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“Real-space characterization of short-range order in Cu-Pd alloys”. Rodewald M, Rodewald K, De Meulenaere P, Van Tendeloo G, Physical review : B : condensed matter and materials physics 55, 14173 (1997). http://doi.org/10.1103/PhysRevB.55.14173
Abstract: Cu-Pd alloys containing 10, 20, 30, 40, and 50 at. % Pd and quenched from a temperature just above the ordering temperature T-c are investigated by electron diffraction and high-resolution electron microscopy (HREM). The results show diffuse electron diffraction intensities at {100} and {110} positions for the alloy with 10 at. % Pd, but with a characteristic twofold and fourfold splitting for the alloys with more than 10 at. % Pd. High-resolution images show the formation of microdomains best developed between 20 and 30 at. % Pd. A real-space characterization has been performed by applying videographic real-structure simulations revealing that the splitting of the diffuse maxima depends on the average distance between microdomains of Cu3Au type in antiphase with each other. By applying image processing routines on the HREM images, correlation vectors are identified which correspond to correlations between microdomains.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 15
DOI: 10.1103/PhysRevB.55.14173
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“Phase separation and frustrated square lattice magnetism of Na1.5VOPO4F0.5”. Tsirlin AA, Nath R, Abakumov AM, Furukawa Y, Johnston DC, Hemmida M, Krug von Nidda H-A, Loidl A, Geibel C, Rosner H, Physical review : B : condensed matter and materials physics 84, 014429 (2011). http://doi.org/10.1103/PhysRevB.84.014429
Abstract: Crystal structure, electronic structure, and magnetic behavior of the spin-1/2 quantum magnet Na1.5VOPO4F0.5 are reported. The disorder of Na atoms leads to a sequence of structural phase transitions revealed by synchrotron x-ray powder diffraction and electron diffraction. The high-temperature second-order α↔β transition at 500 K is of the order-disorder type, whereas the low-temperature β↔γ+γ′ transition around 250 K is of the first order and leads to a phase separation toward the polymorphs with long-range (γ) and short-range (γ′) order of Na. Despite the complex structural changes, the magnetic behavior of Na1.5VOPO4F0.5 probed by magnetic susceptibility, heat capacity, and electron spin resonance measurements is well described by the regular frustrated square lattice model of the high-temperature α-polymorph. The averaged nearest-neighbor and next-nearest-neighbor couplings are J̅ 1≃−3.7 K and J̅ 2≃6.6 K, respectively. Nuclear magnetic resonance further reveals the long-range ordering at TN=2.6 K in low magnetic fields. Although the experimental data are consistent with the simplified square-lattice description, band structure calculations suggest that the ordering of Na atoms introduces a large number of inequivalent exchange couplings that split the square lattice into plaquettes. Additionally, the direct connection between the vanadium polyhedra induces an unusually strong interlayer coupling having effect on the transition entropy and the transition anomaly in the specific heat. Peculiar features of the low-temperature crystal structure and the relation to isostructural materials suggest Na1.5VOPO4F0.5 as a parent compound for the experimental study of tetramerized square lattices as well as frustrated square lattices with different values of spin.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 47
DOI: 10.1103/PhysRevB.84.014429
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“Frustrated square lattice with spatial anisotropy: crystal structure and magnetic properties of PbZnVO(PO4)2”. Tsirlin AA, Nath R, Abakumov AM, Shpanchenko RV, Geibel C, Rosner H, Physical review : B : condensed matter and materials physics 81, 174424 (2010). http://doi.org/10.1103/PhysRevB.81.174424
Abstract: Crystal structure and magnetic properties of the layered vanadium phosphate PbZnVO(PO4)2 are studied using x-ray powder diffraction, magnetization and specific-heat measurements, as well as band-structure calculations. The compound resembles AA′VO(PO4)2 vanadium phosphates and fits to the extended frustrated square-lattice model with the couplings J1, J1′ between nearest neighbors and J2, J2′ between next-nearest neighbors. The temperature dependence of the magnetization yields estimates of averaged nearest-neighbor and next-nearest-neighbor couplings, J̅ 1≃−5.2 K and J̅ 2≃10.0 K, respectively. The effective frustration ratio α=J̅ 2/J̅ 1 amounts to −1.9 and suggests columnar antiferromagnetic ordering in PbZnVO(PO4)2. Specific-heat data support the estimates of J̅ 1 and J̅ 2 and indicate a likely magnetic ordering transition at 3.9 K. However, the averaged couplings underestimate the saturation field, thus pointing to the spatial anisotropy of the nearest-neighbor interactions. Band-structure calculations confirm the identification of ferromagnetic J1, J1′ and antiferromagnetic J2, J2′ in PbZnVO(PO4)2 and yield (J1′−J1)≃1.1 K in excellent agreement with the experimental value of 1.1 K, deduced from the difference between the expected and experimentally measured saturation fields. Based on the comparison of layered vanadium phosphates with different metal cations, we show that a moderate spatial anisotropy of the frustrated square lattice has minor influence on the thermodynamic properties of the model. We discuss relevant geometrical parameters, controlling the exchange interactions in these compounds and propose a strategy for further design of strongly frustrated square-lattice materials.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 27
DOI: 10.1103/PhysRevB.81.174424
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“Dispersion of longitudinal plasmons for a quasi-two-dimensional electron gas”. Backes WH, Peeters FM, Brosens F, Devreese JT, Physical review : B : condensed matter and materials physics 45, 8437 (1992). http://doi.org/10.1103/PhysRevB.45.8437
Abstract: Confinement of electrons in ultrathin metallic films leads to subbands. By increasing the thickness of the electron layer, the subbands will dissolve into a quasicontinuum, with the number of electrons per unit volume kept constant. Within the random-phase approximation, the two-dimensional plasmon, which originally follows Stern's dispersion relation, becomes a longitudinal surface plasmon. The plasmon excitations of a model metallic film are investigated by including all subbands. Single-particle excitations, which exhibit the depolarization shift, converge into the plasma excitation spectrum. With further increases in the film thickness, the bulk plasmon arises and the surface plasmon remains. Our analysis shows how quantum size effects evolve into hydrodynamical classical size effects with increasing thickness of the film.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 37
DOI: 10.1103/PhysRevB.45.8437
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“Transition metal dichalcogenides as strategy for high temperature electron-hole superfluidity”. Conti S, Neilson D, Peeters FM, Perali A, Condensed Matter 5, 22 (2020). http://doi.org/10.3390/CONDMAT5010022
Abstract: Condensation of spatially indirect excitons, with the electrons and holes confined in two separate layers, has recently been observed in two different double layer heterostructures. High transition temperatures were reported in a double Transition Metal Dichalcogenide (TMD) monolayer system. We briefly review electron-hole double layer systems that have been proposed as candidates for this interesting phenomenon. We investigate the double TMD system WSe2/hBN/MoSe2, using a mean-field approach that includes multiband effects due to the spin-orbit coupling and self-consistent screening of the electron-hole Coulomb interaction. We demonstrate that the transition temperature observed in the double TMD monolayers, which is remarkably high relative to the other systems, is the result of (i) the large electron and hole effective masses in TMDs, (ii) the large TMD band gaps, and (iii) the presence of multiple superfluid condensates in the TMD system. The net effect is that the superfluidity is strong across a wide range of densities, which leads to high transition temperatures that extend as high as TBKT=150 K.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 13
DOI: 10.3390/CONDMAT5010022
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“Structural phase transitions and stress accommodation in (La0.67Ca0.33MnO3)1.x:(MgO)x composite films”. Lebedev OI, Verbeeck J, Van Tendeloo G, Shapoval O, Belenchuk A, Moshnyaga V, Damaschke B, Samwer K, Physical review : B : condensed matter and materials physics 66, 104421 (2002). http://doi.org/10.1103/PhysRevB.66.104421
Abstract: Composite (La0.67Ca0.33MnO3)(1-x):(MgO)(x) films were prepared by metalorganic aerosol deposition on a (100)MgO substrate for different concentrations of the (MgO) phase (0less than or equal toxless than or equal to0.8). At xapproximate to0.3 a percolation threshold in conductivity is reached, at which an infinite insulating MgO cluster forms around the La0.67Ca0.33MnO3 grains. This yields a drastic increase of the electrical resistance for films with x>0.3. The film structure is characterized by x-ray diffraction and transmission electron microscopy. The local structure of the La0.67Ca0.33MnO3 within the film depends on the MgO concentration which grows epitaxially along the domain boundaries. A different structural phase transition from the orthorhombic Pnma structure to an unusual rhombohedral R (3) over barc structure at the percolation threshold xapproximate to0.3 is found for La0.67Ca0.33MnO3. A three-dimensional stress accommodation in thick films through a phase transition is suggested.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 48
DOI: 10.1103/PhysRevB.66.104421
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“Vortex anomaly in low-dimensional fermionic condensates : quantum confinement breaks chirality”. Chen Y, Shanenko AA, Peeters FM, Physical review : B : condensed matter and materials physics 89, 054513 (2014). http://doi.org/10.1103/PhysRevB.89.054513
Abstract: Chiral fermions are responsible for low-temperature properties of vortices in fermionic condensates, both superconducting (charged) and superfluid (neutral). One of the most striking consequences of this fact is that the core of a single-quantum vortex collapses at low temperatures, T -> 0 (i.e., the Kramer-Pesch effect for superconductors), due to the presence of chiral quasiparticles in the vortex-core region. We show that the situation changes drastically for fermionic condensates confined in quasi-one-dimensional and quasi-two-dimensional geometries. Here quantum confinement breaks the chirality of in-core fermions. As a result, instead of the ultimate shrinking, the core of a single-quantum vortex extends at low temperatures, and the condensate profile surprisingly mimics the multiquantum vortex behavior. Our findings are relevant for nanoscale superconductors, such as recent metallic nanoislands on silicon, and also for ultracold superfluid Fermi gases in cigar-shaped and pancake-shaped atomic traps.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 5
DOI: 10.1103/PhysRevB.89.054513
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“Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions”. Dixit H, Lamoen D, Partoens B, Journal of physics : condensed matter 25, 035501 (2013). http://doi.org/10.1088/0953-8984/25/3/035501
Abstract: CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 7
DOI: 10.1088/0953-8984/25/3/035501
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“G0W0 band gap of ZnO : effects of plasmon-pole models”. Stankovski M, Antonius G, Waroquiers D, Miglio A, Dixit H, Sankaran K, Giantomassi M, Gonze X, Côté, M, Rignanese G-M, Physical review : B : condensed matter and materials physics 84, 241201 (2011). http://doi.org/10.1103/PhysRevB.84.241201
Abstract: Carefully converged calculations are performed for the band gap of ZnO within many-body perturbation theory (G0W0 approximation). The results obtained using four different well-established plasmon-pole models are compared with those of explicit calculations without such models (the contour-deformation approach). This comparison shows that, surprisingly, plasmon-pole models depending on the f-sum rule gives less precise results. In particular, it confirms that the band gap of ZnO is underestimated in the G0W0 approach as compared to experiment, contrary to the recent claim of Shih et al. [ Phys. Rev. Lett. 105 146401 (2010)].
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 81
DOI: 10.1103/PhysRevB.84.241201
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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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“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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“Progressive melting in confined one-dimensional C60 chains”. Bousige C, Rols S, Paineau E, Rouziere S, Mocuta C, Verberck B, Wright JP, Kataura H, Launois P, Physical review : B : condensed matter and materials physics 86, 045446 (2012). http://doi.org/10.1103/PhysRevB.86.045446
Abstract: C-60 fullerenes confined inside single-walled carbon nanotubes form an archetypal one-dimensional system. X-ray diffraction experiments, from room temperature to 1073 K, reveal an increasing melting phenomenon. Detailed analysis of the sawtooth peak characteristic of the fullerene organization allows the quantitative determination of fluctuations in intermolecular distances. The present results validate the predictions of one-dimensional statistical models.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
DOI: 10.1103/PhysRevB.86.045446
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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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“Tunable optical Aharonov-Bohm effect in a semiconductor quantum ring”. Li B, Peeters FM, Physical review : B : condensed matter and materials physics 83, 115448 (2011). http://doi.org/10.1103/PhysRevB.83.115448
Abstract: By applying an electric field perpendicular to a semiconductor quantum ring we show that it is possible to modify the single particle wave function between quantum dot (QD)-like and ring-like. The constraints on the geometrical parameters of the quantum ring to realize such a transition are derived. With such a perpendicular electric field we are able to tune the Aharanov-Bohm (AB) effect for both the single particle and for excitons. The tunability is in both the strength of the AB effect as well as in its periodicity. We also investigate the strain induce potential inside the self-assembled quantum ring and the effect of the strain on the AB effect.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 25
DOI: 10.1103/PhysRevB.83.115448
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“Vortex states in nanoscale superconducting squares : the influence of quantum confinement”. Zhang L-F, Covaci L, Milošević, MV, Berdiyorov GR, Peeters FM, Physical review : B : condensed matter and materials physics 88, 144501 (2013). http://doi.org/10.1103/PhysRevB.88.144501
Abstract: Bogoliubov-de Gennes theory is used to investigate the effect of the size of a superconducting square on the vortex states in the quantum confinement regime. When the superconducting coherence length is comparable to the Fermi wavelength, the shape resonances of the superconducting order parameter have strong influence on the vortex configuration. Several unconventional vortex states, including asymmetric ones, giant-multivortex combinations, and states comprising giant antivortices, were found as ground states and their stability was found to be very sensitive on the value of k(F)xi(0), the size of the sample W, and the magnetic flux Phi. By increasing the temperature and/or enlarging the size of the sample, quantum confinement is suppressed and the conventional mesoscopic vortex states as predicted by the Ginzburg-Laudau (GL) theory are recovered. However, contrary to the GL results we found that the states containing symmetry-induced vortex-antivortex pairs are stable over the whole temperature range. It turns out that the inhomogeneous order parameter induced by quantum confinement favors vortex-antivortex molecules, as well as giant vortices with a rich structure in the vortex core-unattainable in the GL domain.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 19
DOI: 10.1103/PhysRevB.88.144501
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“Confined states in graphene quantum blisters”. Abdullah HM, Bahlouli H, Peeters FM, Van Duppen B, Journal of physics : condensed matter 30, 385301 (2018). http://doi.org/10.1088/1361-648X/AAD9C7
Abstract: Bilayer graphene samples may exhibit regions where the two layers are locally delaminated forming a so-called quanttun blister in the graphene sheet. Electron and hole states can be confined in this graphene quantum blisters (GQB) by applying a global electrostatic bias. We scrutinize the electronic properties of these confined states under the variation of interlayer bias, coupling, and blister's size. The spectra display strong anti-crossings due to the coupling of the confined states on upper and lower layers inside the blister. These spectra are layer localized where the respective confined states reside on either layer or equally distributed. For finite angular momentum, this layer localization can be at the edge of the blister and corresponds to degenerate modes of opposite momenta. Furthermore, the energy levels in GQB exhibit electron-hole symmetry that is sensitive to the electrostatic bias. Finally, we demonstrate that confinement in GQB persists even in the presence of a variation in the interlayer coupling.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 6
DOI: 10.1088/1361-648X/AAD9C7
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“Quantum transport across van der Waals domain walls in bilayer graphene”. Abdullah HM, Van Duppen B, Zarenia M, Bahlouli H, Peeters FM, Journal of physics : condensed matter 29, 425303 (2017). http://doi.org/10.1088/1361-648X/AA81A8
Abstract: Bilayer graphene can exhibit deformations such that the two graphene sheets are locally detached from each other resulting in a structure consisting of domains with different van der Waals inter-layer coupling. Here we investigate how the presence of these domains affects the transport properties of bilayer graphene. We derive analytical expressions for the transmission probability, and the corresponding conductance, across walls separating different inter-layer coupling domains. We find that the transmission can exhibit a valley-dependent layer asymmetry and that the domain walls have a considerable effect on the chiral tunnelling properties of the charge carriers. We show that transport measurements allow one to obtain the strength with which the two layers are coupled. We perform numerical calculations for systems with two domain walls and find that the availability of multiple transport channels in bilayer graphene significantly modifies the conductance dependence on inter-layer potential asymmetry.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 15
DOI: 10.1088/1361-648X/AA81A8
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“Biexciton binding energy in fractional dimensional semiconductors”. Rønnow TF, Pedersen TG, Partoens B, Physical review : B : condensed matter and materials physics 85, 045412 (2012). http://doi.org/10.1103/PhysRevB.85.045412
Abstract: Biexcitons in fractional dimensional spaces are studied using variational quantum Monte Carlo. We investigate the biexciton binding energy as a function of the electron-hole mass fraction sigma as well as study the dimensional dependence of biexcitons for sigma = 0 and sigma = 1. As our first application of this model we treat the H(2) molecule in two and three dimensions. Next we investigate biexcitons in carbon nanotubes within the fractional dimensional model. To this end we find a relation between the nanotube radius and the effective dimension. The results of both applications are compared with results obtained using different models and we find a reasonable agreement. Within the fractional dimensional model we find that the biexciton binding energy in carbon nanotubes accurately scales as E(B)(r,epsilon) = 1280 meV angstrom/(r epsilon), as a function of radius r and the dielectric screening epsilon.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 21
DOI: 10.1103/PhysRevB.85.045412
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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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“Hamiltonian of a many-electron system with single-electron and electron-pair states in a two-dimensional periodic potential”. Hai G-Q, Peeters FM, European physical journal : B : condensed matter and complex systems 88, 20 (2015). http://doi.org/10.1140/epjb/e2014-50686-x
Abstract: Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons consisting of single electrons and electron pairs in the 2D system. The electron-pair states are metastable of energies higher than those of the single-electron states at low electron density. We assume two different scenarios for the single-electron band. When it is considered as the lowest conduction band of a crystal, we compare the obtained Hamiltonian with the phenomenological model Hamiltonian of a boson-fermion mixture proposed by Friedberg and Lee [Phys. Rev. B 40, 6745 (1989)]. Single-electron-electron-pair and electron-pair-electron-pair interaction terms appear in our Hamiltonian and the interaction potentials can be determined from the electron-electron Coulomb interactions. When we consider the single-electron band as the highest valence band of a crystal, we show that holes in this valence band are important for stabilization of the electron-pair states in the system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.461
Times cited: 2
DOI: 10.1140/epjb/e2014-50686-x
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“Extended Ginzburg-Landau formalism : systematic expansion in small deviation from the critical temperature”. Vagov AV, Shanenko AA, Milošević, MV, Axt VM, Peeters FM, Physical review : B : condensed matter and materials physics 85, 014502 (2012). http://doi.org/10.1103/PhysRevB.85.014502
Abstract: Based on the Gor'kov formalism for a clean s-wave superconductor, we develop an extended version of the single-band Ginzburg-Landau (GL) theory by means of a systematic expansion in the deviation from the critical temperature T(c), i.e., tau = 1 – T/T(c). We calculate different contributions to the order parameter and the magnetic field: the leading contributions (proportional to tau(1/2) in the order parameter and. t in the magnetic field) are controlled by the standard GL theory, while the next-to-leading terms (proportional to tau(3/2) in the gap and proportional to tau(2) in the magnetic field) constitute the extended GL (EGL) approach. We derive the free-energy functional for the extended formalism and the corresponding expression for the current density. To illustrate the usefulness of our formalism, we calculate, in a semianalytical form, the temperature-dependent correction to the GL parameter at which the surface energy becomes zero, and analytically, the temperature dependence of the thermodynamic critical field. We demonstrate that the EGL formalism is not just a mathematical extension to the theory: variations of both the gap and the thermodynamic critical field with temperature calculated within the EGL theory are found in very good agreement with the full BCS results down to low temperatures, which dramatically improves the applicability of the formalism compared to its standard predecessor.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 36
DOI: 10.1103/PhysRevB.85.014502
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“Oscillating spin-orbit interaction as a source of spin-polarized wavepackets in two-terminal nanoscale devices”. Szaszko-Bogar V, Foeldi P, Peeters FM, Journal of physics : condensed matter 26, 135302 (2014). http://doi.org/10.1088/953-8984/26/13/135302
Abstract: Ballistic transport through nanoscale devices with time-dependent Rashba-type spin- orbit interaction (SOI) can lead to spin-polarized wavepackets that appear even for completely unpolarized input. The SOI that oscillates in a finite domain generates density and spin polarization fluctuations that leave the region as propagating waves. In particular, spin polarization has space and time dependence even in regions without SOI. Our results are based on an analytical solution of the time-dependent Schrodinger equation. The relevant Floquet quasi-energies that are obtained appear in the energy spectrum of both the transmitted and the reflected waves.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/953-8984/26/13/135302
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“Spin-current modulation and square-wave transmission through periodically stubbed electron waveguides”. Wang XF, Vasilopoulos P, Peeters FM, Physical review : B : condensed matter and materials physics 65, 165217 (2002). http://doi.org/10.1103/PhysRevB.65.165217
Abstract: Ballistic spin transport through waveguides, with symmetric or asymmetric double stubs attached to them periodically, is studied systematically in the presence of a weak spin-orbit coupling that makes the electrons precess. By an appropriate choice of the waveguide length and of the stub parameters injected spin-polarized electrons can be blocked completely and the transmission shows a periodic and nearly-square-type behavior, with values 1 and 0, with wide gaps when only one mode is allowed to propagate in the waveguide. A similar behavior is possible for a certain range of the stub parameters even when two modes can propagate in the waveguide and the conductance is doubled. Such a structure is a good candidate for establishing a realistic spin transistor. A further modulation of the spin current can be achieved by inserting defects in a finite-number stub superlattice. Finite-temperature effects on the spin conductance are also considered.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 112
DOI: 10.1103/PhysRevB.65.165217
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“Magnetoconductance through a chain of rings in the presence of spin-orbit interaction”. Vasilopoulos P, Molnar B, Peeters FM, International journal of modern physics: B: condensed matter physics, statistical physics, applied physics 18, 3661 (2004). http://doi.org/10.1142/S0217979204027244
Abstract: Ballistic electron transport through a finite chain of quantum circular rings is studied in the presence of the Rashba coupling, of strength a, and of a perpendicular magnetic field B. The transmission and reflection coefficients for a single ring, obtained analytically, help obtain the conductance through a chain of rings as a function of the strength a, the field B, and of the wave vector k of the incident electron. Due to destructive spin interferences caused by the Rashba coupling the chain can be totally opaque for certain ranges of k the width of which depends on values of a and B. Outside these ranges the conductance oscillates with high values between e(2)/h and 2e(2)/h. The effect of a periodic modulation of a or B on the conductance gaps is investigated. A periodic, square-wave conductance pattern, pertinent to the development of the spin transistor, results within wide stripes in the parameter space spanned by k, a, and B. Finite temperatures smoothen the square-wave profile of the conductance but do not alter its periodic character.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.736
Times cited: 2
DOI: 10.1142/S0217979204027244
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“Graphene nanoribbons subjected to axial stress”. Neek-Amal M, Peeters FM, Physical review : B : condensed matter and materials physics 82, 085432 (2010). http://doi.org/10.1103/PhysRevB.82.085432
Abstract: Atomistic simulations are used to study the bending of rectangular graphene nanoribbons subjected to axial stress both for free boundary and supported boundary conditions. The shapes of the deformations of the buckled graphene nanoribbons, for small values of the stress, are sine waves where the number of nodal lines depend on the longitudinal size of the system and the applied boundary condition. The buckling strain for the supported boundary condition is found to be independent of the longitudinal size and estimated to be 0.86%. From a calculation of the free energy at finite temperature we find that the equilibrium projected two-dimensional area of the graphene nanoribbon is less than the area of a flat sheet. At the optimum length the boundary strain for the supported boundary condition is 0.48%.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 92
DOI: 10.1103/PhysRevB.82.085432
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“Chiral states in bilayer graphene : magnetic field dependence and gap opening”. Zarenia M, Pereira JM, Farias GA, Peeters FM, Physical review : B : condensed matter and materials physics 84, 125451 (2011). http://doi.org/10.1103/PhysRevB.84.125451
Abstract: At the interface of electrostatic potential kink profiles, one-dimensional chiral states are found in bilayer graphene (BLG). Such structures can be created by applying an asymmetric potential to the upper and the lower layers of BLG. We found the following: (i) due to the strong confinement by the single kink profile, the unidirectional states are only weakly affected by a magnetic field; (ii) increasing the smoothness of the kink potential results in additional bound states, which are topologically different from those chiral states; and (iii) in the presence of a kink-antikink potential, the overlap between the oppositely moving chiral states results in the appearance of crossing and anticrossing points in the energy spectrum. This leads to the opening of tunable minigaps in the spectrum of the unidirectional topological states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 50
DOI: 10.1103/PhysRevB.84.125451
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“Dynamic transitions between metastable states in a superconducting ring”. Vodolazov DI, Peeters FM, Physical review : B : condensed matter and materials physics 66, 054537 (2002). http://doi.org/10.1103/PhysRevB.66.054537
Abstract: Applying the time-dependent Ginzburg-Landau equations, transitions between metastable states of a superconducting ring are investigated in the presence of an external magnetic field. It is shown that if the ring exhibits several metastable states at a particular magnetic field, the transition from one metastable state to another one is governed by both the relaxation time of the absolute value of the order parameter tau(\psi\) and the relaxation time of the phase of the order parameter tau(phi). We found that the larger the ratio tau(\psi\)/tau(phi), the closer the final state will be to the absolute minimum of the free energy, i.e., the thermodynamic equilibrium. The transition to the final state occurs through a subsequent set of single phase slips at a particular point along the ring.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 34
DOI: 10.1103/PhysRevB.66.054537
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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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“Trions in quantum wells”. Peeters FM, Riva C, Varga K, Physica: B : condensed matter 300, 139 (2001). http://doi.org/10.1016/S0921-4526(01)00577-4
Abstract: An overview is given of our investigation of the energy levels and of the correlation functions of the negatively and positively charged excitons (also called trions) in quantum wells in the presence of a perpendicular magnetic field, A detailed comparison is made with available experimental data in III-V and II-VI semiconductor quantum wells. (C) 2001 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 31
DOI: 10.1016/S0921-4526(01)00577-4
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“Interface controlled electronic variations in correlated heterostructures”. Gehrke K, Moshnyaga V, Samwer K, Lebedev OI, Verbeeck J, Kirilenko D, Van Tendeloo G, Physical review : B : condensed matter and materials physics 82, 113101 (2010). http://doi.org/10.1103/PhysRevB.82.113101
Abstract: An interface modification of (LaCa)MnO3-BaTiO3 superlattices was found to massively influence magnetic and magnetotransport properties. Moreover it determines the crystal structure of the manganite layers, changing it from orthorhombic (Pnma) for the conventional superlattice (cSL), to rhombohedral (R3̅ c) for the modified one (mSL). While the cSL shows extremely nonlinear ac transport, the mSL is an electrically homogeneous material. The observations go beyond an oversimplified picture of dead interface layers and evidence the importance of electronic correlations at perovskite interfaces.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 9
DOI: 10.1103/PhysRevB.82.113101
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