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“Application of optical beams to electrons in graphene”. Matulis A, Masir MR, Peeters FM, Physical review : B : condensed matter and materials physics 83, 115458 (2011). http://doi.org/10.1103/PhysRevB.83.115458
Abstract: The technique of beam optics is applied to the description of the wave function of Dirac electrons. This approach is illustrated by considering electron transmission through simple nonhomogeneous structures, such as flat and bent p-n junctions and superlattices. We found that a convex p-n junction compresses the beam waist, while a concave interface widens it without loosing its focusing properties. At a flat p-n junction the waist of the transmitted Gaussian beam can be narrowed or widened, depending on the angle of incidence. A general condition is derived for the occurrence of beam collimation in a superlattice which is less stringent than previous discussed.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 13
DOI: 10.1103/PhysRevB.83.115458
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“Scattering of a Dirac electron on a mass barrier”. Matulis A, Masir MR, Peeters FM, Physical review : A : atomic, molecular and optical physics 86, 022101 (2012). http://doi.org/10.1103/PhysRevA.86.022101
Abstract: The interaction of a wave packet (and in particular the wave front) with a mass barrier is investigated in one dimension. We discuss the main features of the wave packet that are inherent to two-dimensional wave packets, such as compression during reflection, penetration in the case when the energy is lower than the height of the barrier, waving tails, precursors, and the retardation of the reflected and penetrated wave packets. These features depend on the wave-packet envelope function which we demonstrate by considering the case of a rectangular wave packet with sharp front and trailing edges and a smooth Gaussian wave packet. The method of Fourier integral for obtaining the nonstationary solutions is used.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.925
Times cited: 9
DOI: 10.1103/PhysRevA.86.022101
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“Analogy between one-dimensional chain models and graphene”. Matulis A, Peeters FM, American journal of physics 77, 595 (2009). http://doi.org/10.1119/1.3127143
Abstract: The electron and hole spectrum in single and bilayer graphene is derived from known one-dimensional models, and the relation between the spectrum and symmetry of the lattice is shown.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.069
Times cited: 11
DOI: 10.1119/1.3127143
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“Appearance of enhanced Weiss oscillations in graphene: theory”. Matulis A, Peeters FM, Physical review : B : condensed matter and materials physics 75, 125429 (2007). http://doi.org/10.1103/PhysRevB.75.125429
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 65
DOI: 10.1103/PhysRevB.75.125429
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“Electron correlation effects in quantum dots”. Matulis A, Peeters FM, , 1875 (1995)
Keywords: P3 Proceeding; Condensed Matter Theory (CMT)
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“Magnetoresistance of a two-dimensional electron gas in weakly modulated magnetic fields”. Matulis A, Peeters FM, Physical review : B : condensed matter and materials physics 62, 91 (2000). http://doi.org/10.1103/PhysRevB.62.91
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 41
DOI: 10.1103/PhysRevB.62.91
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“Quasibound states of quantum dots in single and bilayer graphene”. Matulis A, Peeters FM, Physical review : B : condensed matter and materials physics 77, 115423 (2008). http://doi.org/10.1103/PhysRevB.77.115423
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 153
DOI: 10.1103/PhysRevB.77.115423
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“Renormalized perturbation series for quantum dots”. Matulis A, Peeters FM, Journal of physics : condensed matter 6, 7751 (1994). http://doi.org/10.1088/0953-8984/6/38/013
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.346
Times cited: 77
DOI: 10.1088/0953-8984/6/38/013
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“Wigner crystallization in the two electron quantum dot”. Matulis A, Peeters FM, Solid state communications 117, 655 (2001). http://doi.org/10.1016/S0038-1098(01)00013-8
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 34
DOI: 10.1016/S0038-1098(01)00013-8
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“Two-dimensional tunneling through magnetic barriers”. Matulis A, Peeters FM, Vasilopoulos P, Surface science : a journal devoted to the physics and chemistry of interfaces 305, 434 (1994). http://doi.org/10.1016/0039-6028(94)90931-8
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.925
Times cited: 2
DOI: 10.1016/0039-6028(94)90931-8
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“Wavevector-dependent tunneling through magnetic barriers”. Matulis A, Peeters FM, Vasilopoulos P, Physical review letters 72, 1518 (1994). http://doi.org/10.1103/PhysRevLett.72.1518
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 7.512
Times cited: 403
DOI: 10.1103/PhysRevLett.72.1518
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“Wave fronts and packets in 1D models of different meta-materials : graphene, left-handed media and transmission line”. Matulis A, Zarenia M, Peeters FM, Physica status solidi: B: basic research 252, 2330 (2015). http://doi.org/10.1002/pssb.201552023
Abstract: A comparative study is made of the propagation of wave packets and fronts in three different meta-media, i.e. graphene, left-handed media (LHM) and transmission lines, using one-dimensional models. It is shown that a potential step in graphene influences only the frequency of the electronic wave, i.e., the particular spectrum branch (electron or hole) to which the wave belongs to, while the envelop function (the wave front or packet form) remains unchanged. Although the model for a vacuum and LHM interface is similar to that of the potential step in graphene, the solutions are quite different due to differences in the chirality of the waves. Comparing the propagation of wave fronts and packets in a standard transmission line and its meta-analog we demonstrate that the propagating packets in the meta-line are much more deformed as compared to the standard one, including broadening, asymmetry and even the appearance of fast moving precursors. This influence is seen not only in the case of packets with steep fronts but in soft Gaussian packets as well.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.674
Times cited: 1
DOI: 10.1002/pssb.201552023
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“A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting”. Mayda S, Monico L, Krishnan D, De Meyer S, Cotte M, Garrevoet J, Falkenberg G, Sandu ICA, Partoens B, Lamoen D, Romani A, Miliani C, Verbeeck J, Janssens K, Chemistry of materials 35, 10403 (2023). http://doi.org/10.1021/ACS.CHEMMATER.3C01470
Abstract: Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 8.6
DOI: 10.1021/ACS.CHEMMATER.3C01470
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“Weakly localized biexcitons in quantum wells”. Mayrock O, Wünsche H-J, Henneberger F, Riva C, Schweigert VA, Peeters FM, Physical review : B : condensed matter and materials physics 60, 5582 (1999). http://doi.org/10.1103/PhysRevB.60.5582
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PhysRevB.60.5582
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“Unveiling the electronic structure of pseudotetragonal WO₃, thin films”. Mazzola F, Hassani H, Amoroso D, Chaluvadi SK, Fujii J, Polewczyk V, Rajak P, Koegler M, Ciancio R, Partoens B, Rossi G, Vobornik I, Ghosez P, Orgiani P, The journal of physical chemistry letters 14, 7208 (2023). http://doi.org/10.1021/ACS.JPCLETT.3C01546
Abstract: WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 5.7
DOI: 10.1021/ACS.JPCLETT.3C01546
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“Dynamic spectral cues do not affect human sound localization during small head movements”. McLachlan G, Majdak P, Reijniers J, Mihocic M, Peremans H, Frontiers in neuroscience 17, 1027827 (2023). http://doi.org/10.3389/FNINS.2023.1027827
Abstract: Natural listening involves a constant deployment of small head movement. Spatial listening is facilitated by head movements, especially when resolving front-back confusions, an otherwise common issue during sound localization under head-still conditions. The present study investigated which acoustic cues are utilized by human listeners to localize sounds using small head movements (below ±10° around the center). Seven normal-hearing subjects participated in a sound localization experiment in a virtual reality environment. Four acoustic cue stimulus conditions were presented (full spectrum, flattened spectrum, frozen spectrum, free-field) under three movement conditions (no movement, head rotations over the yaw axis and over the pitch axis). Localization performance was assessed using three metrics: lateral and polar precision error and front-back confusion rate. Analysis through mixed-effects models showed that even small yaw rotations provide a remarkable decrease in front-back confusion rate, whereas pitch rotations did not show much of an effect. Furthermore, MSS cues improved localization performance even in the presence of dITD cues. However, performance was similar between stimuli with and without dMSS cues. This indicates that human listeners utilize the MSS cues before the head moves, but do not rely on dMSS cues to localize sounds when utilizing small head movements.
Keywords: A1 Journal article; Psychology; Condensed Matter Theory (CMT); Engineering Management (ENM)
DOI: 10.3389/FNINS.2023.1027827
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“Towards modelling active sound localisation based on Bayesian inference in a static environment”. McLachlan G, Majdak P, Reijniers J, Peremans H, Acta Acustica 5, 45 (2021). http://doi.org/10.1051/AACUS/2021039
Abstract: Over the decades, Bayesian statistical inference has become a staple technique for modelling human multisensory perception. Many studies have successfully shown how sensory and prior information can be combined to optimally interpret our environment. Because of the multiple sound localisation cues available in the binaural signal, sound localisation models based on Bayesian inference are a promising way of explaining behavioural human data. An interesting aspect is the consideration of dynamic localisation cues obtained through self-motion. Here we provide a review of the recent developments in modelling dynamic sound localisation with a particular focus on Bayesian inference. Further, we describe a theoretical Bayesian framework capable to model dynamic and active listening situations in humans in a static auditory environment. In order to demonstrate its potential in future implementations, we provide results from two examples of simplified versions of that framework.
Keywords: A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT)
DOI: 10.1051/AACUS/2021039
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“Boosting Monte Carlo simulations of spin glasses using autoregressive neural networks”. McNaughton B, Milošević, MV, Perali A, Pilati S, Physical Review E 101, 053312 (2020). http://doi.org/10.1103/PHYSREVE.101.053312
Abstract: The autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after they have learned a probability distribution from a dataset, they allow exact and efficient sampling of typical system configurations. Here we employ a neural autoregressive distribution estimator (NADE) to boost Markov chain Monte Carlo (MCMC) simulations of a paradigmatic classical model of spin-glass theory, namely, the two-dimensional Edwards-Anderson Hamiltonian. We show that a NADE can be trained to accurately mimic the Boltzmann distribution using unsupervised learning from system configurations generated using standard MCMC algorithms. The trained NADE is then employed as smart proposal distribution for the Metropolis-Hastings algorithm. This allows us to perform efficient MCMC simulations, which provide unbiased results even if the expectation value corresponding to the probability distribution learned by the NADE is not exact. Notably, we implement a sequential tempering procedure, whereby a NADE trained at a higher temperature is iteratively employed as proposal distribution in a MCMC simulation run at a slightly lower temperature. This allows one to efficiently simulate the spin-glass model even in the low-temperature regime, avoiding the divergent correlation times that plague MCMC simulations driven by local-update algorithms. Furthermore, we show that the NADE-driven simulations quickly sample ground-state configurations, paving the way to their future utilization to tackle binary optimization problems.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
Times cited: 15
DOI: 10.1103/PHYSREVE.101.053312
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“Causes and consequences of ordering and dynamic phases of confined vortex rows in superconducting nanostripes”. McNaughton B, Pinto N, Perali A, Milošević, MV, Nanomaterials 12, 4043 (2022). http://doi.org/10.3390/NANO12224043
Abstract: Understanding the behaviour of vortices under nanoscale confinement in superconducting circuits is important for the development of superconducting electronics and quantum technologies. Using numerical simulations based on the Ginzburg-Landau theory for non-homogeneous superconductivity in the presence of magnetic fields, we detail how lateral confinement organises vortices in a long superconducting nanostripe, presenting a phase diagram of vortex configurations as a function of the stripe width and magnetic field. We discuss why the average vortex density is reduced and reveal that confinement influences vortex dynamics in the dissipative regime under sourced electrical current, mapping out transitions between asynchronous and synchronous vortex rows crossing the nanostripe as the current is varied. Synchronous crossings are of particular interest, since they cause single-mode modulations in the voltage drop along the stripe in a high (typically GHz to THz) frequency range.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 5.3
Times cited: 2
DOI: 10.3390/NANO12224043
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“Terahertz magneto-optical properties of bi- and tri-layer graphene”. Mei H, Xu W, Wang C, Yuan H, Zhang C, Ding L, Zhang J, Deng C, Wang Y, Peeters FM, Journal of physics : condensed matter 30, 175701 (2018). http://doi.org/10.1088/1361-648X/AAB81D
Abstract: Magneto-optical (MO) properties of bi- and tri-layer graphene are investigated utilizing terahertz time-domain spectroscopy (THz TDS) in the presence of a strong magnetic field at room-temperature. In the Faraday configuration and applying optical polarization measurements, we measure the real and imaginary parts of the longitudinal and transverse MO conductivities of different graphene samples. The obtained experimental data fits very well with the classical MO Drude formula. Thus, we are able to obtain the key sample and material parameters of bi- and tri-layer graphene, such as the electron effective mass, the electronic relaxation time and the electron density. It is found that in high magnetic fields the electronic relaxation time tau for bi- and tri-layer graphene increases with magnetic field B roughly in a form tau similar to B-2. Most importantly, we obtain the electron effective mass for bi- and tri-layer graphene at room-temperature under non-resonant conditions. This work shows how the advanced THz MO techniques can be applied for the investigation into fundamental physics properties of atomically thin 2D electronic systems.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 11
DOI: 10.1088/1361-648X/AAB81D
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“Spin textures in chiral magnetic monolayers with suppressed nearest-neighbor exchange”. Menezes RM, de Souza Silva CC, Milošević, MV, Physical Review B 101, 214429 (2020). http://doi.org/10.1103/PHYSREVB.101.214429
Abstract: High tunability of two-dimensional magnetic materials (by strain, gating, heterostructuring, or otherwise) provides unique conditions for studying versatile magnetic properties and controlling emergent magnetic phases. Expanding the scope of achievable magnetic phenomena in such materials is important for both fundamental and technological advances. Here we perform atomistic spin-dynamics simulations to explore the (chiral) magnetic phases of atomic monolayers in the limit of suppressed first-neighbors exchange interaction. We report the rich phase diagram of exotic magnetic configurations, obtained for both square and honeycomb lattice symmetries, comprising coexistence of ferromagnetic and antiferromagnetic spin cycloids, as well as multiple types of magnetic skyrmions. We perform a minimum-energy path analysis for the skyrmion collapse to evaluate the stability of such topological objects and reveal that magnetic monolayers could be good candidates to host the antiferromagnetic skyrmions that are experimentally evasive to date.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 1
DOI: 10.1103/PHYSREVB.101.214429
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“Deflection of ferromagnetic and antiferromagnetic skyrmions at heterochiral interfaces”. Menezes RM, Mulkers J, de Souza Silva CC, Milošević, MV, Physical review B 99, 104409 (2019). http://doi.org/10.1103/PHYSREVB.99.104409
Abstract: Devising magnetic nanostructures with spatially heterogeneous Dzyaloshinskii-Moriya interaction (DMI) is a promising pathway toward advanced confinement and control of magnetic skyrmions in potential devices. Here we discuss theoretically how a skyrmion interacts with a heterochiral interface using micromagnetic simulations and analytic arguments. We show that a heterochiral interface deflects the trajectory of ferromagnetic (FM) skyrmions, and that the extent of such deflection is tuned by the applied spin-polarized current and the difference in DMI across the interface. Further, we show that this deflection is characteristic of the FM skyrmion, and it is completely absent in the antiferromagnetic (AFM) case. In turn, we reveal that the AFM skyrmion achieves much higher velocities than its FM counterpart, yet experiences far stronger confinement in nanoengineered heterochiral tracks, which reinforces AFM skyrmions as a favorable choice for skyrmion-based devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 19
DOI: 10.1103/PHYSREVB.99.104409
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“Manipulation of magnetic skyrmions by superconducting vortices in ferromagnet-superconductor heterostructures”. Menezes RM, Neto JFS, de Souza Silva CC, Milošević, MV, Physical review B 100, 014431 (2019). http://doi.org/10.1103/PHYSREVB.100.014431
Abstract: Dynamics of magnetic skyrmions in hybrid ferromagnetic films harbors interesting physical phenomena and holds promise for technological applications. In this work, we discuss the behavior of magnetic skyrmions when coupled to superconducting vortices in a ferromagnet-superconductor heterostructure. We use numerical simulations and analytic arguments within London and Thiele formalisms to reveal broader possibilities for manipulating the skyrmion-vortex dynamic correlations in the hybrid system, that are not possible in its separated constituents. We explore the thresholds of particular dynamic phases, and quantify the phase diagram as a function of the relevant material parameters, applied current, and induced magnetic torques. Finally, we demonstrate the broad and precise tunability of the skyrmion Hall angle in the presence of vortices, with respect to currents applied to either or both the superconductor and the ferromagnet within the heterostructure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PHYSREVB.100.014431
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“Tailoring high-frequency magnonics in monolayer chromium trihalides”. Menezes RM, Šabani D, Bacaksiz C, de Souza Silva CC, Milošević, MV, 2D materials 9, 025021 (2022). http://doi.org/10.1088/2053-1583/ac5bf3
Abstract: Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr<sub>3</sub>and CrI<sub>3</sub>, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 5.5
DOI: 10.1088/2053-1583/ac5bf3
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“Self-assembled vortex crystals induced by inhomogeneous magnetic textures”. Menezes RM, Sardella E, Cabral LRE, de Souza Silva CC, Journal of physics : condensed matter 31, 175402 (2019). http://doi.org/10.1088/1361-648X/AB035A
Abstract: We investigate the self-assembly of vortices in a type-II superconducting disk subjected to highly nonuniform confining potentials produced by inhomogeneous magnetic textures. Using a series of numerical experiments performed within the Ginzburg–Landau theory, we show that vortices can arrange spontaneously in highly nonuniform, defect-free crystals, reminiscent of conformal lattices, even though the strict conditions for the conformal crystal are not fulfilled. These results contradict continuum-limit theory, which predicts that the order of a nonuniform crystal is unavoidably frustrated by the presence of topological defects. By testing different cooling routes of the superconductor, we observed several different self-assembled configurations, each of which corresponding to one in a set of allowed conformal transformations, which depends on the magnetic and thermal histories of the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1088/1361-648X/AB035A
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“Free energy and orientational phase transition in solid C60”. Michel KH, Zeitschrift für Physik: B 88, 71 (1992). http://doi.org/10.1007/BF01573839
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 33
DOI: 10.1007/BF01573839
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“Molecular structure and orientational ordering in solid C60”. Michel KH, The journal of chemical physics 97, 5155 (1992). http://doi.org/10.1063/1.463813
Abstract: A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.952
Times cited: 20
DOI: 10.1063/1.463813
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“Sequence of orientational phase transitions in solid C60”. Michel KH, Chemical physics letters 193, 478 (1992). http://doi.org/10.1016/0009-2614(92)85835-X
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.897
Times cited: 14
DOI: 10.1016/0009-2614(92)85835-X
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“Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations”. Michel KH, Çakir D, Sevik C, Peeters FM, Physical review B 95, 125415 (2017). http://doi.org/10.1103/PHYSREVB.95.125415
Abstract: The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PHYSREVB.95.125415
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“Orientation fluctuations, diffuse scattering and orientational order in solid C60”. Michel KH, Copley JRD World Scientific, Singapore, page 381 (1996).
Keywords: H3 Book chapter; Condensed Matter Theory (CMT)
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