“Biaxial strain tuning of exciton energy and polarization in monolayer WS2”. Kourmoulakis G, Michail A, Paradisanos I, Marie X, Glazov MM, Jorissen B, Covaci L, Stratakis E, Papagelis K, Parthenios J, Kioseoglou G, Applied Physics Letters 123 (2023). http://doi.org/10.1063/5.0167724
Abstract: We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of −130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation, we measure a monotonic decrease in the circular polarization degree under the applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from the biaxial strain. The analysis shows that the suppression of the circular polarization degree under the biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction.
Keywords: A1 Journal Article; Condensed Matter Theory (CMT) ;
Impact Factor: 4
DOI: 10.1063/5.0167724
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“Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂, heterobilayer”. Conti S, Chaves A, Pandey T, Covaci L, Peeters FM, Neilson D, Milošević, MV, Nanoscale , 1 (2023). http://doi.org/10.1039/D3NR01183F
Abstract: We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 6.7
Times cited: 1
DOI: 10.1039/D3NR01183F
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“Comparative analysis of tight-binding models for transition metal dichalcogenides”. Jorissen B, Covaci L, Partoens B, SciPost physics core 7, 004 (2024). http://doi.org/10.21468/SCIPOSTPHYSCORE.7.1.004
Abstract: We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
DOI: 10.21468/SCIPOSTPHYSCORE.7.1.004
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“Dynamic and static phases of vortices under an applied drive in a superconducting stripe with an array of weak links”. Berdiyorov GR, de Romaguera ARC, Milošević, MV, Doria MM, Covaci L, Peeters FM, European physical journal : B : condensed matter and complex systems 85, 130 (2012). http://doi.org/10.1140/epjb/e2012-30013-7
Abstract: Static and dynamic properties of superconducting vortices in a superconducting stripe with a periodic array of weakly-superconducting (or normal metal) regions are studied in the presence of external magnetic and electric fields. The time-dependent Ginzburg-Landau theory is used to describe the electronic transport, where the anisotropy is included through the spatially-dependent critical temperature T-c. Superconducting vortices penetrating into the weak-superconducting region with smaller T-c are more mobile than the ones in the strong superconducting regions. We observe periodic entrance and exit of vortices which reside in the weak link for some short interval. The mobility of the weakly-pinned vortices can be reduced by increasing the uniform applied magnetic field leading to distinct features in the voltage vs. magnetic field response of the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.461
Times cited: 32
DOI: 10.1140/epjb/e2012-30013-7
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“Evidence of flat bands and correlated states in buckled graphene superlattices”. Mao J, Milovanović, SP, Andelkovic M, Lai X, Cao Y, Watanabe K, Taniguchi T, Covaci L, Peeters FM, Geim AK, Jiang Y, Andrei EY, Nature 584, 215 (2020). http://doi.org/10.1038/S41586-020-2567-3
Abstract: Two-dimensional atomic crystals can radically change their properties in response to external influences, such as substrate orientation or strain, forming materials with novel electronic structure(1-5). An example is the creation of weakly dispersive, 'flat' bands in bilayer graphene for certain 'magic' angles of twist between the orientations of the two layers(6). The quenched kinetic energy in these flat bands promotes electron-electron interactions and facilitates the emergence of strongly correlated phases, such as superconductivity and correlated insulators. However, the very accurate fine-tuning required to obtain the magic angle in twisted-bilayer graphene poses challenges to fabrication and scalability. Here we present an alternative route to creating flat bands that does not involve fine-tuning. Using scanning tunnelling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically flat substrate can be forced to undergo a buckling transition(7-9), resulting in a periodically modulated pseudo-magnetic field(10-14), which in turn creates a 'post-graphene' material with flat electronic bands. When we introduce the Fermi level into these flat bands using electrostatic doping, we observe a pseudogap-like depletion in the density of states, which signals the emergence of a correlated state(15-17). This buckling of two-dimensional crystals offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat bands. Buckled monolayer graphene superlattices are found to provide an alternative to twisted bilayer graphene for the study of flat bands and correlated states in a carbon-based material.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 64.8
Times cited: 109
DOI: 10.1038/S41586-020-2567-3
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“Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization”. Pandey T, Covaci L, Peeters FM, Carbon 171, 551 (2021). http://doi.org/10.1016/J.CARBON.2020.09.028
Abstract: The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 15
DOI: 10.1016/J.CARBON.2020.09.028
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“Double moiré, with a twist : supermoiré, in encapsulated graphene”. Andelkovic M, Milovanović, SP, Covaci L, Peeters FM, Nano Letters 20, 979 (2020). http://doi.org/10.1021/ACS.NANOLETT.9B04058
Abstract: A periodic spatial modulation, as created by a moire pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with the top and bottom hBN layers experiences two interfering moire patterns, resulting in a so-called supermoire (SM). This leads to a lattice and electronic spectrum reconstruction. A geometrical construction of the nonrelaxed SM patterns allows us to indicate qualitatively the induced changes in the electronic properties and to locate the SM features in the density of states and in the conductivity. To emphasize the effect of lattice relaxation, we report band gaps at all Dirac-like points in the hole doped part of the reconstructed spectrum, which are expected to be enhanced when including interaction effects. Our result is able to distinguish effects due to lattice relaxation and due to the interfering SM and provides a clear picture on the origin of recently experimentally observed effects in such trilayer heterostuctures.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 10.8
Times cited: 48
DOI: 10.1021/ACS.NANOLETT.9B04058
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“Quantum rotor in nanostructured superconductors”. Lin S-H, Milošević, MV, Covaci L, Janko B, Peeters FM, Scientific reports 4, 4542 (2014). http://doi.org/10.1038/srep04542
Abstract: Despite its apparent simplicity, the idealized model of a particle constrained to move on a circle has intriguing dynamic properties and immediate experimental relevance. While a rotor is rather easy to set up classically, the quantum regime is harder to realize and investigate. Here we demonstrate that the quantum dynamics of quasiparticles in certain classes of nanostructured superconductors can be mapped onto a quantum rotor. Furthermore, we provide a straightforward experimental procedure to convert this nanoscale superconducting rotor into a regular or inverted quantum pendulum with tunable gravitational field, inertia, and drive. We detail how these novel states can be detected via scanning tunneling spectroscopy. The proposed experiments will provide insights into quantum dynamics and quantum chaos.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.259
Times cited: 4
DOI: 10.1038/srep04542
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“Strong gate-tunability of flat bands in bilayer graphene due to moiré, encapsulation between hBN monolayers”. Smeyers R, Milošević, MV, Covaci L, Nanoscale 15, 4561 (2023). http://doi.org/10.1039/D2NR07171A
Abstract: When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moire pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moire stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moire-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moire mini-band in width against the moire-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 6.7
DOI: 10.1039/D2NR07171A
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“Breakdown of universal scaling for nanometer-sized bubbles in graphene”. Villarreal R, Lin P-C, Faraji F, Hassani N, Bana H, Zarkua Z, Nair MN, Tsai H-C, Auge M, Junge F, Hofsaess HC, De Gendt S, De Feyter S, Brems S, Ahlgren EH, Neyts EC, Covaci L, Peeters FM, Neek-Amal M, Pereira LMC, Nano Letters 21, 8103 (2021). http://doi.org/10.1021/ACS.NANOLETT.1C02470
Abstract: We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 12.712
Times cited: 24
DOI: 10.1021/ACS.NANOLETT.1C02470
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“Composite super-moiré, lattices in double-aligned graphene heterostructures = Composite super-moire lattices in double-aligned graphene heterostructures”. Wang Z, Wang YB, Yin J, Tovari E, Yang Y, Lin L, Holwill M, Birkbeck J, Perello DJ, Xu S, Zultak J, Gorbachev RV, Kretinin AV, Taniguchi T, Watanabe K, Morozov SV, Andelkovic M, Milovanović, SP, Covaci L, Peeters FM, Mishchenko A, Geim AK, Novoselov KS, Fal'ko VI, Knothe A, Woods CR, Science Advances 5, eaay8897 (2019). http://doi.org/10.1126/SCIADV.AAY8897
Abstract: When two-dimensional (2D) atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals may influence each other's properties. Of particular interest is when the two crystals closely match and a moire pattern forms, resulting in modified electronic and excitonic spectra, crystal reconstruction, and more. Thus, moire patterns are a viable tool for controlling the properties of 2D materials. However, the difference in periodicity of the two crystals limits the reconstruction and, thus, is a barrier to the low-energy regime. Here, we present a route to spectrum reconstruction at all energies. By using graphene which is aligned to two hexagonal boron nitride layers, one can make electrons scatter in the differential moire pattern which results in spectral changes at arbitrarily low energies. Further, we demonstrate that the strength of this potential relies crucially on the atomic reconstruction of graphene within the differential moire super cell.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Times cited: 71
DOI: 10.1126/SCIADV.AAY8897
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“Proximity effect and Josephson current in clean strong/weak/strong superconducting trilayers”. Covaci L, Marsiglio F, Physical Review B 73, 014503 (2006). http://doi.org/10.1103/PhysRevB.73.014503
Abstract: Recent measurements of the Josephson critical current through LSCO/LCO/LSCO thin films showed an unusually large proximity effect. Using the Bogoliubov-de Gennes equations for a tight-binding Hamiltonian we describe the proximity effect in weak links between a superconductor with critical temperature T-c and one with critical temperature T-c('), where T-c > T-c('). The weak link (N-') is therefore a superconductor above its own critical temperature and the superconducting regions are considered to have either s-wave or d-wave symmetry. We note that the proximity effect is enhanced due to the presence of superconducting correlations in the weak link. The dc Josephson current is calculated, and we obtain a nonzero value for temperatures greater than T-c(') for sizes of the weak links that can be almost an order of magnitude greater than the conventional coherence length. Considering pockets of superconductivity in the N-' layer, we show that this can lead to an even larger effect on the Josephson critical current by effectively shortening the weak link.
Keywords: A1 Journal article
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.73.014503
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“Majorana fermion states and fractional flux periodicity in mesoscopic d-wave superconducting loops with spin-orbit interaction”. Zha G-Q, Covaci L, Peeters FM, Zhou S-P, Physical review : B : condensed matter and materials physics 90, 014522 (2014). http://doi.org/10.1103/PhysRevB.90.014522
Abstract: We numerically investigate the spin-orbit (SO) coupling effect on the magnetic flux evolution of energy and supercurrent in mesoscopic d-wave superconducting loops by solving the spin-generalized Bogoliubov-de Gennes equations self-consistently. It is found that the energy spectrum splits when the SO interaction is involved and the Majorana zero mode can be realized in the [100] edges of square systems for an appropriate SO coupling strength. Superconducting phase transitions appear when the energy gap closes, accompanied by energy jumps between different energy parabolas in the ground state, which provides a possible mechanism to support fractional flux periodicity of supercurrent. Moreover, in the case of rectangular loops with SO coupling, the jumps of the ground-state energy gradually disappear by increasing the ratio of length to height of the sample, and a paramagnetic response with opposite direction of the screening current around zero flux value can occur in such systems.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PhysRevB.90.014522
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“Position-dependent effect of non-magnetic impurities on superconducting properties of nanowires”. Zhang L-F, Covaci L, Peeters FM, Europhysics letters 109, 17010 (2015). http://doi.org/10.1209/0295-5075/109/17010
Abstract: Anderson's theorem states that non-magnetic impurities do not change the bulk properties of conventional superconductors. However, as the dimensionality is reduced, the effect of impurities becomes more significant. Here we investigate superconducting nanowires with diameter comparable to the Fermi wavelength $\lambda_F$ (which is less than the superconducting coherence length) by using a microscopic description based on the Bogoliubov-de Gennes method. We find that: 1) impurities strongly affect the superconducting properties, 2) the effect is impurity position dependent, and 3) it exhibits opposite behavior for resonant and off-resonant wire widths. We show that this is due to the interplay between the shape resonances of the order parameter and the subband energy spectrum induced by the lateral quantum confinement. These effects can be used to manipulate the Josephson current, filter electrons by subband and investigate the symmetries of the superconducting subband gaps.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.957
Times cited: 7
DOI: 10.1209/0295-5075/109/17010
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“Tomasch effect in nanoscale superconductors”. Zhang L-F, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 91, 024508 (2015). http://doi.org/10.1103/PhysRevB.91.024508
Abstract: The Tomasch effect (TE) is due to quasiparticle interference (QPI) as induced by a nonuniform superconducting order parameter, which results in oscillations in the density of states (DOS) at energies above the superconducting gap. Quantum confinement in nanoscale superconductors leads to an inhomogenerous distribution of the Cooperpair condensate, which, as we found, triggers the manifestation of a new TE. We investigate the electronic structure of nanoscale superconductors by solving the Bogoliubov-de Gennes (BdG) equations self-consistently and describe the TE determined by two types of processes, involving two-or three-subband QPIs. Both types of QPIs result in additional BCS-like Bogoliubov-quasiparticles and BCS-like energy gaps leading to oscillations in the DOS and modulated wave patterns in the local density of states. These effects are strongly related to the symmetries of the system. A reduced 4 x 4 inter-subband BdG Hamiltonian is established in order to describe analytically the TE of two-subband QPIs. Our study is relevant to nanoscale superconductors, either nanowires or thin films, Bose-Einsten condensates, and confined systems such as two-dimensional electron gas interface superconductivity.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 6
DOI: 10.1103/PhysRevB.91.024508
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“Electronic properties of emergent topological defects in chiral p-wave superconductivity”. Zhang L, Fernández Becerra V, Covaci L, Milošević, MV, Physical review B 94, 024520 (2016). http://doi.org/10.1103/PhysRevB.94.024520
Abstract: Chiral p-wave superconductors in applied magnetic field can exhibit more complex topological defects than just conventional superconducting vortices, due to the two-component order parameter (OP) and the broken time-reversal symmetry. We investigate the electronic properties of those exotic states, some of which contain clusters of one-component vortices in chiral components of the OP and/or exhibit skyrmionic character in the relative OP space, all obtained as a self-consistent solution of the microscopic Bogoliubov-de Gennes equations. We reveal the link between the local density of states (LDOS) of the novel topological states and the behavior of the chiral domain wall between the OP components, enabling direct identification of those states in scanning tunneling microscopy. For example, a skyrmion always contains a closed chiral domain wall, which is found to be mapped exactly by zero-bias peaks in LDOS. Moreover, the LDOS exhibits electron-hole asymmetry, which is different from the LDOS of conventional vortex states with same vorticity. Finally, we present the magnetic field and temperature dependence of the properties of a skyrmion, indicating that this topological defect can be surprisingly large in size, and can be pinned by an artificially indented nonsuperconducting closed path in the sample. These features are expected to facilitate the experimental observation of skyrmionic states, thereby enabling experimental verification of chirality in emerging superconducting materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 27
DOI: 10.1103/PhysRevB.94.024520
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“Topologically protected moiré, exciton at a twist-boundary in a van der Waals heterostructure”. Chaves A, Covaci L, Peeters FM, Milošević, MV, 2D materials 9, 025012 (2022). http://doi.org/10.1088/2053-1583/ac529d
Abstract: A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 5.5
Times cited: 3
DOI: 10.1088/2053-1583/ac529d
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“DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder”. Andelkovic M, Covaci L, Peeters FM, Physical review materials 2, 034004 (2018). http://doi.org/10.1103/PHYSREVMATERIALS.2.034004
Abstract: The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 27
DOI: 10.1103/PHYSREVMATERIALS.2.034004
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“Field effect on surface states in a doped Mott-insulator thin film”. Esfahani DN, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 87, 035131 (2013). http://doi.org/10.1103/PhysRevB.87.035131
Abstract: Surface effects of a doped thin film made of a strongly correlated material are investigated both in the absence and presence of a perpendicular electric field. We use an inhomogeneous Gutzwiller approximation for a single-band Hubbard model in order to describe correlation effects. For low doping, the bulk value of the quasiparticle weight is recovered exponentially deep into the slab, but with increasing doping, additional Friedel oscillations appear near the surface. We show that the inverse correlation length has a power-law dependence on the doping level. In the presence of an electrical field, considerable changes in the quasiparticle weight can be realized throughout the system. We observe a large difference (as large as five orders of magnitude) in the quasiparticle weight near the opposite sides of the slab. This effect can be significant in switching devices that use the surface states for transport. DOI: 10.1103/PhysRevB.87.035131
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 4
DOI: 10.1103/PhysRevB.87.035131
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“Nanoengineered nonuniform strain in graphene using nanopillars”. Neek-Amal M, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 86, 041405 (2012). http://doi.org/10.1103/PhysRevB.86.041405
Abstract: Recent experiments showed that nonuniform strain can be produced by depositing graphene over pillars. We employed atomistic calculations to study the nonuniform strain and the induced pseudomagnetic field in graphene on top of nanopillars. By decreasing the distance between the nanopillars a complex distribution for the pseudomagnetic field can be generated. Furthermore, we performed tight-binding calculations of the local density of states (LDOS) by using the relaxed graphene configuration obtained from atomistic calculations. We find that the quasiparticle LDOS are strongly modified near the pillars, both at low energies showing sublattice polarization and at high energies showing shifts of the van Hove singularity. Our study shows that changing the specific pattern of the nanopillars allows us to create a desired shape of the pseudomagnetic field profile while the LDOS maps provide an input for experimental verification by scanning tunneling microscopy.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 51
DOI: 10.1103/PhysRevB.86.041405
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“Ballistic electron channels including weakly protected topological states in delaminated bilayer graphene”. Lane TLM, Andelkovic M, Wallbank JR, Covaci L, Peeters FM, Fal'ko VI, Physical review B 97, 045301 (2018). http://doi.org/10.1103/PHYSREVB.97.045301
Abstract: <script type='text/javascript'>document.write(unpmarked('We show that delaminations in bilayer graphene (BLG) with electrostatically induced interlayer symmetry can provide one with ballistic channels for electrons with energies inside the electrostatically induced BLG gap. These channels are formed by a combination of valley-polarized evanescent states propagating along the delamination edges (which persist in the presence of a strong magnetic field) and standing waves bouncing between them inside the delaminated region (in a strong magnetic field, these transform into Landau levels in the monolayers). For inverted stackings in BLGs on the left and right of the delamination (AB-2ML-BA or BA-2ML-AB, where 2ML indicates two decoupled monolayers of graphene), the lowest-energy ballistic channels are gapless, have linear dispersion, and appear to be weakly topologically protected. When BLG stackings on both sides of the delamination are the same (AB-2ML-AB or BA-2ML-BA), the lowest-energy ballistic channels are gapped, with a gap epsilon(g) scaling as epsilon(g) alpha W-1 with delamination width and epsilon(g) alpha delta(-1) with the on-layer energy difference in the delaminated part of the structure. Depending on the width, delaminations may also support several \u0022higher-energy\u0022 waveguide modes. Our results are based on both the analytical study of the wave matching of Dirac states and tight-binding model calculations, and we analyze in detail the dependence of the delamination spectrum on the electrostatic conditions in the structure, such as the vertical displacement field.'));
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 11
DOI: 10.1103/PHYSREVB.97.045301
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“Disordered graphene Josephson junctions”. Muñoz WA, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 91, 054506 (2015). http://doi.org/10.1103/PhysRevB.91.054506
Abstract: A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PhysRevB.91.054506
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“Holstein polaron: The effect of coupling to multiple-phonon modes”. Covaci L, Berciu M, Epl 80, 67001 (2007). http://doi.org/10.1209/0295-5075/80/67001
Abstract: We investigate the effects of coupling to multiple-phonon modes on the properties of a Holstein polaron. To this end, we generalize the Momentum Average approximations MA((0)) and MA((1)) to deal with multiple-phonon modes. As for a single-phonon mode, these approximations are found to be numerically very efficient. They become exact for very weak or very strong couplings, and are highly accurate in the intermediate regimes, e.g. the spectral weights obey exactly the first six, respectively eight, sum rules. Our results show that the effect on ground-state properties is cumulative in nature. As a result, if the effective coupling to one mode is much larger than to all the others, this mode effectively determines the ground-state properties. However, even very weak coupling to a second phonon mode has important non-perturbational effects on the higher-energy spectrum, in particular on the dispersion and the phonon statistics of the polaron band. This has important consequences on the analysis and interpretation of data for real materials.
Keywords: A1 Journal article
Impact Factor: 1.957
Times cited: 9
DOI: 10.1209/0295-5075/80/67001
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“Quantum mechanics of spin transfer in coupled electron-spin chains”. Kim W, Covaci L, Dogan F, Marsiglio F, Epl 79, 67004 (2007). http://doi.org/10.1209/0295-5075/79/67004
Abstract: The manner in which spin-polarized electrons interact with a magnetized thin film is currently described by a semi-classical approach. This in turn provides our present understanding of the spin transfer, or spin torque phenomenon. However, spin is an intrinsically quantum-mechanical quantity. Here, we make the first strides towards a fully quantum-mechanical description of spin transfer through spin currents interacting with a Heisenberg-coupled spin chain. Because of quantum entanglement, this requires a formalism based on the density matrix approach. Our description illustrates how individual spins in the chain time-evolve as a result of spin transfer.
Keywords: A1 Journal article
Impact Factor: 1.957
Times cited: 3
DOI: 10.1209/0295-5075/79/67004
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“Surface correlation effects in two-band strongly correlated slabs”. Nasr Esfahani D, Covaci L, Peeters FM, Journal of physics : condensed matter 26, 075601 (2014). http://doi.org/10.1088/0953-8984/26/7/075601
Abstract: Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/ center to center/ surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 1
DOI: 10.1088/0953-8984/26/7/075601
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“Strain fields in graphene induced by nanopillar mesh”. Milovanović, SP, Covaci L, Peeters FM, Journal of applied physics 125, 082534 (2019). http://doi.org/10.1063/1.5074182
Abstract: The mechanical and electronic properties of a graphene membrane placed on top of a triangular superlattice of nanopillars are investigated. We use molecular dynamics simulations to access the deformation fields and the tight-binding approaches to calculate the electronic properties. Ripples form in the graphene layer that span across the unit cell, connecting neighboring pillars, in agreement with recent experiments. We find that the resulting pseudo-magnetic field (PMF) varies strongly across the unit cell. We investigate the dependence of PMF on unit cell boundary conditions, height of the pillars, and the strength of the van der Waals interaction between graphene and the substrate. We find direct correspondence with typical experiments on pillars, showing intrinsic “slack” in the graphene membrane. PMF values are confirmed by the local density of states calculations performed at different positions of the unit cell showing pseudo-Landau levels with varying spacings. Our findings regarding the relaxed membrane configuration and the induced strains are transferable to other flexible 2D membranes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 9
DOI: 10.1063/1.5074182
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“Electric-field-induced shift of the Mott metal-insulator transition in thin films”. Nasr Esfahani D, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 85, 085110 (2012). http://doi.org/10.1103/PhysRevB.85.085110
Abstract: The ground-state properties of a paramagnetic Mott insulator at half-filling are investigated in the presence of an external electric field using the inhomogeneous Gutzwiller approximation for a single-band Hubbard model in a slab geometry. We find that the metal-insulator transition is shifted toward higher Hubbard repulsions by applying an electric field perpendicular to the slab. The main reason is the accumulation of charges near the surface. The spatial distribution of site-dependent quasiparticle weight shows that it is maximal in a few layers beneath the surface, while the central sites where the field is screened have a very low quasiparticle weight. Our results show that above a critical-field value, states near the surface will be metallic, while the bulk quasiparticle weight is extremely suppressed but never vanishing, even for large Hubbard repulsions above the bulk zero-field critical value. Below the critical-field value, our results hint toward an insulating state in which the electric field is totally screened and the slab is again at half-filling.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PhysRevB.85.085110
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“Adatoms and Anderson localization in graphene”. García JH, Uchoa B, Covaci L, Rappoport TG, Physical review : B : condensed matter and materials physics 90, 085425 (2014). http://doi.org/10.1103/PhysRevB.90.085425
Abstract: We address the nature of the disordered state that results from the adsorption of adatoms in graphene. For adatoms that sit at the center of the honeycomb plaquette, as in the case of most transition metals, we show that the ones that form a zero-energy resonant state lead to Anderson localization in the vicinity of the Dirac point. Among those, we show that there is a symmetry class of adatoms where Anderson localization is suppressed, leading to an exotic metallic state with large and rare charge droplets, that localizes only at the Dirac point. We identify the experimental conditions for the observation of the Anderson transition for adatoms in graphene.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.90.085425
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“Time-dependent investigation of charge injection in a quantum dot containing one electron”. de Sousa JS, Covaci L, Peeters FM, Farias GA, Journal of applied physics 112, 093705 (2012). http://doi.org/10.1063/1.4759292
Abstract: The interaction of an injected electron towards a quantum dot (QD) containing a single confined electron is investigated using a flexible time-dependent quantum mechanics formalism, which allows both electrons to move and undergo quantum transitions. Different scenarios combining quantum dot dimensions, dielectric constant, injected wave packet energy, and width were explored, and our main results are: (i) due to the large characteristic transitions times between the confined state in the quantum dot and the delocalized state in the continuum, it is relatively difficult to ionize the occupied QD by Coulomb interaction solely and (ii) the charging state of the quantum dot can be sensed by direct injection of charges. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4759292]
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 1
DOI: 10.1063/1.4759292
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“Majorana zero-energy modes and spin current evolution in mesoscopic superconducting loop systems with spin-orbit interaction”. Zha G-Q, Covaci L, Peeters FM, Zhou S-P, Physical review : B : condensed matter and materials physics 92, 094516 (2015). http://doi.org/10.1103/PhysRevB.92.094516
Abstract: The Majorana zero modes and persistent spin current in mesoscopic d-wave-superconducting loops with spin-orbit (SO) interaction are investigated by numerically solving the spin-generalized Bogoliubov-de Gennes equations self-consistently. For some appropriate strength of the SO coupling, Majorana zero-energy states and sharp jumps of the spin-polarized currents can be observed when the highest energy levels cross the Fermi energy in the spectrum, leading to spin currents with opposite chirality flowing near the inner and outer edges of the sample. When the threaded magnetic flux turns on, four flux-dependent patterns of the persistent spin current with step-like features show up, accompanied by Majorana edge modes at flux values where the energy gap closes. Moreover, the Majorana zero mode is highly influenced by the direction of the Zeeman field. A finite in-plane field can lead to the gap opening since the inversion symmetry is broken. Remarkably, multiple Majorana zero-energy states occur in the presence of an out-of-plane field h(z), and the number of steps in the spin current evolution can be effectively tuned by the field strength due to the shift of Majorana zero modes. Finally, when the loop sample contains surface indentation defects, zero-energy modes can always show up in the presence of an appropriate h(z). Interestingly, multiple Majorana states may be present in the system with a corner defect even if h(z) = 0.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 11
DOI: 10.1103/PhysRevB.92.094516
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