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“Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations”. Brito BGA, Candido L, Hai G-Q, Peeters FM, Physical review : B : condensed matter and materials physics 92, 195416 (2015). http://doi.org/10.1103/PhysRevB.92.195416
Abstract: In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 22
DOI: 10.1103/PhysRevB.92.195416
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“Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus”. Çakir D, Sevik C, Peeters FM, Physical review : B : condensed matter and materials physics 92, 165406 (2015). http://doi.org/10.1103/PhysRevB.92.165406
Abstract: The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the framework of density functional theory. We find that inclusion of many-body effects (i.e., electron-electron and electron-hole interactions) modifies strongly both the electronic and optical properties of black phosphorus. While trilayer black phosphorus with a particular stacking type is found to be a metal by using semilocal functionals, it is predicted to have an electronic band gap of 0.82 eV when many-body effects are taken into account within the G(0)W(0) scheme. Though different stacking types result in similar energetics, the size of the band gap and the optical response of bilayer and trilayer phosphorene are very sensitive to the number of layers and the stacking type. Regardless of the number of layers and the type of stacking, bilayer and trilayer black phosphorus are direct band gap semiconductors whose band gaps vary within a range of 0.3 eV. Stacking arrangements that are different from the ground state structure in both bilayer and trilayer black phosphorus exhibit significant modified valence bands along the zigzag direction and result in larger hole effective masses. The optical gap of bilayer (trilayer) black phosphorus varies by 0.4 (0.6) eV when changing the stacking type. The calculated binding energy of the bound exciton hardly changes with the type of stacking and is found to be 0.44 (0.30) eV for bilayer (trilayer) phosphorous.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 127
DOI: 10.1103/PhysRevB.92.165406
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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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“Structural and phononic characteristics of nitrogenated holey graphene”. Sahin H, Physical review : B : condensed matter and materials physics 92, 085421 (2015). http://doi.org/10.1103/PhysRevB.92.085421
Abstract: Recent experimental studies showed that formation of a two-dimensional crystal structure of nitrogenated holey graphene (NHG) is possible. Similar to graphene, NHGs have an atomically thin and strong crystal structure. Using first-principles calculations, we investigate the structural, phononic, and thermal properties of monolayer NHG crystal. Our charge analysis reveals that the charged holey sites of NHG provide a reactive ground for further functionalization by adatoms or molecules. We also found that similar to graphene, the NHG structure has quite high-frequency phonon modes and the presence of nitrogen atoms leads to the emergence of additional vibrational modes. Our phonon analysis reveals the presence of three characteristic Raman-active modes of NHG. Furthermore, the analysis of constant-volume heat capacity showed that the NHG structure has a linear temperature dependence in the low-temperature region. The strong lattice structure and unique thermal properties of the NHG crystal structure are desirable in nanoscale device applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 49
DOI: 10.1103/PhysRevB.92.085421
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“TiS3 nanoribbons : width-independent band gap and strain-tunable electronic properties”. Kang J, Sahin H, Ozaydin HD, Senger RT, Peeters FM, Physical review : B : condensed matter and materials physics 92, 075413 (2015). http://doi.org/10.1103/PhysRevB.92.075413
Abstract: The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10(3) cm(2) V-1 s(-1). The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 55
DOI: 10.1103/PhysRevB.92.075413
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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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“Tuning the magnetic anisotropy in single-layer crystal structures”. Torun E, Sahin H, Bacaksiz C, Senger RT, Peeters FM, Physical review : B : condensed matter and materials physics 92, 104407 (2015). http://doi.org/10.1103/PhysRevB.92.104407
Abstract: The effect of an applied electric field and the effect of charging are investigated on themagnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that themagnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuningMAof these compounds. In addition, charging can rotate the easy-axis direction ofCo-on-graphene andOs-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 37
DOI: 10.1103/PhysRevB.92.104407
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“Acoustical polarons and bipolarons in two dimensions”. Farias GA, da Costa WB, Peeters FM, Physical review : B : condensed matter and materials physics 54, 12835 (1996). http://doi.org/10.1103/PhysRevB.54.12835
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 30
DOI: 10.1103/PhysRevB.54.12835
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“Asymptotic expansions in the path integral approach to the bipolaron problem”. Smondyrev MA, Devreese JT, Peeters FM, Physical review : B : condensed matter and materials physics 51, 15008 (1995). http://doi.org/10.1103/PhysRevB.51.15008
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 32
DOI: 10.1103/PhysRevB.51.15008
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“Binding energy of the barbell exciton”. Peeters FM, Golub JE, Physical review : B : condensed matter and materials physics 43, 5159 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 27
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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-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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“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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“Donor transition energy in GaAs-superlattices in a magnetic field along the growth axis”. Shi JM, Peeters FM, Hai GQ, Devreese JT, Physical review : B : condensed matter and materials physics 44, 5692 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 78
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“Dynamics of a quadrupolar glass”. Bostoen C, Michel KH, Physical review : B : condensed matter and materials physics 43, 4415 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 33
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“Electron-mobility in 2 coupled delta-layers”. Hai, Studart, Peeters FM, Physical review : B : condensed matter and materials physics 52, 11273 (1995). http://doi.org/10.1103/PhysRevB.52.11273
Abstract: The low-temperature transport properties are studied for electrons confined in delta-doped semiconductor structures with two sheets in parallel. The subband quantum mobility and transport mobility are calculated numerically for the Si delta-doped GaAs systems. The effect of coupling of the two delta layers on the electron transport is investigated. Our calculations are in good agreement with experimental results.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 25
DOI: 10.1103/PhysRevB.52.11273
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“Electron mobility in two coupled &delta, layers”. Hai GQ, Studart N, Peeters FM, Physical review : B : condensed matter and materials physics 52, 11273 (1995)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 24
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“Electron optical-phonon coupling in GaAs/AlxGa1-xAs quantum wells due to interface, slab and half-space modes”. Hai GQ, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 48, 4666 (1993). http://doi.org/10.1103/PhysRevB.48.4666
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 102
DOI: 10.1103/PhysRevB.48.4666
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“Electrophonon resonances in a quasi-two-dimensional electron system”. Xu W, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 48, 1562 (1993). http://doi.org/10.1103/PhysRevB.48.1562
Abstract: When the energy difference between two electric subbands in a quasi-two-dimensional electron system equals a LO-phonon energy, resonant scattering will occur. This leads to an enhancement of the scattering rate and, consequently, to a suppression of the conductivity. Changing the energy difference between the electric subbands (e.g., through a gate) leads to a series of electrophonon resonances in the conductivity. A detailed study is made of this effect for different confinement potentials. We found that the scattering processes where the emission of a phonon is involved are very important for the electrophonon resonance and that the size of the effect decreases with increasing temperature.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 45
DOI: 10.1103/PhysRevB.48.1562
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“Exact and approximate results for the polaron in one dimension”. Peeters FM, Smondyrev MA, Physical review : B : condensed matter and materials physics 43, 4920 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 16
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“Experimental determination of the Fermi surface of thin Sc1-xErxAs epitaxial layers in pulsed magnetic fields”. Bogaerts R, Herlach F, de Keyser A, Peeters FM, DeRosa F, Palmstrøm CJ, Brehmer D, Allen SJ, Physical review : B : condensed matter and materials physics 53, 15951 (1996). http://doi.org/10.1103/PhysRevB.53.15951
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 9
DOI: 10.1103/PhysRevB.53.15951
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“Far-infrared spectroscopy of minibands and confined donors in GaAs/AlxGa1-xAs superlattices”. Helm M, Peeters FM, DeRosa F, Colas E, Harbison JP, Florez LT, Physical review : B : condensed matter and materials physics 43, 13983 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 77
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“Growth mode and electronic-structure of the epitaxial C60(111)/GeS(001) interface”. Gensterblum G, Hevesi K, Han BY, Yu LM, Pireaux JJ, Thiry PA, Caudano R, Lucas AA, Bernaerts D, Amelinckx S, Van Tendeloo G, Bendele G, Buslaps T, Johnson RL, Foss M, Feidenhans’l R, Le Lay G;, Physical review : B : condensed matter and materials physics 50, 11981 (1994). http://doi.org/10.1103/PhysRevB.50.11981
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.736
Times cited: 81
DOI: 10.1103/PhysRevB.50.11981
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“Impurity band and magnetic-field-induced metal-insulator transition in a doped GaAs/AlxGa1-xAs superlattice”. Hilber W, Helm M, Peeters FM, Alavi K, Pathak RN, Physical review : B : condensed matter and materials physics 53, 6919 (1996). http://doi.org/10.1103/PhysRevB.53.6919
Abstract: A combination of infrared spectroscopy and magnetotransport is used to investigate the impurity band and the magnetic-field-induced metal-insulator transition in n-type GaAs/AlxGa1-xAs superlattices. The dropping of the Fermi level from the conduction band into the impurity band upon increasing magnetic field is observed in a sample doped to n=4n(c), where n(c) is the critical density according to the Mott criterion. The metal-insulator transition takes place while the Fermi level is in the impurity band, with no qualitative change from the metallic to the insulating side. Due to the anisotropy of the superlattice band structure, the metal-insulator transition is shifted to higher magnetic field, when the magnetic field is tilted away from the growth axis towards the layer planes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 14
DOI: 10.1103/PhysRevB.53.6919
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“Infrared absorption in superlattices: a probe of the miniband dispersion and the structure of the impurity band”. Helm M, Hilber W, Fromherz T, Peeters FM, Alavi K, Pathak R, Physical review : B : condensed matter and materials physics 48, 1601 (1993). http://doi.org/10.1103/PhysRevB.48.1601
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 61
DOI: 10.1103/PhysRevB.48.1601
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“Large bipolarons in three and two dimensions”. Verbist G, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 43, 2712 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 155
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“Magneto-polaron effect on shallow indium donors in CdTe”. Grynberg M, Huant S, Martinez G, Kossut J, Wojtowicz T, Karczewski G, Shi JM, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 54, 1467 (1996). http://doi.org/10.1103/PhysRevB.54.1467
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 33
DOI: 10.1103/PhysRevB.54.1467
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“Magnetopolaron effect on shallow donors in GaAs”. Cheng J-P, McCombe BD, Shi JM, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 48, 7910 (1993)
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 46
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“Magnetopolaron effect on the donor transition energies in ZnSe”. Shi JM, Peeters FM, Devreese JT, Imanaka Y, Miura N, Physical review : B : condensed matter and materials physics 52, 17205 (1995). http://doi.org/10.1103/PhysRevB.52.17205
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 7
DOI: 10.1103/PhysRevB.52.17205
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“Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70”. Nikolaev AV, Michel KH, Physical review : B : condensed matter and materials physics 54, 12733 (1996). http://doi.org/10.1103/PhysRevB.54.12733
Abstract: Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 5
DOI: 10.1103/PhysRevB.54.12733
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