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“Enhanced stability of the square lattice of a classical bilayer Wigner crystal”. Schweigert IV, Schweigert VA, Peeters FM, Physical review : B : condensed matter and materials physics 60, 14665 (1999). http://doi.org/10.1103/PhysRevB.60.14665
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 31
DOI: 10.1103/PhysRevB.60.14665
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“Stroboscopic phenomena in superconductors with dynamic pinning landscape”. Jelić, ŽL, Milošević, MV, Van de Vondel J, Silhanek AV, Scientific reports 5, 14604 (2015). http://doi.org/10.1038/srep14604
Abstract: Introducing artificial pinning centers is a well established strategy to trap quantum vortices and increase the maximal magnetic field and applied electric current that a superconductor can sustain without dissipation. In case of spatially periodic pinning, a clear enhancement of the superconducting critical current arises when commensurability between the vortex configurations and the pinning landscape occurs. With recent achievements in (ultrafast) optics and nanoengineered plasmonics it has become possible to exploit the interaction of light with superconductivity, and create not only spatially periodic imprints on the superconducting condensate, but also temporally periodic ones. Here we show that in the latter case, temporal matching phenomena develop, caused by stroboscopic commensurability between the characteristic frequency of the vortex motion under applied current and the frequency of the dynamic pinning. The matching resonances persist in a broad parameter space, including magnetic field, driving current, or material purity, giving rise to unusual features such as externally variable resistance/impedance and Shapiro steps in current-voltage characteristics. All features are tunable by the frequency of the dynamic pinning landscape. These findings open further exploration avenues for using flashing, spatially engineered, and/or mobile excitations on superconductors, permitting us to achieve advanced functionalities.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.259
Times cited: 29
DOI: 10.1038/srep14604
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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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“Rearrangement of the vortex lattice due to instabilities of vortex flow”. Vodolazov DY, Peeters FM, Physical review : B : condensed matter and materials physics 76, 014521 (2007). http://doi.org/10.1103/PhysRevB.76.014521
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 103
DOI: 10.1103/PhysRevB.76.014521
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“Oscillations of the superconducting temperature induced by quantum well states in thin metallic films: numerical solution of the Bogoliubov-de Gennes equations”. Shanenko AA, Croitoru MD, Peeters FM, Physical review : B : condensed matter and materials physics 75, 014519 (2007). http://doi.org/10.1103/PhysRevB.75.014519
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 85
DOI: 10.1103/PhysRevB.75.014519
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“Vortical versus skyrmionic states in mesoscopic p-wave superconductors”. Fernández Becerra V, Sardella E, Peeters FM, Milošević, MV, Physical review B 93, 014518 (2016). http://doi.org/10.1103/PhysRevB.93.014518
Abstract: We investigate the superconducting states that arise as a consequence of mesoscopic confinement and a multicomponent order parameter in the Ginzburg-Landau model for p-wave superconductivity. Conventional vortices, but also half-quantum vortices and skyrmions, are found as the applied magnetic field and the anisotropy parameters of the Fermi surface are varied. The solutions are well differentiated by a topological charge that for skyrmions is given by the Hopf invariant and for vortices by the circulation of the superconducting velocity. We revealed several unique states combining vortices and skyrmions, their possible reconfiguration with varied magnetic field, as well as temporal and field-induced transitions between vortical and skyrmionic states.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 28
DOI: 10.1103/PhysRevB.93.014518
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“Latent superconductivity at parallel interfaces in a superlattice dominated by another collective quantum phase”. Moura VN, Dantas DS, Farias GA, Chaves A, Milošević, MV, Physical review B 106, 014516 (2022). http://doi.org/10.1103/PHYSREVB.106.014516
Abstract: We theoretically examine behavior of superconductivity at parallel interfaces separating the domains of another dominant collective excitation, such as charge density waves or spin density waves. Due to their competitive coupling in a two-component Ginzburg-Landau model, suppression of the dominant order parameter at the interfacial planes allows for nucleation of the (hidden) superconducting order parameter at those planes. In such a case, we demonstrate how the number of the parallel interfacial planes and the distance between them are linked to the number and the size of the emerging superconducting gaps in the system, as well as the versatility and temperature evolution of the possible superconducting phases. These findings bear relevance to a broad selection of known layered superconducting materials, as well as to further design of artificial (e.g., oxide) superlattices, where the interplay between competing order parameters paves the way towards otherwise unattainable superconducting states, some with enhanced superconducting critical temperature.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
DOI: 10.1103/PHYSREVB.106.014516
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“Two-shell vortex and antivortex dynamics in a Corbino superconducting disk”. Cabral LRE, de Aquino BRCHT, de Souza Silva CC, Milošević, MV, Peeters FM, Physical review : B : condensed matter and materials physics 93, 014515 (2016). http://doi.org/10.1103/PhysRevB.93.014515
Abstract: We examine theoretically the dynamics of two vortex shells in pinning-free superconducting thin disks in the Corbino geometry. In the first considered case, the inner shell is composed of vortices and the outer one of antivortices, corresponding to a state induced by the stray field of an off-plane magnetic dipole placed on top of the superconductor. In the second considered case, both shells comprise vortices induced by a homogeneous external field. We derive the equation of motion for each shell within the Bardeen-Stephen model and study the dynamics analytically by assuming both shells are rigid and commensurate. In both cases, two distinct regimes for vortex shell motion are identified: For low applied currents the entire configuration rotates rigidly, while above a threshold current the shells decouple from each other and rotate at different angular velocities. Analytical expressions for the decoupling current, the recombination time in the decoupled phases, as well as the voltage-current characteristics are presented. Our analytical results are in excellent agreement with numerical molecular dynamics simulations of the full many-vortex problem.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PhysRevB.93.014515
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“Collective vortex phases in periodic plus random pinning potential”. Pogosov WV, Misko VR, Zhao HJ, Peeters FM, Physical review : B : solid state 79, 014504 (2009). http://doi.org/10.1103/PhysRevB.79.014504
Abstract: We study theoretically the simultaneous effect of regular and random pinning potentials on the vortex lattice structure at filling factor of 1. This structure is determined by a competition between the square symmetry of regular pinning array, by the intervortex interaction favoring a triangular symmetry, and by the randomness trying to depin vortices from their regular positions. Both analytical and molecular-dynamics approaches are used. We construct a phase diagram of the system in the plane of regular and random pinning strengths and determine typical vortex lattice defects appearing in the system due to the disorder. We find that the total disordering of the vortex lattice can occur either in one step or in two steps. For instance, in the limit of weak pinning, a square lattice of pinned vortices is destroyed in two steps. First, elastic chains of depinned vortices appear in the film; but the vortex lattice as a whole remains still pinned by the underlying square array of regular pinning sites. These chains are composed into fractal-like structures. In a second step, domains of totally depinned vortices are generated and the vortex lattice depins from regular array.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.79.014504
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“Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene”. Ao ZM, Peeters FM, The journal of physical chemistry: C : nanomaterials and interfaces 114, 14503 (2010). http://doi.org/10.1021/jp103835k
Abstract: Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.536
Times cited: 110
DOI: 10.1021/jp103835k
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“Advanced first-principles theory of superconductivity including both lattice vibrations and spin fluctuations : the case of FeB4”. Bekaert J, Aperis A, Partoens B, Oppeneer PM, Milošević, MV, Physical review B 97, 014503 (2018). http://doi.org/10.1103/PHYSREVB.97.014503
Abstract: <script type='text/javascript'>document.write(unpmarked('We present an advanced method to study spin fluctuations in superconductors quantitatively and entirely from first principles. This method can be generally applied to materials where electron-phonon coupling and spin fluctuations coexist. We employ it here to examine the recently synthesized superconductor iron tetraboride (FeB4) with experimental T-c similar to 2.4 K [H. Gou et al., Phys. Rev. Lett, 111, 157002 (2013)]. We prove that FeB4 is particularly prone to ferromagnetic spin fluctuations due to the presence of iron, resulting in a large Stoner interaction strength, I = 1.5 eV, as calculated from first principles. The other important factor is its Fermi surface that consists of three separate sheets, among which two are nested ellipsoids. The resulting susceptibility has a ferromagnetic peak around q = 0, from which we calculated the repulsive interaction between Cooper pair electrons using the random phase approximation. Subsequently, we combined the electron-phonon interaction calculated from first principles with the spin fluctuation interaction in fully anisotropic Eliashberg theory calculations. We show that the resulting superconducting gap spectrum is conventional, yet very strongly depleted due to coupling to the spin fluctuations. The critical temperature decreases from T-c = 41 K, if they are not taken into account, to T-c = 1.7 K, in good agreement with the experimental value.'));
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 23
DOI: 10.1103/PHYSREVB.97.014503
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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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“Reversible ratchet effects in a narrow superconducting ring”. Jiang J, Wang Y-L, Milošević, MV, Xiao Z-L, Peeters FM, Chen Q-H, Physical Review B 103, 014502 (2021). http://doi.org/10.1103/PHYSREVB.103.014502
Abstract: We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 4
DOI: 10.1103/PHYSREVB.103.014502
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“Free surfaces recast superconductivity in few-monolayer MgB2 : combined first-principles and ARPES demonstration”. Bekaert J, Bignardi L, Aperis A, van Abswoude P, Mattevi C, Gorovikov S, Petaccia L, Goldoni A, Partoens B, Oppeneer PM, Peeters FM, Milošević, MV, Rudolf P, Cepek C, Scientific reports 7, 14458 (2017). http://doi.org/10.1038/S41598-017-13913-Z
Abstract: <script type='text/javascript'>document.write(unpmarked('Two-dimensional materials are known to harbour properties very different from those of their bulk counterparts. Recent years have seen the rise of atomically thin superconductors, with a caveat that superconductivity is strongly depleted unless enhanced by specific substrates, intercalants or adatoms. Surprisingly, the role in superconductivity of electronic states originating from simple free surfaces of two-dimensional materials has remained elusive to date. Here, based on first-principles calculations, anisotropic Eliashberg theory, and angle-resolved photoemission spectroscopy (ARPES), we show that surface states in few-monolayer MgB2 make a major contribution to the superconducting gap spectrum and density of states, clearly distinct from the widely known, bulk-like sigma-and pi-gaps. As a proof of principle, we predict and measure the gap opening on the magnesium-based surface band up to a critical temperature as high as similar to 30 K for merely six monolayers thick MgB2. These findings establish free surfaces as an unavoidable ingredient in understanding and further tailoring of superconductivity in atomically thin materials.'));
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.259
Times cited: 27
DOI: 10.1038/S41598-017-13913-Z
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“Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian”. Sabani D, Bacaksiz C, Milošević, MV, Physical Review B 102, 014457 (2020). http://doi.org/10.1103/PHYSREVB.102.014457
Abstract: The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 13
DOI: 10.1103/PHYSREVB.102.014457
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“Strain enhancement of acoustic phonon limited mobility in monolayer TiS3”. Aierken Y, Çakir D, Peeters FM, Physical chemistry, chemical physics 18, 14434 (2016). http://doi.org/10.1039/c6cp01809b
Abstract: Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.123
Times cited: 24
DOI: 10.1039/c6cp01809b
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“Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃, and the antiferromagnet FeCl₂, : a detailed first-principles study”. Tiwari S, Van de Put ML, Sorée B, Vandenberghe WG, Physical Review B 103, 014432 (2021). http://doi.org/10.1103/PHYSREVB.103.014432
Abstract: We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
DOI: 10.1103/PHYSREVB.103.014432
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“Manipulation of magnetic skyrmions by superconducting vortices in ferromagnet-superconductor heterostructures”. Menezes RM, Neto JFS, de Souza Silva CC, Milošević, MV, Physical review B 100, 014431 (2019). http://doi.org/10.1103/PHYSREVB.100.014431
Abstract: Dynamics of magnetic skyrmions in hybrid ferromagnetic films harbors interesting physical phenomena and holds promise for technological applications. In this work, we discuss the behavior of magnetic skyrmions when coupled to superconducting vortices in a ferromagnet-superconductor heterostructure. We use numerical simulations and analytic arguments within London and Thiele formalisms to reveal broader possibilities for manipulating the skyrmion-vortex dynamic correlations in the hybrid system, that are not possible in its separated constituents. We explore the thresholds of particular dynamic phases, and quantify the phase diagram as a function of the relevant material parameters, applied current, and induced magnetic torques. Finally, we demonstrate the broad and precise tunability of the skyrmion Hall angle in the presence of vortices, with respect to currents applied to either or both the superconductor and the ferromagnet within the heterostructure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PHYSREVB.100.014431
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“Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials”. Demiroglu I, Karaaslan Y, Kocabas T, Keceli M, Vazquez-Mayagoitia A, Sevik C, Journal Of Physical Chemistry C 125, 14409 (2021). http://doi.org/10.1021/ACS.JPCC.1C01888
Abstract: Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 4.536
DOI: 10.1021/ACS.JPCC.1C01888
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“Remote Wigner polaron in a magnetic field”. Kato H, Peeters FM, Physical review : B : condensed matter and materials physics 59, 14342 (1999). http://doi.org/10.1103/PhysRevB.59.14342
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 3
DOI: 10.1103/PhysRevB.59.14342
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“Composite fermions in tilded magnetic fields and the effect of the confining potential width on the composite fermion effective mass”. Gee PJ, Peeters FM, Singleton J, Uji S, Aoki H, Foxon CTB, Harris JJ, Physical review : B : condensed matter and materials physics 54, R14313 (1996)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 15
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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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“Diffusion-to-streaming transition in a two-dimensional electron system in a polar semiconductor”. Xu W, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 43, 14134 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 24
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“Intense-terahertz-laser-modulated magnetopolaron effect on shallow-donor states in the presence of magnetic field in the Voigt configuration”. Wang W, Van Duppen B, Peeters FM, Physical review B 99, 014114 (2019). http://doi.org/10.1103/PHYSREVB.99.014114
Abstract: The laser-modulated magnetopolaron effect on shallow donors in semiconductors is investigated in the presence of a magnetic field in the Voigt configuration. A nonperturbative approach is used to describe the electron-photon interaction by including the radiation field in an exact way via a laser-dressed interaction potential. Through a variational approach we evaluate the donor binding energy. We find that the interaction strength of the laser-dressed Coulomb potential in the z direction cannot only be enhanced but also weakened by the radiation field, while that in the x-y plane is only weakened. In this way, the binding energy of the states with odd z parity, like 2p(z) can be decreased or increased with respect to its static binding energy by the radiation field, while that of the other states can be only decreased. Furthermore, all binding energies become insensitive to the magnetic field if the radiation field is strong. The magnetopolaron effect on these energies is studied within second-order time-dependent perturbation theory. In the nonresonant region, a laser-modulated magnetopolaron correction, including the effect of single-photon processes, is observed. In the resonant region, a laser-modulated magnetopolaron effect, accompanied by the emission and absorption of a single photon, is found. Moreover, the 1s -> 2p(+) transition, accompanied by the emission of a single photon, is tuned by the radiation field into resonance with the longitudinal-optical phonon branch. This is electrically analogous to the magnetopolaron effect, and therefore we name it the dynamical magnetopolaron effect. Finally, by changing the frequency of the radiation field, these interesting effects can be tuned to be far away from the reststrahlen band and, therefore, can be detected experimentally. This in turn provides a direct measure of the electron-phonon interaction.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PHYSREVB.99.014114
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“Structural and dynamical properties of a quasi-one-dimensional classical binary system”. Ferreira WP, Carvalho JCN, Oliveira PWS, Farias GA, Peeters FM, Physical review : B : condensed matter and materials physics 77, 014112 (2008). http://doi.org/10.1103/PhysRevB.77.014112
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 20
DOI: 10.1103/PhysRevB.77.014112
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“First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃”. Hassani H, Partoens B, Bousquet E, Ghosez P, Physical review B 105, 014107 (2022). http://doi.org/10.1103/PHYSREVB.105.014107
Abstract: Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
Times cited: 5
DOI: 10.1103/PHYSREVB.105.014107
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“Electronic and magnetic properties of single-layer FeCl₂, with defects”. Ceyhan E, Yagmurcukardes M, Peeters FM, Sahin H, Physical Review B 103, 014106 (2021). http://doi.org/10.1103/PHYSREVB.103.014106
Abstract: The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PHYSREVB.103.014106
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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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“Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions”. Nikolaev AV, Lamoen D, Partoens B, The journal of chemical physics 145, 014101 (2016). http://doi.org/10.1063/1.4954962
Abstract: In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 11
DOI: 10.1063/1.4954962
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“Interband optical absorption in a circular graphene quantum dot”. Grujić, M, Zarenia M, Tadić, M, Peeters FM, Physica scripta T149, 014056 (2012). http://doi.org/10.1088/0031-8949/2012/T149/014056
Abstract: We investigate the energy levels and optical properties of a circular graphene quantum dot in the presence of an external magnetic field perpendicular to the dot. Based on the Dirac-Weyl equation and assuming zero outward current at the edge of the dot we present the results for two different types of boundary conditions, i.e. infinite-mass (IMBC) and zigzag boundary conditions. We found that the dot with zigzag edges displays a zero-energy state in the energy spectra while this is not the case for the IMBCs. For both boundary conditions, the confinement becomes dominated by the magnetic field, where the energy levels converge to the Landau levels as the magnetic field increases. The effect of boundary conditions on the electron-and hole-energy states is found to affect the interband absorption spectra, where we found larger absorption in the case of IMBCs. The selection rules for interband optical transitions are determined and discussed for both boundary conditions.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.28
Times cited: 5
DOI: 10.1088/0031-8949/2012/T149/014056
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