“Chiral properties of topological-state loops”. Grujić, MM, Tadic MZ, Peeters FM, Physical review : B : condensed matter and materials physics 91, 245432 (2015). http://doi.org/10.1103/PhysRevB.91.245432
Abstract: The angular momentum quantization of chiral gapless modes confined to a circularly shaped interface between two different topological phases is investigated. By examining several different setups, we show analytically that the angular momentum of the topological modes exhibits a highly chiral behavior, and can be coupled to spin and/or valley degrees of freedom, reflecting the nature of the interface states. A simple general one-dimensional model, valid for arbitrarily shaped loops, is shown to predict the corresponding energies and the magnetic moments. These loops can be viewed as building blocks for artificial magnets with tunable and highly diverse properties.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 6
DOI: 10.1103/PhysRevB.91.245432
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“Vortex detection and quantum transport in mesoscopic graphene Josephson-junction arrays”. Richardson CL, Edkins SD, Berdiyorov GR, Chua CJ, Griffiths JP, Jones GAC, Buitelaar MR, Narayan V, Sfigakis F, Smith CG, Covaci L, Connolly MR;, Physical review : B : condensed matter and materials physics 91, 245418 (2015). http://doi.org/10.1103/PhysRevB.91.245418
Abstract: We investigate mesoscopic Josephson-junction arrays created by patterning superconducting disks on monolayer graphene, concentrating on the high-T/T-c regime of these devices and the phenomena which contribute to the superconducting glass state in diffusive arrays. We observe features in the magnetoconductance at rational fractions of flux quanta per array unit cell, which we attribute to the formation of flux-quantized vortices. The applied fields at which the features occur are well described by Ginzburg-Landau simulations that take into account the number of unit cells in the array. We find that the mean conductance and universal conductance fluctuations are both enhanced below the critical temperature and field of the superconductor, with greater enhancement away from the graphene Dirac point.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 2
DOI: 10.1103/PhysRevB.91.245418
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“Portlandite crystal : bulk, bilayer, and monolayer structures”. Aierken Y, Sahin H, Iyikanat F, Horzum S, Suslu A, Chen B, Senger RT, Tongay S, Peeters FM, Physical review : B : condensed matter and materials physics 91, 245413 (2015). http://doi.org/10.1103/PhysRevB.91.245413
Abstract: Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 29
DOI: 10.1103/PhysRevB.91.245413
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“Oscillating spin-orbit interaction in two-dimensional superlattices : sharp transmission resonances and time-dependent spin-polarized currents”. Szaszko-Bogar V, Peeters FM, Foeldi P, Physical review : B : condensed matter and materials physics 91, 235311 (2015). http://doi.org/10.1103/PhysRevB.91.235311
Abstract: We consider ballistic transport through a lateral, two-dimensional superlattice with experimentally realizable, sinusoidally oscillating, Rashba-type spin-orbit interaction (SOI). The periodic structure of the rectangular lattice produces a spin-dependent miniband structure for static SOI. Using Floquet theory, transmission peaks are shown to appear in themini-bandgaps as a consequence of the additional, time-dependent SOI. A detailed analysis shows that this effect is due to the generation of harmonics of the driving frequency, via which, e.g., resonances that cannot be excited in the case of static SOI become available. Additionally, the transmitted current shows space-and time-dependent partial spin polarization, in other words, polarization waves propagate through the superlattice.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 10
DOI: 10.1103/PhysRevB.91.235311
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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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“Electron polarization function and plasmons in metallic armchair graphene nanoribbons”. Shylau AA, Badalyan SM, Peeters FM, Jauho AP, Physical review : B : condensed matter and materials physics 91, 205444 (2015). http://doi.org/10.1103/PhysRevB.91.205444
Abstract: Plasmon excitations in metallic armchair graphene nanoribbons are investigated using the random phase approximation. An exact analytical expression for the polarization function of Dirac fermions is obtained, valid for arbitrary temperature and doping. We find that at finite temperatures, due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of temperature and position of the chemical potential. It is shown that for a given width of nanoribbon there exists a single plasmon mode whose energy dispersion is determined by the graphene's fine structure constant. In the case of two Coulomb-coupled nanoribbons, this plasmon splits into in-phase and out-of-phase plasmon modes with splitting energy determined by the inter-ribbon spacing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 13
DOI: 10.1103/PhysRevB.91.205444
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“Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations”. Nishio K, Lu AKA, Pourtois G, Physical review : B : condensed matter and materials physics 91, 165303 (2015). http://doi.org/10.1103/PhysRevB.91.165303
Abstract: We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.836
Times cited: 6
DOI: 10.1103/PhysRevB.91.165303
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“Electronic properties of triangular and hexagonal MoS2 quantum dots”. Pavlović, S, Peeters FM, Physical review : B : condensed matter and materials physics 91, 155410 (2015). http://doi.org/10.1103/PhysRevB.91.155410
Abstract: Using the tight-binding approach, we calculate the electronic structure of triangular and hexagonal MoS2 quantum dots. Due to the orbital asymmetry we show that it is possible to form quantum dots with the same shape but having different electronic properties. The electronic states of triangular and hexagonal quantum dots are explored, as well as the local and total density of states and the convergence towards the bulk spectrum with dot size is investigated. Our calculations show that: (1) edge states appear in the band gap, (2) that there are a larger number of electronic states in the conduction band as compared to the valence band, and (3) the relative number of edge states decreases with increasing dot size.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 44
DOI: 10.1103/PhysRevB.91.155410
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“Anisotropic exciton Stark shift in black phosphorus”. Chaves A, Low T, Avouris P, Çakir D, Peeters FM, Physical review : B : condensed matter and materials physics 91, 155311 (2015). http://doi.org/10.1103/PhysRevB.91.155311
Abstract: We calculate the excitonic spectrum of few-layer black phosphorus by direct diagonalization of the effective mass Hamiltonian in the presence of an applied in-plane electric field. The strong attractive interaction between electrons and holes in this system allows one to investigate the Stark effect up to very high ionizing fields, including also the excited states. Our results show that the band anisotropy in black phosphorus becomes evident in the direction-dependent field-induced polarizability of the exciton.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 88
DOI: 10.1103/PhysRevB.91.155311
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“Theory of anharmonic phonons in two-dimensional crystals”. Michel KH, Costamagna, Peeters FM, Physical review : B : condensed matter and materials physics 91, 134302 (2015). http://doi.org/10.1103/PhysRevB.91.134302
Abstract: Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 38
DOI: 10.1103/PhysRevB.91.134302
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“Stable kagome lattices from group IV elements”. Leenaerts O, Schoeters B, Partoens B, Physical review : B : condensed matter and materials physics 91, 115202 (2015). http://doi.org/10.1103/PhysRevB.91.115202
Abstract: A thorough investigation of three-dimensional kagome lattices of group IV elements is performed with first-principles calculations. The investigated kagome lattices of silicon and germanium are found to be of similar stability as the recently proposed carbon kagome lattice. Carbon and silicon kagome lattices are both direct-gap semiconductors but they have qualitatively different electronic band structures. While direct optical transitions between the valence and conduction bands are allowed in the carbon case, no such transitions can be observed for silicon. The kagome lattice of germanium exhibits semimetallic behavior but can be transformed into a semiconductor after compression.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.91.115202
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“Using electron vortex beams to determine chirality of crystals in transmission electron microscopy”. Juchtmans R, Béché, A, Abakumov A, Batuk M, Verbeeck J, Physical review : B : condensed matter and materials physics 91, 094112 (2015). http://doi.org/10.1103/PhysRevB.91.094112
Abstract: We investigate electron vortex beams elastically scattered on chiral crystals. After deriving a general expression for the scattering amplitude of a vortex electron, we study its diffraction on point scatterers arranged on a helix. We derive a relation between the handedness of the helix and the topological charge of the electron vortex on one hand and the symmetry of the higher-order Laue zones in the diffraction pattern on the other for kinematically and dynamically scattered electrons. We then extend this to atoms arranged on a helix as found in crystals which belong to chiral space groups and propose a method to determine the handedness of such crystals by looking at the symmetry of the diffraction pattern. In contrast to alternative methods, our technique does not require multiple scattering, which makes it possible to also investigate extremely thin samples in which multiple scattering is suppressed. In order to verify the model, elastic scattering simulations are performed, and an experimental demonstration on Mn2Sb2O7 is given in which we find the sample to belong to the right-handed variant of its enantiomorphic pair. This demonstrates the usefulness of electron vortex beams to reveal the chirality of crystals in a transmission electron microscope and provides the required theoretical basis for further developments in this field.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 54
DOI: 10.1103/PhysRevB.91.094112
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“Hexagonal A1N : dimensional-crossover-driven band-gap transition”. Bacaksiz C, Sahin H, Ozaydin HD, Horzum S, Senger RT, Peeters FM, Physical review : B : condensed matter and materials physics 91, 085430 (2015). http://doi.org/10.1103/PhysRevB.91.085430
Abstract: Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 99
DOI: 10.1103/PhysRevB.91.085430
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“Resonant tunneling and localized states in a graphene monolayer with a mass gap”. Zalipaev V, Linton CM, Croitoru MD, Vagov A, Physical review : B : condensed matter and materials physics 91, 085405 (2015). http://doi.org/10.1103/PhysRevB.91.085405
Abstract: We study tunneling of quasiparticles through potential barriers in a graphene monolayer with the mass gap using a semiclassical (WKB) approach. The main equations are derived in away similar to the WKB theory for the Schrodinger equation, which allows for explicit solutions at all orders. The analog of the classical action is used to distinguish types of possible stationary states in the system. The analysis focuses on the resonant scattering and the hole states localized in the vicinity of a barrier that are often overlooked. The scattering coefficients for the physically interesting limits are obtained by matching the WKB approximation with the known solutions at turning points. The localized states demonstrate unconventional properties and lead to alterations of the single particle density of states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PhysRevB.91.085405
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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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“Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study”. Schoelz JK, Xu P, Meunier V, Kumar P, Neek-Amal M, Thibado PM, Peeters FM, Physical review: B: condensed matter and materials physics 91, 045413 (2015). http://doi.org/10.1103/PhysRevB.91.045413
Abstract: Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 21
DOI: 10.1103/PhysRevB.91.045413
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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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“Diffusion of fluorine on and between graphene layers”. Sadeghi A, Neek-Amal M, Berdiyorov GR, Peeters FM, Physical review : B : condensed matter and materials physics 91, 014304 (2015). http://doi.org/10.1103/PhysRevB.91.014304
Abstract: Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 15
DOI: 10.1103/PhysRevB.91.014304
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“Rippling, buckling, and melting of single- and multilayer MoS2”. Singh SK, Neek-Amal M, Costamagna S, Peeters FM, Physical Review B 91, 014101 (2015). http://doi.org/10.1103/PhysRevB.91.014101
Abstract: Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 40
DOI: 10.1103/PhysRevB.91.014101
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“Magnetoresistance in multilayer fullerene spin valves: A first-principles study”. Çakir D, Otalvaro DM, Brocks G, Physical review : B : condensed matter and materials physics 90, 245404 (2014). http://doi.org/10.1103/PhysRevB.90.245404
Abstract: Carbon-based molecular semiconductors are explored for application in spintronics because their small spinorbit coupling promises long spin lifetimes. We calculate the electronic transport from first principles through spin valves comprising bi-and tri-layers of the fullerene molecules C-60 and C-70, sandwiched between two Fe electrodes. The spin polarization of the current, and the magnetoresistance depend sensitively on the interactions at the interfaces between the molecules and the metal surfaces. They are much less affected by the thickness of the molecular layers. A high current polarization (CP > 90%) and magnetoresistance (MR > 100%) at small bias can be attained using C-70 layers. In contrast, the current polarization and the magnetoresistance at small bias are vanishingly small for C-60 layers. Exploiting a generalized Julliere model we can trace the differences in spin-dependent transport between C-60 and C-70 layers to differences between the molecule-metal interface states. These states also allow one to interpret the current polarization and the magnetoresistance as a function of the applied bias voltage.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 13
DOI: 10.1103/PhysRevB.90.245404
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“Integer and half-integer quantum Hall effect in silicene: Influence of an external electric field and impurities”. Shakouri K, Vasilopoulos P, Vargiamidis V, Peeters FM, Physical review : B : condensed matter and materials physics 90, 235423 (2014). http://doi.org/10.1103/PhysRevB.90.235423
Abstract: The influence of silicene's strong spin-orbit interaction and of an external electric field E-z on the transport coefficients are investigated in the presence of a perpendicular magnetic field B. For finite E-z the spin and valley degeneracy of the Landau levels is lifted and leads to additional plateaus in the Hall conductivity, at half-integer values of 4e(2)/h, due to spin intra-Landau-level transitions that are absent in graphene. These plateaus are more sensitive to disorder and thermal broadening than the main plateaus, occurring at integral values of 4e(2)/h, when the Fermi level passes through the Landau levels. We also evaluate the Hall and longitudinal resistivities and critically contrast the results with those for graphene on a substrate.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 32
DOI: 10.1103/PhysRevB.90.235423
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“Tuning of the electronic and optical properties of single-layer black phosphorus by strain”. Çakir D, Sahin H, Peeters FM, Physical review : B : condensed matter and materials physics 90, 205421 (2014). http://doi.org/10.1103/PhysRevB.90.205421
Abstract: Using first principles calculations we showed that the electronic and optical properties of single-layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic conductivity and optical response are sensitive to the magnitude and the orientation of the applied strain. We found that the inclusion of many body effects is essential for the correct description of the electronic properties of monolayer BP; for example, while the electronic gap of strainless BP is found to be 0.90 eV by using semilocal functionals, it becomes 2.31 eV when many-body effects are taken into account within the G(0)W(0) scheme. Applied tensile strain was shown to significantly enhance electron transport along zigzag direction of BP. Furthermore, biaxial strain is able to tune the optical band gap of monolayer BP from 0.38 eV (at -8% strain) to 2.07 eV (at 5.5%). The exciton binding energy is also sensitive to the magnitude of the applied strain. It is found to be 0.40 eV for compressive biaxial strain of -8%, and it becomes 0.83 eV for tensile strain of 4%. Our calculations demonstrate that the optical response of BP can be significantly tuned using strain engineering which appears as a promising way to design novel photovoltaic devices that capture a broad range of solar spectrum.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 219
DOI: 10.1103/PhysRevB.90.205421
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“Orbital magnetic moments in insulating Dirac systems : impact on magnetotransport in graphene van der Waals heterostructures”. Grujić, MM, Tadić, MZ, Peeters FM, Physical review : B : condensed matter and materials physics 90, 205408 (2014). http://doi.org/10.1103/PhysRevB.90.205408
Abstract: In honeycomb Dirac systems with broken inversion symmetry, orbital magnetic moments coupled to the valley degree of freedom arise due to the topology of the band structure, leading to valley-selective optical dichroism. On the other hand, in Dirac systems with prominent spin-orbit coupling, similar orbital magnetic moments emerge as well. These moments are coupled to spin, but otherwise have the same functional form as the moments stemming from spatial inversion breaking. After reviewing the basic properties of these moments, which are relevant for a whole set of newly discovered materials, such as silicene and germanene, we study the particular impact that these moments have on graphene nanoengineered barriers with artificially enhanced spin-orbit coupling. We examine transmission properties of such barriers in the presence of a magnetic field. The orbital moments are found to manifest in transport characteristics through spin-dependent transmission and conductance, making them directly accessible in experiments. Moreover, the Zeeman-type effects appear without explicitly incorporating the Zeeman term in the models, i.e., by using minimal coupling and Peierls substitution in continuum and the tight-binding methods, respectively. We find that a quasiclassical view is able to explain all the observed phenomena.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 5
DOI: 10.1103/PhysRevB.90.205408
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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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“Commensurate structural modulation in the charge- and orbitally ordered phase of the quadruple perovskite (NaMn3)Mn4O12”. Prodi A, Daoud-Aladine A, Gozzo F, Schmitt B, Lebedev O, Van Tendeloo G, Gilioli E, Bolzoni F, Aruga-Katori H, Takagi H, Marezio M, Gauzzi A;, Physical review : B : condensed matter and materials physics 90, 180101 (2014). http://doi.org/10.1103/PhysRevB.90.180101
Abstract: By means of synchrotron x-ray and electron diffraction, we studied the structural changes at the charge order transition T-CO = 176 K in the mixed-valence quadruple perovskite (NaMn3)Mn4O12. Below T-CO we find satellite peaks indicating a commensurate structural modulation with the same propagation vector q = ( 1/2,0,-1/2) of the CE magnetic structure that orders at low temperatures, similarly to the case of simple perovskites such as La0.5Ca0.5MnO3. In the present case, the modulated structure, together with the observation of a large entropy change at T-CO, gives evidence of a rare case of full Mn3+/Mn4+ charge and orbital order, consistent with the Goodenough-Kanamori model.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 11
DOI: 10.1103/PhysRevB.90.180101
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“Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study”. Govaerts K, Park K, De Beule C, Partoens B, Lamoen D, Physical review : B : condensed matter and materials physics 90, 155124 (2014). http://doi.org/10.1103/PhysRevB.90.155124
Abstract: Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 30
DOI: 10.1103/PhysRevB.90.155124
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“Parametric amplification of vortex-antivortex pair generation in a Josephson junction”. Berdiyorov GR, Milošević, MV, Savel'ev S, Kusmartsev F, Peeters FM, Physical review : B : condensed matter and materials physics 90, 134505 (2014). http://doi.org/10.1103/PhysRevB.90.134505
Abstract: Using advanced three-dimensional simulations, we show that an Abrikosov vortex, trapped inside a cavity perpendicular to an artificial Josephson junction, can serve as a very efficient source for generation of Josephson vortex-antivortex pairs in the presence of the applied electric current. In such a case, the nucleation rate of the pairs can be tuned in a broad range by an out-of-plane ac magnetic field in a broad range of frequencies. This parametrically amplified vortex-antivortex nucleation can be considered as a macroscopic analog of the dynamic Casimir effect, where fluxon pairs mimic the photons and the ac magnetic field plays the role of the oscillating mirrors. The emerging vortex pairs in our system can be detected by the pronounced features in the measured voltage characteristics, or through the emitted electromagnetic radiation, and exhibit resonant dynamics with respect to the frequency of the applied magnetic field. Reported tunability of the Josephson oscillations can be useful for developing high-frequency emission devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 22
DOI: 10.1103/PhysRevB.90.134505
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“Spin- and valley-dependent magnetotransport in periodically modulated silicene”. Shakouri K, Vasilopoulos P, Vargiamidis V, Peeters FM, Physical review : B : condensed matter and materials physics 90, 125444 (2014). http://doi.org/10.1103/PhysRevB.90.125444
Abstract: The low-energy physics of silicene is described by Dirac fermions with a strong spin-orbit interaction and its band structure can be controlled by an external perpendicular electric field E-z. We investigate the commensurability oscillations in silicene modulated by a weak periodic potential V = V-0 cos(2 pi y/a(0)) with a(0) as its period, in the presence of a perpendicular magnetic field B and of a weak sinusoidal electric field E-z = E-0 cos(2 pi y/b(0)), where b(0) is its period. We show that the spin and valley degeneracy of the Landau levels is lifted, due to the modulation, and that the interplay between the strong spin-orbit interaction and the potential and electric field modulations can result in spin- and valley-resolved magnetotransport. At very weak magnetic fields the commensurability oscillations induced by a weak potential modulation can exhibit a beating pattern depending on the strength of the homogenous electric field Ez but this is not the case when only Ez is modulated. The Hall conductivity plateaus acquire a step structure, due to spin and valley intra-Landau-level transitions, that is absent in unmodulated silicene. The results are critically contrasted with those for graphene and the two-dimensional electron gas.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.90.125444
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“Temporary cooling of quasiparticles and delay in voltage response of superconducting bridges after abruptly switching on the supercritical current”. Vodolazov DY, Peeters FM, Physical review : B : condensed matter and materials physics 90, 094504 (2014). http://doi.org/10.1103/PhysRevB.90.094504
Abstract: We revisit the problem of the dynamic response of a superconducting bridge after abruptly switching on the supercritical current. In contrast to previous theoretical works we take into account spatial gradients and use both the local temperature approach and the kinetic equation for the distribution function of quasiparticles. We find that the temperature dependence of the finite delay time t(d) in the voltage response is model dependent and relatively large t(d) is connected with temporary cooling of quasiparticles during decay of superconducting order parameter vertical bar Delta vertical bar in time. It turns out that the presence of even small inhomogeneities in the bridge or finite length of the homogenous bridge favors a local suppression of vertical bar Delta vertical bar during the dynamic response. It results in a decrease of the delay time, in comparison with the spatially uniform model, due to the diffusion of nonequilibrium quasiparticles from the region with locally suppressed vertical bar Delta vertical bar. In the case when the current density is maximal near the edge of a not very wide bridge the delay time is mainly connected with the time needed for the nucleation (entrance) of the first vortex and t(d) could be tuned by a weak external magnetic field. We also find that a short alternating current pulse (sinusoidlike) with zero time average may result in a nonzero time- averaged voltage response where its sign depends on the phase of the ac current.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 2
DOI: 10.1103/PhysRevB.90.094504
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“Generic ordering of structural transitions in quasi-one-dimensional Wigner crystals”. Galvan-Moya JE, Misko VR, Peeters FM, Physical review : B : condensed matter and materials physics 90, 094111 (2014). http://doi.org/10.1103/PhysRevB.90.094111
Abstract: We investigate the dependence of the structural phase transitions in an infinite quasi-one-dimensional system of repulsively interacting particles on the profile of the confining channel. Three different functional expressions for the confinement potential related to real experimental systems are used that can be tuned continuously from a parabolic to a hard-wall potential in order to find a thorough understanding of the ordering of the chainlike structure transitions. We resolve the long-standing issue why the most theories predicted a 1-2-4-3-4 sequence of chain configurations with increasing density, while some experiments found the 1-2-3-4 sequence.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 9
DOI: 10.1103/PhysRevB.90.094111
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