“Spiral graphone and one-sided fluorographene nanoribbons”. Neek-Amal M, Beheshtian J, Shayeganfar F, Singh SK, Los JH, Peeters FM, Physical review : B : condensed matter and materials physics 87, 075448 (2013). http://doi.org/10.1103/PhysRevB.87.075448
Abstract: The instability of a free-standing one-sided hydrogenated/fluorinated graphene nanoribbon, i.e., graphone/fluorographene, is studied using ab initio, semiempirical, and large-scale molecular dynamics simulations. Free-standing semi-infinite armchairlike hydrogenated/fluorinated graphene (AC-GH/AC-GF) and boatlike hydrogenated/fluorinated graphene (B-GH/B-GF) (nanoribbons which are periodic along the zigzag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GH and B-GF are energetically more favorable than spiral AC-GH and AC-GF which is opposite to the double-sided flat hydrogenated/fluorinated graphene, i.e., graphane/fluorographene. We found that the packed, spiral structures exhibit an unexpected localized highest occupied molecular orbital and lowest occupied molecular orbital at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least T = 1000 K within our simulation time of 1 ns. DOI: 10.1103/PhysRevB.87.075448
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.87.075448
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“Spiral ground state against ferroelectricity in the frustrated magnet BiMnFe2O6”. Abakumov AM, Tsirlin AA, Perez-Mato JM, Petřiček V, Rosner H, Yang T, Greenblatt M, Physical review : B : condensed matter and materials physics 83, 214402 (2011). http://doi.org/10.1103/PhysRevB.83.214402
Abstract: The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+ and Fe3+ cations, this centrosymmetric compound undergoes a transition into an incommensurate antiferromagnetically ordered state below TN≃220 K. The magnetic structure is characterized by the propagation vector k=[0,β,0] with β≃0.14 and the P221211′(0β0)0s0s magnetic superspace symmetry. It comprises antiferromagnetic helixes propagating along the b axis. The magnetic moments lie in the ac plane and rotate about π(1+β)≃204.8-deg angle between the adjacent magnetic atoms along b. The spiral magnetic structure arises from the peculiar frustrated arrangement of exchange couplings in the ab plane. The antiferromagnetic coupling along the c axis cancels the possible electric polarization and prevents ferroelectricity in BiMnFe2O6.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.83.214402
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“Stability and crystal structures of iron carbides : a comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations”. Fang CM, van Huis MA, Thijsse BJ, Zandbergen HW, Physical review : B : condensed matter and materials physics 85, 054116 (2012). http://doi.org/10.1103/PhysRevB.85.054116
Abstract: Iron carbides play a crucial role in steel manufacturing and processing and to a large extent determine the physical properties of steel products. The modified embedded atom method (MEAM) in combination with Lee's Fe-C potential is a good candidate for molecular dynamics simulations on larger Fe-C systems. Here, we investigate the stability and crystal structures of pure iron and binary iron carbides using MEAM and compare them with the experimental data and quantum-mechanical density functional theory calculations. The analysis shows that the Fe-C potential gives reasonable results for the relative stability of iron and iron carbides. The performance of MEAM for the prediction of the potential energy and the calculated lattice parameters at elevated temperature for pure iron phases and cementite are investigated as well. The conclusion is that Lee's MEAM Fe-C potential provides a promising basis for further molecular dynamics simulations of Fe-C alloys and steels at lower temperatures (up to 800 K).
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.85.054116
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“Stability and structures of the CFCC-TmC phases : a first-principles study”. Fang CM, van Huis MA, Zandbergen HW, Computational materials science 51, 146 (2012). http://doi.org/10.1016/j.commatsci.2011.07.017
Abstract: The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.292
Times cited: 18
DOI: 10.1016/j.commatsci.2011.07.017
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“Stability of Sb-Te layered structures : first-principles study”. Govaerts K, Sluiter MHF, Partoens B, Lamoen D, Physical review : B : condensed matter and materials physics 85, 144114 (2012). http://doi.org/10.1103/PhysRevB.85.144114
Abstract: Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.85.144114
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“Stability of vortex-antivortex “molecules&rdquo, in mesoscopic superconducting triangles”. Misko VR, Fomin VM, Devreese JT, Moshchalkov VV, 3rd International Symposium on Mesoscopic Superconductivity and, Spintronics, MAR 01-04, 2004, Atsug, 191 (2005). http://doi.org/10.1142/9789812701619_0030
Abstract: We have revealed thermodynamically stable vortex-antivortex configurations in mesoscopic type I superconducting equilateral triangles. The revealed effect is explained by two factors: (i) vortex confinement in mesoscopic triangles and (ii) appearance of the vortex-antivortex repulsion in mesoscopic type I superconductor triangles in the vicinity of the dual point. The stability of the obtained solutions is examined as a function of material and external parameters – the Ginzburg-Landau parameter K and temperature – as well as a function of a distortion of the sample's shape. The vortex-antivortex. “molecule” turns out to be stable in a wide range of the parameters that makes it possible its experimental visualization.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
DOI: 10.1142/9789812701619_0030
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“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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“Stable kagome lattices from group IV elements”. Leenaerts O, Schoeters B, Partoens B, Physical review : B : condensed matter and materials physics 91, 115202 (2015). http://doi.org/10.1103/PhysRevB.91.115202
Abstract: A thorough investigation of three-dimensional kagome lattices of group IV elements is performed with first-principles calculations. The investigated kagome lattices of silicon and germanium are found to be of similar stability as the recently proposed carbon kagome lattice. Carbon and silicon kagome lattices are both direct-gap semiconductors but they have qualitatively different electronic band structures. While direct optical transitions between the valence and conduction bands are allowed in the carbon case, no such transitions can be observed for silicon. The kagome lattice of germanium exhibits semimetallic behavior but can be transformed into a semiconductor after compression.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.91.115202
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“Stacking order dependent electric field tuning of the band gap in graphene multilayers”. Avetisyan AA, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 81, 115432 (2010). http://doi.org/10.1103/PhysRevB.81.115432
Abstract: The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate in order to independently tune the band gap and the Fermi energy of three and four layer graphene systems. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We found that the gap for trilayer graphene with the ABC stacking is much larger than the corresponding gap for the ABA trilayer. Also we predict that for four layers of graphene the energy gap strongly depends on the choice of stacking, and we found that the gap for the different types of stacking is much larger as compared to the case of Bernal stacking. Trigonal warping changes the size of the induced electronic gap by approximately 30% for intermediate and large values of the induced electron density.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 142
DOI: 10.1103/PhysRevB.81.115432
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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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“Stone-Wales defects in silicene : formation, stability, and reactivity of defect sites”. Sahin H, Sivek J, Li S, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 88, 045434 (2013). http://doi.org/10.1103/PhysRevB.88.045434
Abstract: During the synthesis of ultrathin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphenelike structures results in dramatic changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (similar to 2.4 eV) and Ag(111)-supported (similar to 2.8 eV) silicene and found it to be significantly lower than in graphene (similar to 9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct band gap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW-defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for band gap engineering in silicene-based materials through such defects.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 93
DOI: 10.1103/PhysRevB.88.045434
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“Strain and band-mixing effects on the excitonic Aharonov-Bohm effect in In(Ga)As/GaAs ringlike quantum dots”. Arsoski VV, Tadić, MZ, Peeters FM, Physical review : B : condensed matter and materials physics 87, 085314 (2013). http://doi.org/10.1103/PhysRevB.87.085314
Abstract: Neutral excitons in strained axially symmetric In(Ga)As/GaAs quantum dots with a ringlike shape are investigated. Similar to experimental self-assembled quantum rings, the analyzed quantum dots have volcano-like shapes. The continuum mechanical model is employed to determine the strain distribution, and the single-band envelope function approach is adopted to compute the electron states. The hole states are determined by the axially symmetric multiband Luttinger-Kohn Hamiltonian, and the exciton states are obtained from an exact diagonalization. We found that the presence of the inner layer covering the ring opening enhances the excitonic Aharonov-Bohm (AB) oscillations. The reason is that the hole becomes mainly localized in the inner part of the quantum dot due to strain, whereas the electron resides mainly inside the ring-shaped rim. Interestingly, larger AB oscillations are found in the analyzed quantum dot than in a fully opened quantum ring of the same width. Comparison with the unstrained ringlike quantum dot shows that the amplitude of the excitonic Aharonov-Bohm oscillations are almost doubled in the presence of strain. The computed oscillations of the exciton energy levels are comparable in magnitude to the oscillations measured in recent experiments. DOI: 10.1103/PhysRevB.87.085314
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.87.085314
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“Strain-engineered graphene through a nanostructured substrate : 1 : deformations”. Neek-Amal M, Peeters FM, Physical review : B : condensed matter and materials physics 85, 195445 (2012). http://doi.org/10.1103/PhysRevB.85.195445
Abstract: Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one-dimensional and cubic barriers, spherical bubbles, Gaussian bumps, and Gaussian depressions are considered as support structures for graphene. The graphene-substrate interaction is governed by van der Waals forces and the profile of the graphene layer is determined by minimizing the energy using molecular dynamics simulations. Based on the obtained optimum configurations, we found that (i) for graphene placed over sinusoidally corrugated substrates with corrugation wavelengths longer than 2 nm, the graphene sheet follows the substrate pattern while for supported graphene it is always suspended across the peaks of the substrate, (ii) the conformation of graphene to the substrate topography is enhanced when increasing the energy parameter in the van der Waals model, (iii) the adhesion of graphene into the trenches depends on the width of the trench and on the graphene's orientation, i. e., in contrast to a small-width (3 nm) nanoribbon with armchair edges, the one with zigzag edges follows the substrate profile, (iv) atomic-scale graphene follows a Gaussian bump substrate but not the substrate with a Gaussian depression, and (v) the adhesion energy due to van der Waals interaction varies in the range [0.1-0.4] J/m(2).
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 62
DOI: 10.1103/PhysRevB.85.195445
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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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“Strain-induced band gaps in bilayer graphene”. Verberck B, Partoens B, Peeters FM, Trauzettel B, Physical review : B : condensed matter and materials physics 85, 125403 (2012). http://doi.org/10.1103/PhysRevB.85.125403
Abstract: We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 53
DOI: 10.1103/PhysRevB.85.125403
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“Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2”. Scalise E, Houssa M, Pourtois G, Afanas'ev V, Stesmans A, Nano Research 5, 43 (2012). http://doi.org/10.1007/s12274-011-0183-0
Abstract: The electronic properties of two-dimensional honeycomb structures of molybdenum disulfide (MoS(2)) subjected to biaxial strain have been investigated using first-principles calculations based on density functional theory. On applying compressive or tensile bi-axial strain on bi-layer and mono-layer MoS(2), the electronic properties are predicted to change from semiconducting to metallic. These changes present very interesting possibilities for engineering the electronic properties of two-dimensional structures of MoS(2).
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.354
Times cited: 407
DOI: 10.1007/s12274-011-0183-0
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“Strong influence of nonlocal nonequilibrium effects on the dynamics of the order parameter in a phase-slip center: ring studies”. Vodolazov DY, Peeters FM, Physical review : B : condensed matter and materials physics 81, 184521 (2010). http://doi.org/10.1103/PhysRevB.81.184521
Abstract: We study the influence of the inelastic relaxation time τ̃E of the quasiparticle distribution function f(E) on the phase slip process in quasi-one-dimensional superconducting rings at a temperature close to the critical temperature Tc. We find that the initial time of growth of the order parameter |Δ| in the phase slip core after the phase slip is a nonmonotonic function of τ̃E which has a maximum at τ̃E≃τ̃GL=πℏ/8kB(Tc−T) and has a tendency to saturate for large τ̃E⪢τ̃GL. The effective heating of the electron subsystem due to the increase in |Δ| in the phase slip center together with the above effect result in a nonmonotonic dependence of the number of subsequent phase slips on τ̃E in rings of relatively large radius (in which each phase slip reduces the current density to a small fraction of its initial value). During the phase slip process the order parameter distribution has two peaks near the phase slip core due to the diffusion of the nonequilibrium quasiparticles from that region.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 5
DOI: 10.1103/PhysRevB.81.184521
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“Structural analysis of CuInSe2, CuInTe2 and CuInSeTe by electron microscopy and X-ray techniques”. Leon M, Merino JM, Van Tendeloo G, Acta Microscopica 18, 128 (2009)
Abstract: A structural research of semiconductor compounds for photovoltaic applications CuInSe(2), CuInTe(2) and CuInSeTe, has been done by x-ray diffraction using the Rietveld analysis of experimental diagrams. Besides, in the CuInSeTe compound the electron diffraction and high resolution microscopy techniques have been used. All the studied compounds were polycrystals with chalcopyrite tetragonal structure, I. 42d. A model for the atomic occupancy in each compound has been proposed, and the results have been compared analyzing the Se-Te substitution effect.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 0.07
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“Structural and analytical characterization of Ag(Br,I) nanocrystals by cryo-AEM techniques”. Oleshko VP, van Daele A, Gijbels RH, Jacob WA, Journal of nanostructured materials 10, 1225 (1998). http://doi.org/10.1016/S0965-9773(99)00003-3
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 5
DOI: 10.1016/S0965-9773(99)00003-3
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“Structural aspects of the combination of Si and YBa2Cu3O7-x”. Vasiliev AL, Van Tendeloo G, Boikov Y, Olsson E, Ivanov Z, Claeson T, Kiselev NA, Institute of physics conference series 146, 333 (1995)
Abstract: The microstructure of defects and interfaces as well as interfacial reactions of the YBa2Cu3O7-x (YBCO) thin films on Si or Si on sapphire with single Y-stabilized ZrO2 (YSZ), double CeO2/YSZ or triple MgO/CeO2/YSZ buffer layer has been characterized by transmission electron microscopy The complex buffer made it possible to prevent detrimental interdiffusion and to control the orientation of YBCO layers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“Structural characterization of colloidal Ag2Se nanocrystals”. Buschmann V, Van Tendeloo G, Langmuir 14, 1528 (1998). http://doi.org/10.1021/la9713210
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.833
Times cited: 15
DOI: 10.1021/la9713210
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“Structural description of high Tc cuprate superconductors”. Milat O, Van Tendeloo G, Amelinckx S, Spie 2697, 95 (1996). http://doi.org/10.1117/12.250232
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1117/12.250232
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“Structural phase transition and spontaneous interface reconstruction in La2/3Ca1/3MnO3/BaTiO3 superlattices”. Turner S, Lebedev OI, Verbeeck J, Gehrke K, Moshnyaga V, Van Tendeloo G, Physical review : B : condensed matter and materials physics 87, 035418 (2013). http://doi.org/10.1103/PhysRevB.87.035418
Abstract: (La2/3Ca1/3MnO3)n/(BaTiO3)m (LCMOn/BTOm) superlattices on MgO and SrTiO3 substrates with different layer thicknesses (n = 10, 38, 40 and m = 5, 18, 20) have been grown by metal organic aerosol deposition (MAD) and have been fully characterized down to the atomic scale to study the interface characteristics. Scanning transmission electron microscopy combined with spatially resolved electron energy-loss spectroscopy provides clear evidence for the existence of atomically sharp interfaces in MAD grown films, which exhibit epitaxial growth conditions, a uniform normal strain, and a fully oxidized state. Below a critical layer thickness the LCMO structure is found to change from the bulk Pnma symmetry to a pseudocubic R3̅ c symmetry. An atomically flat interface reconstruction consisting of a single Ca-rich atomic layer is observed on the compressively strained BTO on LCMO interface, which is thought to partially neutralize the total charge from the alternating polar atomic layers in LCMO as well as relieving strain at the interface. No interface reconstruction is observed at the tensile strained LCMO on BTO interface.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.87.035418
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“Structural, textural, and electronic properties of a nanosized mesoporous ZnxTi1-xO2-x solid solution prepared by a supercritical drying route”. Kolen'ko YV, Kovnir KA, Gavrilov AI, Garshev AV, Meskin PE, Churagulov BR, Bouchard M, Colbeau-Justin C, Lebedev OI, Van Tendeloo G, Yoshimura M, Journal of physical chemistry B 109, 20303 (2005). http://doi.org/10.1021/jp0535341
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.177
Times cited: 34
DOI: 10.1021/jp0535341
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“Structural transitions in vertically and horizontally coupled parabolic channels of Wigner crystals”. Galván Moya JE, Nelissen K, Peeters FM, Physical review : B : condensed matter and materials physics 86, 184102 (2012). http://doi.org/10.1103/PhysRevB.86.184102
Abstract: Structural phase transitions in two vertically or horizontally coupled channels of strongly interacting particles are investigated. The particles are free to move in the x direction but are confined by a parabolic potential in the y direction. They interact with each other through a screened power-law potential (r(-n)e(-r/lambda)). In vertically coupled systems, the channels are stacked above each other in the direction perpendicular to the (x, y) plane, while in horizontally coupled systems both channels are aligned in the confinement direction. Using Monte Carlo (MC) simulations we obtain the ground-state configurations and the structural transitions as a function of the linear particle density and the separation between the channels. At zero temperature, the vertically coupled system exhibits a rich phase diagram with continuous and discontinuous transitions. On the other hand, the horizontally coupled system exhibits only a very limited number of phase transitions due to its symmetry. Further, we calculated the normal modes for the Wigner crystals in both cases. From MC simulations, we found that in the case of vertically coupled systems, the zigzag transition is only possible for low densities. A Ginzburg-Landau theory for the zigzag transition is presented, which predicts correctly the behavior of this transition from which we interpret the structural phase transition of the Wigner crystal through the reduction of the Brillouin zone.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 6
DOI: 10.1103/PhysRevB.86.184102
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“Structure and function of p53-DNA complexes with inactivation and rescue mutations : a molecular dynamics simulation study”. Kamaraj B, Bogaerts A, PLoS ONE 10, e0134638 (2015). http://doi.org/10.1371/journal.pone.0134638
Abstract: The tumor suppressor protein p53 can lose its function upon DNA-contact mutations (R273C and R273H) in the core DNA-binding domain. The activity can be restored by second-site suppressor or rescue mutations (R273CT284R, R273HT284R, and R273HS240R). In this paper, we elucidate the structural and functional consequence of p53 proteins upon DNA-contact mutations and rescue mutations and the underlying mechanisms at the atomic level by means of molecular dynamics simulations. Furthermore, we also apply the docking approach to investigate the binding phenomena between the p53 protein and DNA upon DNA-contact mutations and rescue mutations. This study clearly illustrates that, due to DNA-contact mutants, the p53 structure loses its stability and becomes more rigid than the native protein. This structural loss might affect the p53-DNA interaction and leads to inhibition of the cancer suppression. Rescue mutants (R273CT284R, R273HT284R and R273HS240R) can restore the functional activity of the p53 protein upon DNA-contact mutations and show a good interaction between the p53 protein and a DNA molecule, which may lead to reactivate the cancer suppression function. Understanding the effects of p53 cancer and rescue mutations at the molecular level will be helpful for designing drugs for p53 associated cancer diseases. These drugs should be designed so that they can help to inhibit the abnormal function of the p53 protein and to reactivate the p53 function (cell apoptosis) to treat human cancer.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.806
DOI: 10.1371/journal.pone.0134638
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“Structure and microstructure of epitaxial SrnFenO3n-1 films”. Lebedev OI, Verbeeck J, Van Tendeloo G, Hayashi N, Terashima T, Takano M, Philosophical magazine 84, 3825 (2004). http://doi.org/10.1080/14786430412331313187
Abstract: Thin films of SrFeO3-x (0 less than or equal to x less than or equal to 0.5) (SFO) grown on a (LaAlO3)(0.3) (SrAl0.5Ta0.5O3)(0.7) (LSAT) substrate by Pulsed laser deposition have been structurally investigated by electron diffraction and high resolution transmission electron microscopy for different post-deposition oxygen treatments. During the deposition and post-growth oxidation, the oxygen-reduced SFO films accept extra oxygen along the tetrahedral layers to minimize the elastic strain energy. The oxidation process stops at a concentration SFO2.875 and/or SFO2.75 because a zero misfit with the LSAT substrate is reached. A possible growth mechanism and phase transition mechanism are suggested. The non-oxidized films exhibit twin boundaries having a local perovskite-type structure with a nominal composition close to SFO3.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 1.505
Times cited: 4
DOI: 10.1080/14786430412331313187
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“Structure of Y123 and Y247 fluorinated phases by HREM”. Lebedev OI, Van Tendeloo G, Abakumov AM, Shpanchenko RV, Rozova MG, Antipov EV, Electron microscopy: vol. 3 , 297 (1998)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“Study of changes in composition and EELS ionization edges upon Ni4Ti3 precipitation in a NiTi alloy”. Yang Z, Schryvers D, Micron 37, 503 (2006). http://doi.org/10.1016/j.micron.2005.08.002
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.98
Times cited: 10
DOI: 10.1016/j.micron.2005.08.002
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“Study of ramp-type Josephson junctions by HREM”. Verbist K, Lebedev OI, Van Tendeloo G, Verhoeven MAJ, Rijnders AJHM, Blank DHA, Electronic Applications, Vol 2: Large Scale And Power Applications , 49 (1997)
Abstract: Structural aspects of ramp-type Josephson junctions based on REBa2Cu3O7-delta high-T-c superconductors, are investigated by cross-section transmission electron microscopy and results related to fabrication process or physical properties. The barrier layer material is PrBa2Cu3-xGaxO7-delta. The ramp-geometry depends on the etching conditions. High levels of Ga doping (x>0.7) influence the microstructure of the barrier layer thereby changing the junctions properties.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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