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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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“Multifaceted impact of a surface step on superconductivity in atomically thin films”. Zhang L-F, Flammia L, Covaci L, Perali A, Milošević, MV, Physical review B 96, 104509 (2017). http://doi.org/10.1103/PHYSREVB.96.104509
Abstract: Recent experiments show that an atomic step on the surface of atomically thin metallic films can strongly affect electronic transport. Here we reveal multiple and versatile effects that such a surface step can have on superconductivity in ultrathin films. By solving the Bogoliubov-de Gennes equations self-consistently in this regime, where quantum confinement dominates the emergent physics, we show that the electronic structure is profoundly modified on the two sides of the step, as is the spatial distribution of the superconducting order parameter and its dependence on temperature and electronic gating. Furthermore, the surface step changes nontrivially the transport properties both in the proximity-induced superconducting pair correlations and the Josephson effect, depending on the step height. These results offer a new route to tailor superconducting circuits and design atomically thin heterojunctions made of one same material.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PHYSREVB.96.104509
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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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“Topological phase transitions in small mesoscopic chiral p-wave superconductors”. Zhang L-F, Covaci L, Milošević, MV, Physical review B 96, 224512 (2017). http://doi.org/10.1103/PHYSREVB.96.224512
Abstract: <script type='text/javascript'>document.write(unpmarked('Spin-triplet chiral p-wave superconductivity is typically described by a two-component order parameter, and as such is prone to unique emergent effects when compared to the standard single-component superconductors. Here we present the equilibrium phase diagram for small mesoscopic chiral p-wave superconducting disks in the presence of magnetic field, obtained by solving the microscopic Bogoliubov-de Gennes equations self-consistently. In the ultrasmall limit, the cylindrically symmetric giant-vortex states form the ground state of the system. However, with increasing sample size, the cylindrical symmetry is broken as the two components of the order parameter segregate into domains, and the number of fragmented domain walls between them characterizes the resulting states. Such domain walls are topological defects unique for the p-wave order, and constitute a dominant phase in the mesoscopic regime. Moreover, we find two possible types of domain walls, identified by their chirality-dependent interaction with the edge states.'));
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PHYSREVB.96.224512
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“Superconducting nanoribbon with a constriction : a quantum-confined Josephson junction”. Flammia L, Zhang L-F, Covaci L, Perali A, Milošević, MV, Physical review B 97, 134514 (2018). http://doi.org/10.1103/PHYSREVB.97.134514
Abstract: Extended defects are known to strongly affect nanoscale superconductors. Here, we report the properties of superconducting nanoribbons with a constriction formed between two adjacent step edges by solving the Bogoliubov-de Gennes equations self-consistently in the regime where quantum confinement is important. Since the quantum resonances of the superconducting gap in the constricted area are different from the rest of the nanoribbon, such constriction forms a quantum-confined S-S'-S Josephson junction, with a broadly tunable performance depending on the length and width of the constriction with respect to the nanoribbon, and possible gating. These findings provide an intriguing approach to further tailor superconducting quantum devices where Josephson effect is of use.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PHYSREVB.97.134514
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“Band flattening in buckled monolayer graphene”. Milovanović, SP, Andelkovic M, Covaci L, Peeters FM, Physical Review B 102, 245427 (2020). http://doi.org/10.1103/PHYSREVB.102.245427
Abstract: The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 27
DOI: 10.1103/PHYSREVB.102.245427
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“Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending”. Pandey T, Covaci L, Milošević, MV, Peeters FM, Physical Review B 103, 235406 (2021). http://doi.org/10.1103/PHYSREVB.103.235406
Abstract: We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PHYSREVB.103.235406
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“Wave-packet scattering at a normal-superconductor interface in two-dimensional materials : a generalized theoretical approach”. Linard FJA, Moura VN, Covaci L, Milošević, MV, Chaves A, Physical review B 107, 165306 (2023). http://doi.org/10.1103/PHYSREVB.107.165306
Abstract: A wave-packet time evolution method, based on the split-operator technique, is developed to investigate the scattering of quasiparticles at a normal-superconductor interface of arbitrary profile and shape. As a practical application, we consider a system where low-energy electrons can be described as Dirac particles, which is the case for most two-dimensional materials, such as graphene and transition-metal dichalcogenides. However, the method is easily adapted for other cases such as electrons in few-layer black phosphorus or any Schrodinger quasiparticles within the effective mass approximation in semiconductors. We employ the method to revisit Andreev reflection in mono-, bi-, and trilayer graphene, where specular-and retro-reflection cases are observed for electrons scattered by a steplike superconducting region. The effect of opening a zero-gap channel across the superconducting region on the electron and hole scattering is also addressed, as an example of the versatility of the technique proposed here.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.7
DOI: 10.1103/PHYSREVB.107.165306
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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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“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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“KITE : high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures”. Joao SM, Andelkovic M, Covaci L, Rappoport TG, Lopes JMVP, Ferreira A, Royal Society Open Science 7, 191809 (2020). http://doi.org/10.1098/RSOS.191809
Abstract: We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N similar to 10(10)). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimized for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centres, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.5
Times cited: 19
DOI: 10.1098/RSOS.191809
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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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“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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“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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“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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“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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“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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“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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“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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“Electronic structure of a hexagonal graphene flake subjected to triaxial stress”. Neek-Amal M, Covaci L, Shakouri K, Peeters FM, Physical review : B : condensed matter and materials physics 88, 115428 (2013). http://doi.org/10.1103/PhysRevB.88.115428
Abstract: The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zigzag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that (i) the pseudomagnetic field in strained graphene flakes is not uniform neither in the center nor at the edge of zigzag terminated flakes, (ii) the pseudomagnetic field is almost zero in the center of armchair terminated flakes but increases dramatically near the edges, (iii) the pseudomagnetic field increases linearly with strain, for strains lower than 15% but increases nonlinearly beyond it, (iv) the local density of states in the center of the zigzag hexagon exhibits pseudo-Landau levels with broken sublattice symmetry in the zeroth pseudo-Landau level, and in addition there is a shift in the Dirac cone due to strain induced scalar potentials, and (v) there is size effect in pseudomagnetic field. This study provides a realistic model of the electronic properties of inhomogeneously strained graphene where the relaxation of the atomic positions is correctly included together with strain induced modifications of the hopping terms up to next-nearest neighbors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 46
DOI: 10.1103/PhysRevB.88.115428
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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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“Impact of Dresselhaus versus Rashba spin-orbit coupling on the Holstein polaron”. Li Z, Covaci L, Marsiglio F, Physical review : B : condensed matter and materials physics 85, 205112 (2012). http://doi.org/10.1103/PhysRevB.85.205112
Abstract: We utilize an exact variational numerical procedure to calculate the ground-state properties of a polaron in the presence of Rashba and linear Dresselhaus spin-orbit coupling. We find that when the linear Dresselhaus spin-orbit coupling approaches the Rashba spin-orbit coupling, the Van Hove singularity in the density of states will be shifted away from the bottom of the band and finally disappear when the two spin-orbit couplings are tuned to be equal. The effective mass will be suppressed; the trend will become more significant for low phonon frequency. The presence of two dominant spin-orbit couplings will make it possible to tune the effective mass with more varied observables.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.85.205112
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“Impact of spin-orbit coupling on the Holstein polaron”. Li Z, Covaci L, Berciu M, Baillie D, Marsiglio F, Physical review : B : condensed matter and materials physics 83, 195104 (2011). http://doi.org/10.1103/PhysRevB.83.195104
Abstract: We utilize an exact variational numerical procedure to calculate the ground state properties of a polaron in the presence of a Rashba-like spin-orbit interaction. Our results corroborate previous work performed with the momentum average approximation and with weak-coupling perturbation theory. We find that spin-orbit coupling increases the effective mass in the regime with weak electron-phonon coupling, and decreases the effective mass in the regimes of intermediate and strong electron-phonon coupling. Analytical strong-coupling perturbation theory results confirm our numerical results in the small-polaron regime. A large amount of spin-orbit coupling can lead to a significant lowering of the polaron effective mass.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 9
DOI: 10.1103/PhysRevB.83.195104
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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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“Mixed pairing symmetries and flux-induced spin current in mesoscopic superconducting loops with spin correlations”. Zha G-Q, Covaci L, Peeters FM, Zhou S-P, Physical review : B : condensed matter and materials physics 91, 214504 (2015). http://doi.org/10.1103/PhysRevB.91.214504
Abstract: We numerically investigate the mixed pairing symmetries inmesoscopic superconducting loops in the presence of spin correlations by solving the Bogoliubov-de Gennes equations self-consistently. The spatial variations of the superconducting order parameters and the spontaneous magnetization are determined by the band structure. When the threaded magnetic flux turns on, the charge and spin currents both emerge and depict periodic evolution. In the case of a mesoscopic loop with dominant triplet p(x) +/- ip(y)-wave symmetry, a slight change of the chemical potential may lead to novel flux-dependent evolution patterns of the ground-state energy and the magnetization. The spin-polarized currents show pronounced quantum oscillations with fractional periods due to the appearance of energy jumps in flux, accompanied with a steplike feature of the enhanced spin current. Particularly, at some appropriate flux, the peaks of the zero-energy local density of states clearly indicate the occurrence of the odd-frequency pairing. In the case of a superconducting loop with dominant singlet d(x2-y2)-wave symmetry, the spatial profiles of the zero-energy local density of states and the magnetization show spin-dependent features on different sample diagonals. Moreover, the evolution of the flux-induced spin current always exhibits an hc/e periodicity.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 15
DOI: 10.1103/PhysRevB.91.214504
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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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“Nonlinear response to electric field in extended Hubbard models”. Esfahani DN, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 90, 205121 (2014). http://doi.org/10.1103/PhysRevB.90.205121
Abstract: The electric-field response of a one-dimensional ring of interacting fermions, where the interactions are described by the extended Hubbard model, is investigated. By using an accurate real-time propagation scheme based on the Chebyshev expansion of the evolution operator, we uncover various nonlinear regimes for a range of interaction parameters that allows modeling of metallic and insulating (either charge density wave or spin density wave insulators) rings. The metallic regime appears at the phase boundary between the two insulating phases and provides the opportunity to describe either weakly or strongly correlated metals. We find that the fidelity susceptibility of the ground state as a function of magnetic flux piercing the ring provides a very good measure of the short-time response. Even completely different interacting regimes behave in a similar manner at short time scales as long as the ground-state fidelity susceptibility is the same. Depending on the strength of the electric field we find various types of responses: persistent currents in the insulating phase, a dissipative regime, or damped Bloch-like oscillations with varying frequencies or even irregular in nature. Furthermore, we also consider the dimerization of the ring and describe the response of a correlated band insulator. In this case the distribution of the energy levels is more clustered and the Bloch-like oscillations become even more irregular.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PhysRevB.90.205121
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“Superconducting current and proximity effect in ABA and ABC multilayer graphene Josephson junctions”. Muñoz WA, Covaci L, Peeters FM, Physical review : B : condensed matter and materials physics 88, 214502 (2013). http://doi.org/10.1103/PhysRevB.88.214502
Abstract: Using a numerical tight-binding approach based on the Chebyshev–Bogoliubov–de Gennes method we describe Josephson junctions made of multilayer graphene contacted by top superconducting gates. Both Bernal (ABA) and rhombohedral (ABC) stacking are considered and we find that the type of stacking has a strong effect on the proximity effect and the supercurrent flow. For both cases the pair amplitude shows a polarization between dimer and nondimer atoms, being more pronounced for rhombohedral stacking. Even though the proximity effect in nondimer sites is enhanced when compared to single-layer graphene, we find that the supercurrent is suppressed. The spatial distribution of the supercurrent shows that for Bernal stacking the current flows only in the topmost layers while for rhombohedral stacking the current flows throughout the whole structure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 4
DOI: 10.1103/PhysRevB.88.214502
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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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