|
“Electrical and thermal-properties of a 2-dimensional electron-gas in a one-dimensional periodic potential”. Peeters FM, Vasilopoulos P, Physical review : B : condensed matter and materials physics 46, 4667 (1992). http://doi.org/10.1103/PhysRevB.46.4667
Abstract: We investigate the influence of a periodic weak modulation along the x direction on the electrical and thermal properties of a two-dimensional electron gas in the presence of a perpendicular magnetic field. The modulation lifts the degeneracy of the Landau levels and leads to one-dimensional magnetic bands whose bandwidth oscillates as a function of the magnetic field. At weak magnetic fields this gives rise to the Weiss oscillations in the magnetoresistance, discovered recently, which have a very weakly temperature-dependent amplitude and a period proportional to square-root n(e), when n(e) is the electron density. Diffusion-current contributions, proportional to the square of the bandwidth, dominate rho(xx), and collisional contributions, varying approximately as the square of the density of states, dominate rho(yy). The result is that rho(xx) and rho(yy) oscillate out of phase as observed. Asymptotic analytical expressions are presented for the conductivity tensor. Similar oscillations, of much smaller amplitude, occur in the thermodynamic quantities, such as the magnetization, the susceptibility, and the specific heat. We also predict oscillations in the Hall resistance, the cyclotron resonance position, the linewidth, as well as in the thermal conductivity and thermopower. The components of the thermal-resistance tensor have a magnetic-field dependence similar to that of the electrical-resistivity tensor.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 148
DOI: 10.1103/PhysRevB.46.4667
|
|
|
“Microscopic model of surfaces in orientationally disordered ionic crystals : the (001) surface of KCN”. Zieliński P, Michel KH, Physical review : B : condensed matter and materials physics 46, 4806 (1992). http://doi.org/10.1103/PhysRevB.46.4806
Abstract: The crystallographic structure and the distribution of orientations of molecular ions are studied near the surface in an orientationally disordered crystal with the use of a Green-function formalism. The orientational degrees of freedom are treated by means of symmetry-adapted functions of angular coordinates. The structure of the (001) surface of KCN in its cubic fcc phase is then predicted using the existing data on the interaction of the ions K+ and CN-. A local antiferroelectric and antiferroelastic order i shown to exist in the surface region. The magnitude of the order and the spatial extent of the ordered re ion increase as the temperature approaches the point of the phase transition to the ordered phase. The,influence of the external electric field on the structure of the surface is predicted.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 4
DOI: 10.1103/PhysRevB.46.4806
|
|
|
“Streaming-to-accumulation transition in a 2-dimensional electron-system in a polar semiconductor”. Xu W, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 46, 7571 (1992). http://doi.org/10.1103/PhysRevB.46.7571
Abstract: Hot-electron transport is studied for a two-dimensional electron gas coupled to longitudinal-optical phonons in crossed electric and magnetic fields. At low electric and high magnetic fields the electrons are accumulated, while at high electric fields they are in a streaming state. We develop a streaming-to-accumulation transition model and compare the results with that from a Monte Carlo simulation.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 13
DOI: 10.1103/PhysRevB.46.7571
|
|
|
“Streaming-to-accumulation transition in a two-dimensional electron system in a polar semiconductor”. Wen X, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 46, 7571 (1992). http://doi.org/10.1103/PhysRevB.46.7571
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 13
DOI: 10.1103/PhysRevB.46.7571
|
|
|
“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
|
|
|
“Strong-coupling analysis of large bipolarons in 2 and 3 dimensions”. Verbist G, Smondyrev MA, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 45, 5262 (1992). http://doi.org/10.1103/PhysRevB.45.5262
Abstract: In the limit of strong electron-phonon coupling, we use either a Pekar-type or an oscillator wave function for the center-of-mass coordinate and either a Coulomb or an oscillator wave function for the relative coordinate, and are able to reproduce all the results from the literature for the large-bipolaron binding energy. Lower bounds are constructed for the critical ratio eta(c) of dielectric constants below which bipolarons can exist. It is found that, in the strong-coupling limit, the stability region for bipolaron formation is much larger in two dimensions (2D) than in 3D. We introduce a model that combines the averaging of the relative coordinate over the asymptotically best wave function with a path-integral treatment of the center-of-mass motion. The stability region for bipolaron formation is increased compared with the full path-integral treatment at large values of the coupling constant alpha. The critical values are alpha(c) almost-equal-to 9.3 in 3D and alpha(c) almost-equal-to 4.5 in 2D. Phase diagrams for the presented models are also obtained in both 2D and 3D.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 68
DOI: 10.1103/PhysRevB.45.5262
|
|
|
“Strong-coupling analysis of large bipolarons in two and three dimensions”. Verbist G, Smondyrev MA, Peeters FM, Devreese JT, Physical review : B : condensed matter and materials physics 45, 5262 (1992). http://doi.org/10.1103/PhysRevB.45.5262
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.736
Times cited: 68
DOI: 10.1103/PhysRevB.45.5262
|
|
|
“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
|
|
|
“Neutron-scattering and electron microscopy studies of premartensitic phenomena in NixAl100-x alloys”. Shapiro SM, Yang BX, Noda Y, Tanner LE, Schryvers D, Physical review : B : condensed matter and materials physics 44, 9301 (1991)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.736
Times cited: 123
|
|
|
“Quantum-wire spectroscopy and epitaxial-growth velocities in InxGa1-xAs-InP heterostructures”. Worlock JM, Peeters FM, Cox HM, Morais PC, Physical review : B : condensed matter and materials physics 44, 8923 (1991)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.736
Times cited: 12
|
|
|
“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
|
|
|
“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
|
|
|
“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
|
|
|
“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
|
|
|
“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
|
|
|
“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
|
|
|
“Possible (bi) polaron effects in the high-tc superconductors”. Peeters FM, Devreese JT, Verbist G, Physica scripta
T2 –, 11TH General Conf. Of the Condensed Matter Division of the European Physical Society, April 08-11, 1991, Exeter, England T39, 66 (1991). http://doi.org/10.1088/0031-8949/1991/T39/007
Abstract: In the present paper, the theory of the large bipolaron is reviewed and the possibility of bipolaron formation in the high-T(c) superconductors is indicated. Operator and path-integral formulations of the large bipolaron problem are compared. In the strong-coupling limit, the effect of non-optimal upper-bounds to the single-polaron groundstate energy is emphasized. The fact that the interaction with multiple phonon branches enhances the electron-phonon interaction and might result in a larger stability region for bipolaron formation is indicated. Experimental values for the static and high-frequency dielectric constants are used to discuss the relevance of bipolaron formation as a pair-forming mechanism in the high-T(c) superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 1.126
Times cited: 29
DOI: 10.1088/0031-8949/1991/T39/007
|
|
|
“Quantum magnetotransport of a 2-dimensional electron-gas subject to periodic electric or magnetic modulations”. Vasilopoulos, Peeters FM, Physica scripta : supplements
T2 –, 11TH GENERAL CONF OF THE CONDENSED MATTER DIVISION OF THE EUROPEAN, PHYSICAL SOC, APR 08-11, 1991, EXETER, ENGLAND T39, 177 (1991). http://doi.org/10.1088/0031-8949/1991/T39/027
Abstract: Electrical transport properties of the two-dimensional electron gas are studied in the presence of a perpendicular magnetic field B = Bz and of a weak one-dimensional electric (V0 cos (Kx)) or magnetic (B0 = B0 cos (Kx)z) modulation where B0 << B, K = 2-pi/a, and a is the modulation period. In either case the discrete Landau levels broaden into bands whose width: (1) is proportional to the modulation strength, (2) it oscillates with B, and (3) it gives rise to magnetoresistance oscillations, at low B, that are different in period and temperature dependence from the Shubnikov-de Haas (SdH) ones, at higher B. For equal energy modulation strengths, V0 = heB0/m*, the magnetic bandwidth at the Fermi energy is about one order of magnitude larger than the electric one. The same holds for the oscillation amplitude of the electrical magnetoresistivity tensor. For two-dimensional modulations the energy spectrum has the same structure but with different scales. For weak magnetic fields and equal modulation strengths the gaps in the spectrum can be much larger in the magnetic case thus making easier the observability of the spectrum's fine structure.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.126
Times cited: 8
DOI: 10.1088/0031-8949/1991/T39/027
|
|
|
“Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries”. Duden EI, Savaci U, Turan S, Sevik C, Demiroglu I, Journal of physics : condensed matter 35, 085301 (2023). http://doi.org/10.1088/1361-648X/ACA8E7
Abstract: High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/ACA8E7
|
|
|
“Magnus induced diode effect for skyrmions in channels with periodic potentials”. Souza JCB, Vizarim NP, Reichhardt CJO, Reichhardt C, Venegas PA, Journal of physics : condensed matter 35, 015804 (2023). http://doi.org/10.1088/1361-648X/AC9CC5
Abstract: Using a particle based model, we investigate the skyrmion dynamical behavior in a channel where the upper wall contains divots of one depth and the lower wall contains divots of a different depth. Under an applied driving force, skyrmions in the channels move with a finite skyrmion Hall angle that deflects them toward the upper wall for -x direction driving and the lower wall for +x direction driving. When the upper divots have zero height, the skyrmions are deflected against the flat upper wall for -x direction driving and the skyrmion velocity depends linearly on the drive. For +x direction driving, the skyrmions are pushed against the lower divots and become trapped, giving reduced velocities and a nonlinear velocity-force response. When there are shallow divots on the upper wall and deep divots on the lower wall, skyrmions get trapped for both driving directions; however, due to the divot depth difference, skyrmions move more easily under -x direction driving, and become strongly trapped for +x direction driving. The preferred -x direction motion produces what we call a Magnus diode effect since it vanishes in the limit of zero Magnus force, unlike the diode effects observed for asymmetric sawtooth potentials. We show that the transport curves can exhibit a series of jumps or dips, negative differential conductivity, and reentrant pinning due to collective trapping events. We also discuss how our results relate to recent continuum modeling on a similar skyrmion diode system.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/AC9CC5
|
|
|
“Ginzburg-Landau surface energy of multiband superconductors : derivation and application to selected systems”. Bekaert J, Bringmans L, Milošević, MV, Journal of physics : condensed matter 35, 325602 (2023). http://doi.org/10.1088/1361-648X/ACD217
Abstract: We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg-Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/ACD217
|
|
|
“Valley-polarized and enhanced transmission in graphene with a smooth strain profile”. Wang S, Tian H, Sun M, Journal of physics : condensed matter 35, 304002 (2023). http://doi.org/10.1088/1361-648X/ACCBF9
Abstract: We explore the influence of strain on the valley-polarized transmission of graphene by employing the wave-function matching and the non-equilibrium Green's function technique. When the transmission is along the armchair direction, we show that the valley polarization and transmission can be improved by increasing the width of the strained region and increasing (decreasing) the extensional strain in the armchair (zigzag) direction. It is noted that the shear strain does not affect transmission and valley polarization. Furthermore, when we consider the smooth strain barrier, the valley-polarized transmission can be enhanced by increasing the smoothness of the strain barrier. We hope that our finding can shed new light on constructing graphene-based valleytronic and quantum computing devices by solely employing strain.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
DOI: 10.1088/1361-648X/ACCBF9
|
|
|
“Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃, interfaces”. Lebedev N, Stehno M, Rana A, Gauquelin N, Verbeeck J, Brinkman A, Aarts J, Journal Of Physics-Condensed Matter 33, 055001 (2020). http://doi.org/10.1088/1361-648X/ABC102
Abstract: We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.7
Times cited: 1
DOI: 10.1088/1361-648X/ABC102
|
|
|
“Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach”. Lavor IR, da Costa DR, Chaves A, Sena SHR, Farias GA, Van Duppen B, Peeters FM, Journal Of Physics-Condensed Matter 33, 095503 (2021). http://doi.org/10.1088/1361-648X/ABCD7F
Abstract: The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 5
DOI: 10.1088/1361-648X/ABCD7F
|
|
|
“Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design”. González-García A, López-Pérez W, González-Hernández R, Bacaksiz C, Šabani D, Milošević, MV, Peeters FM, Journal Of Physics-Condensed Matter 33, 145803 (2021). http://doi.org/10.1088/1361-648X/abe077
Abstract: Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 1
DOI: 10.1088/1361-648X/abe077
|
|
|
“Aluminum and lithium sulfur batteries : a review of recent progress and future directions”. Akgenc B, Sarikurt S, Yagmurcukardes M, Ersan F, Journal Of Physics-Condensed Matter 33, 253002 (2021). http://doi.org/10.1088/1361-648X/ABFA5E
Abstract: Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABFA5E
|
|
|
“Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry”. Sabzalipour A, Mir M, Zarenia M, Partoens B, Journal Of Physics-Condensed Matter 33, 325702 (2021). http://doi.org/10.1088/1361-648X/AC0669
Abstract: We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 1
DOI: 10.1088/1361-648X/AC0669
|
|
|
“First-principles discovery of stable two-dimensional materials with high-level piezoelectric response”. Kocabas T, Cakir D, Sevik C, Journal Of Physics-Condensed Matter 33, 115705 (2021). http://doi.org/10.1088/1361-648X/ABD3DA
Abstract: The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABD3DA
|
|
|
“Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles”. Bulut P, Beceren B, Yildirim S, Sevik C, Gurel T, Journal Of Physics-Condensed Matter 33, 015501 (2021). http://doi.org/10.1088/1361-648X/ABB867
Abstract: The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABB867
|
|
|
“Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study”. Gonzalez-Garcia A, Lopez-Perez W, Gonzalez-Hernandez R, Rivera-Julio J, Espejo C, Milošević, MV, Peeters FM, Journal Of Physics-Condensed Matter 32, 145502 (2020). http://doi.org/10.1088/1361-648X/AB6043
Abstract: First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.7
Times cited: 2
DOI: 10.1088/1361-648X/AB6043
|
|