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“Spin- and valley-dependent transport through arrays of ferromagnetic silicene junctions”. Missault N, Vasilopoulos P, Vargiamidis V, Peeters FM, Van Duppen B, Physical review : B : condensed matter and materials physics 92, 195423 (2015). http://doi.org/10.1103/PhysRevB.92.195423
Abstract: We study ballistic transport of Dirac fermions in silicene through arrays of barriers, of width d, in the presence of an exchange field M and a tunable potential of height U or depth-U. The spin-and valley-resolved conductances as functions of U or M, exhibit resonances away from the Dirac point (DP) and close to it a pronounced dip that becomes a gap when a critical electric field E-z is applied. This gap widens by increasing the number of barriers and can be used to realize electric field-controlled switching of the current. The spin p(s) and valley p(v) polarizations of the current near the DP increase with Ez or M and can reach 100% for certain of their values. These field ranges widen significantly by increasing the number of barriers. Also, ps and pv oscillate nearly periodically with the separation between barriers or wells and can be inverted by reversing M.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 54
DOI: 10.1103/PhysRevB.92.195423
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“Spin-current generation from Coulomb-Rashba interaction in semiconductor bilayers”. Glazov MM, Semina MA, Badalyan SM, Vignale G, Physical review : B : condensed matter and materials physics 84, 033305 (2011). http://doi.org/10.1103/PhysRevB.84.033305
Abstract: Electrons in double-layer semiconductor heterostructures experience a special type of spin-orbit interaction that arises in each layer from the perpendicular component of the Coulomb electric field created by electron-density fluctuations in the other layer. We show that this interaction, acting in combination with the usual spin-orbit interaction, can generate a spin current in one layer when a charge current is driven in the other. This effect is distinct symmetrywise from the spin-Hall drag. The spin current is not, in general, perpendicular to the drive current.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 5
DOI: 10.1103/PhysRevB.84.033305
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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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“Spin-dependent magnetotransport through a ring due to spin-orbit interaction”. Molnár B, Peeters FM, Vasilopoulos P, Physical review : B : condensed matter and materials physics 69, 155335 (2004). http://doi.org/10.1103/PhysRevB.69.155335
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 199
DOI: 10.1103/PhysRevB.69.155335
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“Spin-dependent tunneling in diluted magnetic semiconductor trilayer structures”. Krstajic P, Peeters FM, Physical review : B : condensed matter and materials physics 72, 125350 (2005). http://doi.org/10.1103/PhysRevB.72.125350
Abstract: Tunneling of holes through a trilayer structure made of two diluted magnetic semiconductors, (Ga,Mn)As, separated by a thin layer of nonmagnetic AlAs is investigated. The problem is treated within the 6x6 Luttinger-Kohn model for valence bands with the split-off band included. The influence of the spin-orbit coupling is pronounced as the spin-splitting Delta(ex) is comparable with the split-off Delta(SO) splitting. It is assumed that direct tunneling is the dominant mechanism due to the high quality of the tunnel junctions. Our theoretical results predict the correct order of magnitude for the tunneling magnetoresistance ratio, but various other effects, such as scattering on impurities and defects, should be included in order to realize a quantitative agreement with experiment.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 8
DOI: 10.1103/PhysRevB.72.125350
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“Spin-orbit interaction controlled properties of two-dimensional superlattices”. Földi P, Szaszkó-Bogár V, Peeters FM, Physical review : B : condensed matter and materials physics 82, 115302 (2010). http://doi.org/10.1103/PhysRevB.82.115302
Abstract: The band structure of two-dimensional artificial superlattices in the presence of (Rashba-type) spin-orbit interaction (SOI) is presented. The position and shape of the energy bands in these spintronic crystals depend on the geometry as well as the strength of the SOI, which can be tuned by external gate voltages. For finite mesoscopic arrays, we show that their conductance properties and possible applications can be understood from these spin-dependent band diagrams.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 6
DOI: 10.1103/PhysRevB.82.115302
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“Spin-orbit-interaction induced singularity of the charge density relaxation propagator”. Badalyan SM, Matos-Abiague A, Fabian J, Vignale G, Peeters FM, Physical review : B : condensed matter and materials physics 88, 195402 (2013). http://doi.org/10.1103/PhysRevB.88.195402
Abstract: The charge density relaxation propagator of a two-dimensional electron system, which is the slope of the imaginary part of the polarization function, exhibits singularities for bosonic momenta having the order of the spin-orbit momentum and depending on the momentum orientation. We have provided an intuitive understanding for this nonanalytic behavior in terms of the interchirality subband electronic transitions, induced by the combined action of Bychkov-Rashba (BR) and Dresselhaus (D) spin-orbit coupling. It is shown that the regular behavior of the relaxation propagator is recovered in the presence of only one BR or D spin-orbit field or for spin-orbit interaction with equal BR and D coupling strengths. This creates a new possibility to influence carrier relaxation properties by means of an applied electric field.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 2
DOI: 10.1103/PhysRevB.88.195402
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“Spin-polarized ballistic transport in diluted magnetic semiconductor quantum wire systems”. Chang K, Peeters FM, Physical review : B : condensed matter and materials physics 68, 205320 (2003). http://doi.org/10.1103/PhysRevB.68.205320
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 23
DOI: 10.1103/PhysRevB.68.205320
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“Spin-polarized tunneling through a diluted magnetic semiconductor quantum dot”. Chang K, Chan KS, Peeters FM, Physical review : B : condensed matter and materials physics 71, 155309 (2005). http://doi.org/10.1103/PhysRevB.71.155309
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 15
DOI: 10.1103/PhysRevB.71.155309
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“Spin-torque effects in metallic magnetic multilayers in the ballistic regime”. Krstajić, PM, Keller M, Peeters FM, Physical review : B : condensed matter and materials physics 77, 174428 (2008). http://doi.org/10.1103/PhysRevB.77.174428
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 2
DOI: 10.1103/PhysRevB.77.174428
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“Spintronic single-qubit gate based on a quantum ring with spin-orbit interaction”. Földi P, Molnár B, Benedict MG, Peeters FM, Physical review : B : condensed matter and materials physics 71, 033309 (2005). http://doi.org/10.1103/PhysRevB.71.033309
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 126
DOI: 10.1103/PhysRevB.71.033309
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“Spiral graphone and one-sided fluorographene nanoribbons”. Neek-Amal M, Beheshtian J, Shayeganfar F, Singh SK, Los JH, Peeters FM, Physical review : B : condensed matter and materials physics 87, 075448 (2013). http://doi.org/10.1103/PhysRevB.87.075448
Abstract: The instability of a free-standing one-sided hydrogenated/fluorinated graphene nanoribbon, i.e., graphone/fluorographene, is studied using ab initio, semiempirical, and large-scale molecular dynamics simulations. Free-standing semi-infinite armchairlike hydrogenated/fluorinated graphene (AC-GH/AC-GF) and boatlike hydrogenated/fluorinated graphene (B-GH/B-GF) (nanoribbons which are periodic along the zigzag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GH and B-GF are energetically more favorable than spiral AC-GH and AC-GF which is opposite to the double-sided flat hydrogenated/fluorinated graphene, i.e., graphane/fluorographene. We found that the packed, spiral structures exhibit an unexpected localized highest occupied molecular orbital and lowest occupied molecular orbital at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least T = 1000 K within our simulation time of 1 ns. DOI: 10.1103/PhysRevB.87.075448
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.87.075448
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“Spiral ground state against ferroelectricity in the frustrated magnet BiMnFe2O6”. Abakumov AM, Tsirlin AA, Perez-Mato JM, Petřiček V, Rosner H, Yang T, Greenblatt M, Physical review : B : condensed matter and materials physics 83, 214402 (2011). http://doi.org/10.1103/PhysRevB.83.214402
Abstract: The spiral magnetic structure and underlying spin lattice of BiMnFe2O6 are investigated by low-temperature neutron powder diffraction and density functional theory band structure calculations. In spite of the random distribution of the Mn3+ and Fe3+ cations, this centrosymmetric compound undergoes a transition into an incommensurate antiferromagnetically ordered state below TN≃220 K. The magnetic structure is characterized by the propagation vector k=[0,β,0] with β≃0.14 and the P221211′(0β0)0s0s magnetic superspace symmetry. It comprises antiferromagnetic helixes propagating along the b axis. The magnetic moments lie in the ac plane and rotate about π(1+β)≃204.8-deg angle between the adjacent magnetic atoms along b. The spiral magnetic structure arises from the peculiar frustrated arrangement of exchange couplings in the ab plane. The antiferromagnetic coupling along the c axis cancels the possible electric polarization and prevents ferroelectricity in BiMnFe2O6.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 12
DOI: 10.1103/PhysRevB.83.214402
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“Spontaneous Chirality Evolved at the Au–Ag Interface in Plasmonic Nanorods”. Sa J, Hu N, Heyvaert W, Van Gordon K, Li H, Wang L, Bals S, Liz-Marzán LM, Ni W, Chemistry of materials (2023). http://doi.org/10.1021/acs.chemmater.3c01044
Abstract: Chiral ligands are considered a required ingredient during the synthesis of dissymmetric plasmonic metal nanocrystals. The mechanism behind the generation of chiral structures involves the formation of high Miller index chiral facets, induced by the adsorption of such chiral ligands. We found however that, chirality can also evolve spontaneously, without the involvement of any chiral ligands, during the co-deposition of Au and Ag on Au nanorods. When using a specific Au/Ag ratio, phase segregation of the two metals leads to an interface within the obtained AuAg shell, which can be exposed by removing the Ag component via oxidative etching. Although a close-to-racemic mixture of chiral Au nanorods with right and left handedness is found in solution, electron tomography analysis evidences left- and righthanded helicities, both at the Au-Ag interface and at the exposed surface of Au NRs after Ag etching. The helicity profile of the NRs indicates dominating inclination angles in a range from 30° to 60°. Single-particle optical characterization also reveals random handedness in the plasmonic response of individual nanorods. We hypothesize that, the origin of chirality is related with symmetry breaking during the co-deposition of Au and Ag, through an initial perturbation in a small region on the Au-Ag interface that eventually leads to chiral segregation throughout the nanocrystal.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.6
DOI: 10.1021/acs.chemmater.3c01044
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“Spontaneous emergence of Josephson junctions in homogeneous rings of single-crystal Sr₂RuO₄”. Yasui Y, Lahabi K, Fernández Becerra V, Fermin R, Anwar MS, Yonezawa S, Terashima T, Milošević, MV, Aarts J, Maeno Y, npj Quantum Materials 5, 21 (2020). http://doi.org/10.1038/S41535-020-0223-7
Abstract: The chiral p-wave order parameter in Sr2RuO4 would make it a special case amongst the unconventional superconductors. A consequence of this symmetry is the possible existence of superconducting domains of opposite chirality. At the boundary of such domains, the locally suppressed condensate can produce an intrinsic Josephson junction. Here, we provide evidence of such junctions using mesoscopic rings, structured from Sr2RuO4 single crystals. Our order parameter simulations predict such rings to host stable domain walls across their arms. This is verified with transport experiments on loops, with a sharp transition at 1.5 K, which show distinct critical current oscillations with periodicity corresponding to the flux quantum. In contrast, loops with broadened transitions at around 3 K are void of such junctions and show standard Little-Parks oscillations. Our analysis demonstrates the junctions are of intrinsic origin and makes a compelling case for the existence of superconducting domains.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 10
DOI: 10.1038/S41535-020-0223-7
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“Spontaneous self-assembly of Perovskite nanocrystals into electronically coupled supercrystals : toward filling the green gap”. Tong Y, Yao E-P, Manzi A, Bladt E, Wang K, Doeblinger M, Bals S, Mueller-Buschbaum P, Urban AS, Polavarapu L, Feldmann J, Advanced materials 30, 1801117 (2018). http://doi.org/10.1002/ADMA.201801117
Abstract: Self-assembly of nanoscale building blocks into ordered nanoarchitectures has emerged as a simple and powerful approach for tailoring the nanoscale properties and the opportunities of using these properties for the development of novel optoelectronic nanodevices. Here, the one-pot synthesis of CsPbBr3 perovskite supercrystals (SCs) in a colloidal dispersion by ultrasonication is reported. The growth of the SCs occurs through the spontaneous self-assembly of individual nanocrystals (NCs), which form in highly concentrated solutions of precursor powders. The SCs retain the high photoluminescence (PL) efficiency of their NC subunits, however also exhibit a redshifted emission wavelength compared to that of the individual nanocubes due to interparticle electronic coupling. This redshift makes the SCs pure green emitters with PL maxima at approximate to 530-535 nm, while the individual nanocubes emit a cyan-green color (approximate to 512 nm). The SCs can be used as an emissive layer in the fabrication of pure green light-emitting devices on rigid or flexible substrates. Moreover, the PL emission color is tunable across the visible range by employing a well-established halide ion exchange reaction on the obtained CsPbBr3 SCs. These results highlight the promise of perovskite SCs for light emitting applications, while providing insight into their collective optical properties.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 19.791
Times cited: 161
DOI: 10.1002/ADMA.201801117
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“SrTiO3(100)/(LaMnO3)m(SrMnO3)n layered heterostructures: a combined EELS and TEM study”. Verbeeck J, Lebedev OI, Van Tendeloo G, Mercey B, Physical review : B : condensed matter and materials physics 66, 184426 (2002). http://doi.org/10.1103/PhysRevB.66.184426
Abstract: Epitaxially grown heterostructures consisting of alternating layers of LaMnO(3) (LMO, 9 or 15 unit cells) and SrMnO(3) (SMO, 4 or 6 unit cells) on a SrTiO(3)(100) (STO(100)) substrate have been studied by a combination of high resolution transmission electron microscopy (HRTEM), electron diffraction, quantitative electron energy loss spectroscopy (EELS) with model fitting, energy filtered TEM (EFTEM) and imaging spectroscopy on an atomic scale. The combination of these techniques is necessary for the structural, chemical, and electronic characterization of these heterostructures. A model is proposed containing chemically and structurally sharp interfaces. The SrMnO(3) layers are stabilized in a Pm3m structure between two LMO layers. Tensile stress causes oxygen deficiency in the SMO layers increasing the number of 3d electrons on the Mn sites to resemble the Mn(3+) sites in LMO. The energy loss near edge structure (ELNES) of O and Mn is compared for both LMO and SMO layers and shows that the Mn-O bonds have a partially covalent character. The absence of a strong valency effect in the Mn ELNES is due to the oxygen vacancies in SMO.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 32
DOI: 10.1103/PhysRevB.66.184426
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“Sr3Fe5/4Mo3/4O6.9, an n = 2 Ruddlesden-Popper phase: synthesis and properties”. Whaley LW, Lobanov MV, Sheptyakov D, Croft M, Ramanujachary KV, Lofland S, Stephens PW, Her JH, Van Tendeloo G, Rossell M, Greenblatt M;, Chemistry of materials 18, 3448 (2006). http://doi.org/10.1021/cm060482z
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 15
DOI: 10.1021/cm060482z
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“Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials”. Vets C, Neyts EC, The journal of physical chemistry: C : nanomaterials and interfaces 121, 15430 (2017). http://doi.org/10.1021/ACS.JPCC.7B02880
Abstract: Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 2
DOI: 10.1021/ACS.JPCC.7B02880
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“Stability and crystal structures of iron carbides : a comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations”. Fang CM, van Huis MA, Thijsse BJ, Zandbergen HW, Physical review : B : condensed matter and materials physics 85, 054116 (2012). http://doi.org/10.1103/PhysRevB.85.054116
Abstract: Iron carbides play a crucial role in steel manufacturing and processing and to a large extent determine the physical properties of steel products. The modified embedded atom method (MEAM) in combination with Lee's Fe-C potential is a good candidate for molecular dynamics simulations on larger Fe-C systems. Here, we investigate the stability and crystal structures of pure iron and binary iron carbides using MEAM and compare them with the experimental data and quantum-mechanical density functional theory calculations. The analysis shows that the Fe-C potential gives reasonable results for the relative stability of iron and iron carbides. The performance of MEAM for the prediction of the potential energy and the calculated lattice parameters at elevated temperature for pure iron phases and cementite are investigated as well. The conclusion is that Lee's MEAM Fe-C potential provides a promising basis for further molecular dynamics simulations of Fe-C alloys and steels at lower temperatures (up to 800 K).
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.85.054116
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“Stability and structures of the CFCC-TmC phases : a first-principles study”. Fang CM, van Huis MA, Zandbergen HW, Computational materials science 51, 146 (2012). http://doi.org/10.1016/j.commatsci.2011.07.017
Abstract: The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.292
Times cited: 18
DOI: 10.1016/j.commatsci.2011.07.017
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“Stability and transition between vortex configurations in square mesoscopic samples with antidots”. Berdiyorov GR, Baelus BJ, Milošević, MV, Peeters FM, Physical review : B : condensed matter and materials physics 68, 174521 (2003). http://doi.org/10.1103/PhysRevB.68.174521
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 51
DOI: 10.1103/PhysRevB.68.174521
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“Stability criterion for large bipolarons in a polaron-gas background”. Smondyrev MA, Shanenko AA, Devreese JT, Physical review : B : condensed matter and materials physics 63, 024302 (2001)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.836
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“Stability of fractional vortex states in a two-band mesoscopic superconductor”. Pina JC, de Souza Silva CC, Milošević, MV, Physical review : B : condensed matter and materials physics 86, 024512 (2012). http://doi.org/10.1103/PhysRevB.86.024512
Abstract: We investigate the stability of noncomposite fractional vortex states in a mesoscopic two-band superconductor within the two-component Ginzburg-Landau model. Our analysis explicitly takes into account the relationship between the model parameters and microscopic material parameters, such as partial density of states, Fermi velocities and elements of the electron-phonon coupling matrix. We have found that states with different phase winding number in each band (L-1 not equal L-2) and fractional flux can exist in many different configurations, including rather unconventional ones where the dominating band carries larger winding number and states where vertical bar L-1 – L-2 vertical bar > 1. We present a detailed analysis of the stability of the observed vortex structures with respect to changing the microscopic parameters, showing that, in the weak coupling case, fractional vortex states can be assessed in essentially the whole range of temperatures and applied magnetic fields in which both bands are active. Finally, we propose an efficient way of increasing the range of parameters for which these fractional vortex states can be stabilized. In particular, our proposal allows for observation of fractional vortex structures in materials with stronger coupling, where those states are forbidden at a homogeneous field. This is accomplished with the help of the stray fields of a suitably prepared magnetic dot placed nearby the superconducting disk.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 38
DOI: 10.1103/PhysRevB.86.024512
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“Stability of multipolaron matter”. Smondyrev MA, Verbist G, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 47, 2596 (1993). http://doi.org/10.1103/PhysRevB.47.2596
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 10
DOI: 10.1103/PhysRevB.47.2596
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“Stability of Sb-Te layered structures : first-principles study”. Govaerts K, Sluiter MHF, Partoens B, Lamoen D, Physical review : B : condensed matter and materials physics 85, 144114 (2012). http://doi.org/10.1103/PhysRevB.85.144114
Abstract: Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.85.144114
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“Stability, dynamical properties and melting of a classical bi-layer Wigner crystal”. Goldoni G, Peeters FM, Physical review : B : condensed matter and materials physics 53, 4591 (1996). http://doi.org/10.1103/PhysRevB.53.4591
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 117
DOI: 10.1103/PhysRevB.53.4591
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“Stabilization of mercury-based superconductors by foreign cations”. Raveau B, Michel C, Hervieu M, Van Tendeloo G, Maignan A, Annales de chimie (1914)
T2 –, 4th North-African Materials Science Symposium (JMSM 94), NOV 23-24, 1994, CASABLANCA, MOROCCO 19, 487 (1994)
Abstract: The recently discovered superconducting mercury-based cuprates HgBa2Can-1CunO2n+2+delta have proved difficult to synthesize as single phases and are sensitive to environment (CO2, moisture). The present paper gives an overview of new series mercury based superconductors, whose stabilisation is based on the fact that a foreign cation with a higher valency than Hg(II) must be introduced in the mercury layers, in order to fill up partially the oxygen vacancies of these layers. By this method, several new series of superconductors involving strontium instead of barium with critical temperatures ranging from 27 K to 95 K have been isolated : Hg0.5Bi0.5Sr2-xLaxCuO4+delta, Hg(0.5)Bi(0.5)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R Y, Nd, Pr), Pb0.7Hg0.3Sr2-xLaxCuO4+delta, Pb(0.7)Hg(0.3)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R = Y, Nd) Hg(1-x)Pr(x)Sr(2)A(1-x')Pr(x') Cu2O6+delta (A = Sr, Ca), Pb0.7Hg0.3Sr2Cu2CO3O7 and Hg1-xCrxSr2CuO4+delta. The behaviour of the praseodymium cuprates that exhibit a rather sharp transition and reach a Tc of 85 K is especially discussed. A method to synthesize new ''Ba-Hg'' superconducting cuprates with the 1212 structure at normal pressure with a Tc up to 110 K is also presented.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 2
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“Stabilization of vortex-antivortex configurations in mesoscopic superconductors by engineered pinning”. Geurts R, Milošević, MV, Peeters FM, Physical review : B : condensed matter and materials physics 75, 184511 (2007). http://doi.org/10.1103/PhysRevB.75.184511
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 22
DOI: 10.1103/PhysRevB.75.184511
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“Stabilized silicene within bilayer graphene : a proposal based on molecular dynamics and density-functional tight-binding calculations”. Berdiyorov GR, Neek-Amal M, Peeters FM, van Duin ACT, Physical review : B : condensed matter and materials physics 89, 024107 (2014). http://doi.org/10.1103/PhysRevB.89.024107
Abstract: Freestanding silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicenelike structures have been only realized on different substrates which turned out to exhibit versatile crystallographic structures that are very different from the theoretically predicted buckled phase of freestanding silicene. This calls for a different approach where silicene is stabilized using very weakly interacting surfaces. We propose here a route by using graphene bilayer as a scaffold. The confinement between the flat graphene layers results in a planar clustering of Si atoms with small buckling, which is energetically unfavorable in vacuum. Buckled hexagonal arrangement of Si atoms similar to freestanding silicene is observed for large clusters, which, in contrast to Si atoms on metallic surfaces, is only very weakly van der Waals coupled to the graphene layers. These clusters are found to be stable well above room temperature. Our findings, which are supported by density-functional tight-binding calculations, show that intercalating bilayer graphene with Si is a favorable route to realize silicene.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 43
DOI: 10.1103/PhysRevB.89.024107
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