism drives the magnetic ground state from a quasi-1D spin system for the geometrically frustrated alpha-polymorph through a two-leg spin ladder for the intermediate stacking sequence toward a quasi-2D magnet for the beta-polymorph. A substantial increase of the equilibrium potential for Na deintercalation upon increasing the concentration of the twin planes is calculated, providing a possibility to tune the electrochemical potential of the layered rock-salt ABO(2) cathodes by engineering the materials with a controlled concentration of twins.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 35
DOI: 10.1021/cm5011696
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“Plasmon mapping in Au@Ag nanocube assemblies”. Goris B, Guzzinati G, Fernández-López C, Pérez-Juste J, Liz-Marzán LM, Trügler A, Hohenester U, Verbeeck J, Bals S, Van Tendeloo G, The journal of physical chemistry: C : nanomaterials and interfaces 118, 15356 (2014). http://doi.org/10.1021/jp502584t
Abstract: Surface plasmon modes in metallic nanostructures largely determine their optoelectronic properties. Such plasmon modes can be manipulated by changing the morphology of the nanoparticles or by bringing plasmonic nanoparticle building blocks close to each other within organized assemblies. We report the EELS mapping of such plasmon modes in pure Ag nanocubes, Au@Ag coreshell nanocubes, and arrays of Au@Ag nanocubes. We show that these arrays enable the creation of interesting plasmonic structures starting from elementary building blocks. Special attention will be dedicated to the plasmon modes in a triangular array formed by three nanocubes. Because of hybridization, a combination of such nanotriangles is shown to provide an antenna effect, resulting in strong electrical field enhancement at the narrow gap between the nanotriangles.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 41
DOI: 10.1021/jp502584t
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“Fabrication, interface characterization and modeling of oriented graphite flakes/Si/Al composites for thermal management applications”. Zhou C, Ji G, Chen Z, Wang M, Addad A, Schryvers D, Wang H, Materials and design 63, 719 (2014). http://doi.org/10.1016/j.matdes.2014.07.009
Abstract: Highly thermally conductive graphite flakes (Gf)/Si/Al composites have been fabricated using Gf, Si powder and an AlSi7Mg0.3 alloy by an optimized pressure infiltration process for thermal management applications. In the composites, the layers of Gf were spaced apart by Si particles and oriented perpendicular to the pressing direction, which offered the opportunity to tailor the thermal conductivity (TC) and coefficient of thermal expansion (CTE) of the composites. Microstructural characterization revealed that the formation of a clean and tightly-adhered interface at the nanoscale between the side surface of the Gf and Al matrix, devoid of a detrimental Al4C3 phase and a reacted amorphous AlSiOC layer, contributed to excellent thermal performance along the alignment direction. With increasing volume fraction of Gf from 13.7 to 71.1 vol.%, the longitudinal (i.e. parallel to the graphite layers) TC of the composites increased from 179 to 526 W/m K, while the longitudinal CTE decreased from 12.1 to 7.3 ppm/K (matching the values of electronic components). Furthermore, the modified layers-in-parallel model better fitted the longitudinal TC data than the layers-in-parallel model and confirmed that the clean and tightly-adhered interface is favorable for the enhanced longitudinal TC.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 61
DOI: 10.1016/j.matdes.2014.07.009
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“Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles”. Filippousi M, Angelakeris M, Katsikini M, Paloura E, Efthimiopoulos I, Wang Y, Zamboulis D, Van Tendeloo G, The journal of physical chemistry: C : nanomaterials and interfaces 118, 16209 (2014). http://doi.org/10.1021/jp5037266
Abstract: Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 47
DOI: 10.1021/jp5037266
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“Formation and stability of point defects in monolayer rhenium disulfide”. Horzum S, Çakir D, Suh J, Tongay S, Huang Y-S, Ho C-H, Wu J, Sahin H, Peeters FM, Physical review : B : condensed matter and materials physics 89, 155433 (2014). http://doi.org/10.1103/PhysRevB.89.155433
Abstract: Recently, rhenium disulfide (ReS2) monolayers were experimentally extracted by conventional mechanical exfoliation technique from as-grown ReS2 crystals. Unlike the well-known members of transition metal dichalcogenides (TMDs), ReS2 crystallizes in a stable distorted-1T structure and lacks an indirect to direct gap crossover. Here we present an experimental and theoretical study of the formation, energetics, and stability of the most prominent lattice defects in monolayer ReS2. Experimentally, irradiation with 3-MeV He+2 ions was used to break the strong covalent bonds in ReS2 flakes. Photoluminescence measurements showed that the luminescence from monolayers is mostly unchanged after highly energetic a particle irradiation. In order to understand the energetics of possible vacancies in ReS2 we performed systematic first-principles calculations. Our calculations revealed that the formation of a single sulfur vacancy has the lowest formation energy in both Re and S rich conditions and a random distribution of such defects are energetically more preferable. Sulfur point defects do not result in any spin polarization whereas the creation of Re-containing point defects induce magnetization with a net magnetic moment of 1-3 mu B. Experimentally observed easy formation of sulfur vacancies is in good agreement with first-principles calculations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 130
DOI: 10.1103/PhysRevB.89.155433
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“Nonlinear optical properties of Ag nanoclusters and nanoparticles dispersed in a glass host”. Mai HH, Kaydashev VE, Tikhomirov VK, Janssens E, Shestakov MV, Meledina M, Turner S, Van Tendeloo G, Moshchalkov VV, Lievens P, The journal of physical chemistry: C : nanomaterials and interfaces 118, 15995 (2014). http://doi.org/10.1021/jp502294u
Abstract: The nonlinear absorption of Ag atomic clusters and nanoparticles dispersed in a transparent oxyfluoride glass host has been studied. The as-prepared glass, containing 0.15 atom % Ag, shows an absorption band in the UV/violet attributed to the presence of amorphous Ag atomic nanoclusters with an average size of 1.2 nm. Upon heat treatment the Ag nanoclusters coalesce into larger nanoparticles that show a surface plasmon absorption band in the visible. Open aperture z-scan experiments using 480 nm nanosecond laser pulses demonstrated nonsaturated and saturated nonlinear absorption with large nonlinear absorption indices for the Ag nanoclusters and nanoparticles, respectively. These properties are promising, e.g., for applications in optical limiting and objects contrast enhancement.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 43
DOI: 10.1021/jp502294u
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“Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons”. Scuracchio P, Costamagna, Peeters FM, Dobry A, Physical review : B : condensed matter and materials physics 90, 035429 (2014). http://doi.org/10.1103/PhysRevB.90.035429
Abstract: Quantum thermal transport in armchair and zigzag graphene nanoribbons is investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and energy dispersions as given by a fifth-nearest-neighbor force-constant model (5NNFCM) and by elasticity theory of continuum membranes (ETCM). For free-edge ribbons, we discuss the behavior of an additional acoustic edge-localized flexural mode, known as fourth acoustic branch (4ZA), which has a small gap when it is obtained by the 5NNFCM. Then, we show that ribbons with supported edges have a sample-size dependent energy gap in the phonon spectrum which is particularly large for in-plane modes. Irrespective to the calculation method and the boundary condition, the dependence of the energy gap for the low-energy optical phonon modes against the ribbon width W is found to be proportional to 1/W for in-plane, and 1/W-2 for out-of-plane phonon modes. Using the 5NNFCM, the ballistic thermal conductance and its contributions from every single phonon mode are then obtained by the nonequilibrium Green's function technique. We found that, while edge and central localized single atomic vacancies do not affect the low-energy transmission function of in-plane phonon modes, they reduce considerably the contributions of the flexural modes. On the other hand, in-plane modes contributions are strongly dependent on the boundary conditions and at low temperatures can be highly reduced in supported-edge samples. These findings could open a route to engineer graphene based devices where it is possible to discriminate the relative contribution of polarized phonons and to tune the thermal transport on the nanoscale.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 20
DOI: 10.1103/PhysRevB.90.035429
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“Membrane amplitude and triaxial stress in twisted bilayer graphene deciphered using first-principles directed elasticity theory and scanning tunneling microscopy”. Neek-Amal M, Xu P, Qi D, Thibado PM, Nyakiti LO, Wheeler VD, Myers-Ward RL, Eddy CR, Gaskill DK, Peeters FM, Physical review : B : condensed matter and materials physics 90, 064101 (2014). http://doi.org/10.1103/PhysRevB.90.064101
Abstract: Twisted graphene layers produce a moire pattern (MP) structure with a predetermined wavelength for a given twist angle. However, predicting the membrane corrugation amplitude for any angle other than pure AB-stacked or AA-stacked graphene is impossible using first-principles density functional theory (DFT) due to the large supercell. Here, within elasticity theory, we define the MP structure as the minimum-energy configuration, thereby leaving the height amplitude as the only unknown parameter. The latter is determined from DFT calculations for AB-and AA-stacked bilayer graphene in order to eliminate all fitting parameters. Excellent agreement with scanning tunneling microscopy results across multiple substrates is reported as a function of twist angle.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.90.064101
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“Spin and valley polarization of plasmons in silicene due to external fields”. Van Duppen B, Vasilopoulos P, Peeters FM, Physical review : B : condensed matter and materials physics 90, 035142 (2014). http://doi.org/10.1103/PhysRevB.90.035142
Abstract: The electronic properties of the two-dimensional material silicene are strongly influenced by the application of a perpendicular electric field E-z and of an exchange field M due to adatoms positioned on the surface or a ferromagnetic substrate. Within the random phase approximation, we investigate how electron-electron interactions are affected by these fields and present analytical and numerical results for the dispersion of plasmons, their lifetime, and their oscillator strength. We find that the combination of the fields E-z and M brings a spin and valley texture to the particle-hole excitation spectrum and allows the formation of spin-and valley-polarized plasmons. When the Fermi level lies in the gap of one spin in one valley, the intraband region of the corresponding spectrum disappears. For zero E-z and finite M the spin symmetry is broken and spin polarization is possible. The lifetime and oscillator strength of the plasmons are shown to depend strongly on the number of spin and valley type electrons that form the electron-hole pairs.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 49
DOI: 10.1103/PhysRevB.90.035142
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“Enhanced self-assembly of metal oxides and metal-organic frameworks from precursors with magnetohydrodynamically induced long-lived collective spin states”. Breynaert E, Emmerich J, Mustafa D, Bajpe SR, Altantzis T, Van Havenbergh K, Taulelle F, Bals S, Van Tendeloo G, Kirschhock CEA, Martens JA;, Advanced materials 26, 5173 (2014). http://doi.org/10.1002/adma.201400835
Abstract: Magneto-hydrodynamic generation of long-lived collective spin states and their impact on crystal morphology is demonstrated for three different, technologically relevant materials: COK-16 metal organic framework, manganese oxide nanotubes, and vanadium oxide nano-scrolls.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 19.791
Times cited: 7
DOI: 10.1002/adma.201400835
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“Structures in textured Cu-Al-Ni shape memory thin films grown by sputtering”. Espinoza Torres C, Condó, AM, Haberkorn N, Zelaya E, Schryvers D, Guimpel J, Lovey FC, Materials characterization 96, 256 (2014). http://doi.org/10.1016/j.matchar.2014.08.005
Abstract: The structure and texture formation in CuAlNi thin films of different thicknesses (1 μm to 5 μm) grown by DC magnetron sputtering without any intentional heating of the substrate are reported. The as-grown films present grains with an average size of 20 nm. The films with thickness of 1 μm have a single metastable phase with a hexagonal structure and are textured with planes (0002) parallel to the plane of the films. It was observed that thicker films present phase coexistence between metastable hexagonal and body centered cubic structures with a gradual increment of the body centered cubic phase fraction. The films with thickness of 5 μm are textured with planes (0002) and View the MathML source101¯0 in the hexagonal structure, whereas in the body centered cubic structure the films are textured with {110} planes parallel to the plane of the films. This fact can be associated with self-heating of the substrate during the growth of the films and with the relative stability of the metastable phases. Free standing films annealed in a second step (1123 K for 1 h) present austenitic phase with L21 structure and sub-micrometric grains textured with {220}L21 planes parallel to the plane of the films. The martensitic transformation temperature was determined from the analysis of resistance against temperature measurements.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.714
Times cited: 9
DOI: 10.1016/j.matchar.2014.08.005
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“Synthesis and characterization of photoreactive TiO2carbon nanosheet composites”. Kurttepeli M, Deng S, Verbruggen SW, Guzzinati G, Cott DJ, Lenaerts S, Verbeeck J, Van Tendeloo G, Detavernier C, Bals S, The journal of physical chemistry: C : nanomaterials and interfaces 118, 21031 (2014). http://doi.org/10.1021/jp5067499
Abstract: We report the atomic layer deposition of titanium dioxide on carbon nanosheet templates and investigate the effects of postdeposition annealing in a helium environment using different characterization techniques. The crystallization of the titanium dioxide coating upon annealing is observed using in situ X-ray diffraction. The (micro)structural characterization of the films is carried out by scanning electron microscopy and advanced transmission electron microscopy techniques. Our study shows that the annealing of the atomic layer deposition processed and carbon nanosheets templated titanium dioxide layers in helium environment resulting in the formation of a porous, nanocrystalline and photocatalytically active titanium dioxide-carbon nanosheet composite film. Such composites are suitable for photocatalysis and dye-sensitized solar cells applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 4.536
Times cited: 9
DOI: 10.1021/jp5067499
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“Self-directed localization of ZIF-8 thin film formation by conversion of ZnO nanolayers”. Khaletskaya K, Turner S, Tu M, Wannapaiboon S, Schneemann A, Meyer R, Ludwig A, Van Tendeloo G, Fischer RA, Advanced functional materials 24, 4804 (2014). http://doi.org/10.1002/adfm.201400559
Abstract: Control of localized metal-organic framework (MOF) thin film formation is a challenge. Zeolitic imidazolate frameworks (ZIFs) are an important sub-class of MOFs based on transition metals and imidazolate linkers. Continuous coatings of intergrown ZIF crystals require high rates of heterogeneous nucleation. In this work, substrates coated with zinc oxide layers are used, obtained by atomic layer deposition (ALD) or by magnetron sputtering, to provide the Zn2+ ions required for nucleation and localized growth of ZIF-8 films ([Zn(mim)(2)]; Hmim = 2-methylimidazolate). The obtained ZIF-8 films reveal the expected microporosity, as deduced from methanol adsorption studies using an environmentally controlled quartz crystal microbalance (QCM) and comparison with bulk ZIF-8 reference data. The concept is transferable to other MOFs, and is applied to the formation of [Al(OH)(1,4-ndc)](n) (ndc = naphtalenedicarboxylate) thin films derived from Al2O3 nanolayers.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 12.124
Times cited: 77
DOI: 10.1002/adfm.201400559
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“Reply to “Comment on 'Vortices induced in a superconducting loop by asymmetric kinetic inductance and their detection in transport measurements' ””. Berdiyorov GR, Milošević, MV, Peeters FM, Physical review : B : condensed matter and materials physics 90, 056502 (2014). http://doi.org/10.1103/PhysRevB.90.056502
Abstract: Our calculations, within known limitations of Ginzburg-Landau theory, are fully correct and valid for transport phenomena in asymmetric mesoscopic superconductors, deep in the superconducting state. We deemed the experiments of Burlakov et al. [JETP Lett. 86, 517 (2007)] relevant and important to mention in the general context of our paper since the observed shifts in the oscillations of different quantities are qualitatively similar, even though those measurements are performed close to the superconducting-normal state transition in the so-called Little-Parks regime.
Keywords: Editorial; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 1
DOI: 10.1103/PhysRevB.90.056502
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“Competition between pure dephasing and photon losses in the dynamics of a dot-cavity system”. Vagov A, Glaessl M, Croitoru MD, Axt VM, Kuhn T, Physical review : B : condensed matter and materials physics 90, 075309 (2014). http://doi.org/10.1103/PhysRevB.90.075309
Abstract: We demonstrate that in quantum-dot cavity systems, the interplay between acoustic phonons and photon losses introduces novel features and characteristic dependencies in the system dynamics. In particular, the combined action of both dephasing mechanisms strongly affects the transition from the weak-to the strong-coupling regime as well as the shape of the spectral triplet that represents the quantum-dot occupation in Fourier space. The width of the central peak in the triplet is expected to decrease with rising temperature, while the widths and heights of the side peaks depend nonmonotonically on the dot-cavity coupling.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 11
DOI: 10.1103/PhysRevB.90.075309
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