“Erratum : First-principles study of possible shallow donors in ZnAl2O4 spinel [Phys. Rev. B 87, 174101 (2013)]”. Dixit H, Tandon N, Cottenier S, Saniz R, Lamoen D, Partoens B, Physical review : B : condensed matter and materials physics 88, 059905 (2013). http://doi.org/10.1103/PhysRevB.88.059905
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 1
DOI: 10.1103/PhysRevB.88.059905
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“Green function approach to superconductivity in nanowires”. Saniz R, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 85, 144504 (2012). http://doi.org/10.1103/PhysRevB.85.144504
Abstract: Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 1
DOI: 10.1103/PhysRevB.85.144504
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“Ground state configurations of vertically coupled quantum rings”. Castelano LK, Hai G-Q, Partoens B, Peeters FM, Physica status solidi: C: conferences and critical reviews 4, 560 (2007). http://doi.org/10.1002/pssc.200673275
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 1
DOI: 10.1002/pssc.200673275
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“Influence of strain on the Stark effect in InP/GaInP quantum discs”. Leoni P, Partoens B, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 26, 312 (2005). http://doi.org/10.1016/j.physe.2004.08.069
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 1
DOI: 10.1016/j.physe.2004.08.069
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“The interband optical absorption in silicon quantum wells : application of the 30-band k . p model”. Čukarić, NA, Tadić, MZ, Partoens B, Peeters FM, Applied physics letters 104, 242103 (2014). http://doi.org/10.1063/1.4884122
Abstract: The interband optical absorption in Si/SiO2 quantum wells is calculated as function of the well width (W) and the evolution from an indirect to a direct gap material as function of the well width is investigated. In order to compute the electron states in the conduction band, the 30-band k . p model is employed, whereas the 6-band Luttinger-Kohn model is used for the hole states. We found that the effective direct band gap in the quantum well agrees very well with the W-2 scaling result of the single-band model. The interband matrix elements for linear polarized light oscillate with the quantum well width, which agrees qualitatively with a single band calculation. Our theoretical results indicate that the absorption can be maximized by a proper choice of the well width. However, the obtained absorption coefficients are at least an order of magnitude smaller than for a typical direct semiconductor even for a well width of 2 nm. (C) 2014 AIP Publishing LLC.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 1
DOI: 10.1063/1.4884122
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“Neutral shallow donors near a metallic interface”. Slachmuylders AF, Partoens B, Magnus W, Peeters FM, Microelectronics journal 40, 753 (2009). http://doi.org/10.1016/j.mejo.2008.11.010
Abstract: The effect of a metallic gate on the bound states of a shallow donor located near the gate is studied. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anti-crossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.163
Times cited: 1
DOI: 10.1016/j.mejo.2008.11.010
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“Type II quantum dots in magnetic fields: excitonic behaviour”. Janssens KL, Partoens B, Peeters FM, Microelectronics journal 34, 347 (2003). http://doi.org/10.1016/S0026-2692(03)00023-5
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.163
Times cited: 1
DOI: 10.1016/S0026-2692(03)00023-5
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“Surface states and positron annihilation spectroscopy: results and prospects from a first-principles approach”. Callewaert V, Saniz R, Barbiellini B, Partoens B, Journal of physics : conference series 791, 012036 (2017). http://doi.org/10.1088/1742-6596/791/1/012036
Abstract: The trapping of positrons at the surface of a material can be exploited to study quite selectively the surface properties of the latter by means of positron annihilation spectroscopy techniques. To support these, it is desirable to be able to theoretically predict the existence of such positronic surface states and to describe their annihilation characteristics with core or valence surface electrons in a reliable way. Here, we build on the well-developed first-principles techniques for the study of positrons in bulk solids as well as on previous models for surfaces, and investigate two schemes that can improve the theoretical description of the interaction of positrons with surfaces. One is based on supplementing the local-density correlation potential with the corrugated image potential at the surface, and the other is based on the weighted-density approximation to correlation. We discuss our results for topological insulators, graphene layers, and quantum dots, with emphasis on the information that can be directly related to experiment. We also discuss some open theoretical problems that should be addressed by future research.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 1
DOI: 10.1088/1742-6596/791/1/012036
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“New insights into the nanostructure of innovative thin film solar cells gained by positron annihilation spectroscopy”. Eijt SWH, Shi W, Mannheim A, Butterling M, Schut H, Egger W, Dickmann M, Hugenschmidt C, Shakeri B, Meulenberg RW, Callewaert V, Saniz R, Partoens B, Barbiellini B, Bansil A, Melskens J, Zeman M, Smets AHM, Kulbak M, Hodes G, Cahen D, Brück E, Journal of physics : conference series 791, 012021 (2017). http://doi.org/10.1088/1742-6596/791/1/012021
Abstract: Recent studies showed that positron annihilation methods can provide key insights into the nanostructure and electronic structure of thin film solar cells. In this study, positron annihilation lifetime spectroscopy (PALS) is applied to investigate CdSe quantum dot (QD) light absorbing layers, providing evidence of positron trapping at the surfaces of the QDs. This enables one to monitor their surface composition and electronic structure. Further, 2D-Angular Correlation of Annihilation Radiation (2D-ACAR) is used to investigate the nanostructure of divacancies in photovoltaic-high-quality a-Si:H films. The collected momentum distributions were converted by Fourier transformation to the direct space representation of the electron-positron autocorrelation function. The evolution of the size of the divacancies as a function of hydrogen dilution during deposition of a-Si:H thin films was examined. Finally, we present a first positron Doppler Broadening of Annihilation Radiation (DBAR) study of the emerging class of highly efficient thin film solar cells based on perovskites.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 1
DOI: 10.1088/1742-6596/791/1/012021
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“Ab initio study of hydrogenic effective mass impurities in Si nanowires”. Peelaers H, Durgun E, Partoens B, Bilc DI, Ghosez P, Van de Walle CG, Peeters FM, Journal of physics : condensed matter 29, 095303 (2017). http://doi.org/10.1088/1361-648X/AA5768
Abstract: The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 1
DOI: 10.1088/1361-648X/AA5768
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“First-principles study of defects at Σ3 grain boundaries in CuGaSe2”. Saniz R, Bekaert J, Partoens B, Lamoen D, Solid State Communications , 114263 (2021). http://doi.org/10.1016/j.ssc.2021.114263
Abstract: We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.554
Times cited: 1
DOI: 10.1016/j.ssc.2021.114263
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“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
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“Branch current behavior at two level anti-crossings in vertical quantum dot single-particle spectra”. Payette C, Austing DG, Yu G, Gupta JA, Nair SV, Partoens B, Amaha S, Tarucha S, AIP conference proceedings 1199, 271 (2010). http://doi.org/10.1063/1.3295404
Abstract: We study single-electron-elastic-resonant-tunneling through two weakly coupled vertical quantum dots and investigate the branch current behavior at anti-crossings between two single-particle energy levels in the constituent dot spectra that are induced to approach each other by application of an out-of-dot-plane magnetic field. We observe both the familiar case of monotonic transfer of the resonant current strengths between the two branches as well as the less familiar case of concurrent enhancement and suppression (ideally complete cancellation) of the resonant current in the two branches. These two situations can be explained in terms of a simple coherent tunneling model. ©2009 American Institute of Physics
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1063/1.3295404
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“Characterization and modeling of single-particle energy levels and resonant currents in a coherent quantum dot mixer”. Austing DG, Payette C, Yu G, Gupta JA, Aers GC, Nair SV, Partoens B, Amaha S, Tarucha S, AIP conference proceedings
T2 –, 30th International Conference on the Physics of Semiconductors (ICPS-30), JUL 25-30, 2010, Seoul, SOUTH KOREA , 1 (2011). http://doi.org/10.1063/1.3666692
Abstract: We characterize and model the single-particle energy level position and resonant current strength at a three-level crossing in a coherent mixer composed of two weakly coupled vertical quantum dots. In addition to clear anticrossing behavior, an otherwise strong resonance is completely extinguished at the center of the crossing. Despite the strong variation in energy level position and resonant current strength throughout the crossing region, the resonance widths and the sum of the branch currents are found to be approximately constant.
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
DOI: 10.1063/1.3666692
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“Classical atomic bilayers”. Peeters FM, Partoens B, Schweigert VA, Schweigert IV Plenum Press, New York, page 523 (1998).
Keywords: H1 Book chapter; Condensed Matter Theory (CMT)
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“Density functional theory approach to artificial molecules”. Partoens B, Peeters FM, , 128 (2001)
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
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“Electric field tuning of the band gap in four layers of graphene with different stacking order”. Avetisyan AA, Partoens B, Peeters FM, Proceedings of the Society of Photo-optical Instrumentation Engineers
T2 –, Conference on Photonics and Micro and Nano-structured Materials, JUN 28-30, 2011, Yerevan, ARMENIA , 84140 (2012). http://doi.org/10.1117/12.923618
Abstract: We investigated the effect of different stacking order of the four graphene layer system on the induced band gap when positively charged top and negatively charged back gates are applied to the system. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We show that the electric field does not open an energy gap if the multilayer graphene system contains a trilayer part with the ABA Bernal stacking.
Keywords: P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
DOI: 10.1117/12.923618
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“Enhanced spin and isospin blockade in two vertically coupled quantum dots”. Partoens B, Peeters FM, , 1035 (2001)
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
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“Excitons in single and vertically coupled type II quantum dots in high magnetic fields”. Peeters FM, Janssens KL, Partoens B s.l., page 117 (2003).
Keywords: H1 Book chapter; Condensed Matter Theory (CMT)
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“Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires”. Peelaers H, Partoens B, Peeters FM, Acta physica Polonica: A: general physics, solid state physics, applied physics
T2 –, WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND 122, 294 (2012)
Abstract: The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.469
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“Geometry induced defects in a confined Wigner lattice”. Peeters FM, Kong M, Partoens B, , 192 (2002)
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
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“Hole band engineering in self-assembled quantum dots and molecules”. Peeters FM, Tadić M, Janssens KL, Partoens B s.l., page 191 (2004).
Keywords: H1 Book chapter; Condensed Matter Theory (CMT)
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“Influence of an ellipsoid on the angular order in a two-dimensional cluster”. Nelissen K, Partoens B, Peeters FM, Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics 84, 031405 (2011). http://doi.org/10.1103/PhysRevE.84.031405
Abstract: The influence of an ellipsoid on the angular order of two-dimensional classical clusters is investigated through Brownian dynamics simulations. We found the following: (1) The presence of an ellipsoid does not influence the start of the angular melting, but reduces the rate at which the inner rings can rotate with respect to each other. (2) Even a small eccentricity of the ellipsoid leads to a stabilization of the angular order of the system. (3) Depending on the position of the ellipsoid in the cluster, a reentrant behavior in the angular order is observed before full radial melting of the cluster sets in. (4) The ellipsoid can lead to a two-step angular melting process: First, the rotation of the inner rings with respect to each other is hindered by the ellipsoid, but on further increasing the kinetic energy of the system, the ellipsoid just starts to behave as a spherical particle with different mobility. The effect of an ellipsoid on the molten system does not depend crucially on the interparticle interaction, but a softer parabolic confinement reduces the angular stabilization.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.366
DOI: 10.1103/PhysRevE.84.031405
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“Influence of strain on the magneto-exciton in single and coupled InP/GaInP quantum disks”. Janssens KL, Partoens B, Peeters FM, Physica. E: Low-dimensional systems and nanostructures 21, 349 (2004). http://doi.org/10.1016/j.physe.2003.11.269
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
DOI: 10.1016/j.physe.2003.11.269
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“Magneto-exciton in single and coupled type II quantum dots”. Janssens KL, Partoens B, Peeters FM, Physica status solidi: A: applied research 190, 571 (2002). http://doi.org/10.1002/1521-396X(200204)190:2<571::AID-PSSA571>3.0.CO;2-K
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1002/1521-396X(200204)190:2<571::AID-PSSA571>3.0.CO;2-K
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“Magnetoplasma excitations in vertically coupled quantum dot systems”. Partoens B, Matulis A, Peeters FM, Materials science forum 297/298, 225 (1999)
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
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“Phonon band structures of Si nanowires”. Peelaers H, Partoens B, Peeters FM, AIP conference proceedings 1199, 323 (2009). http://doi.org/10.1063/1.3295432
Abstract: We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1063/1.3295432
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“Scheme for coherently quenching resonant current in a three-level quantum dot energy level mixer”. Austing DG, Payette C, Nair SV, Yu G, Gupta JA, Partoens B, Amaha S, Tarucha S, Physica status solidi: C: conferences and critical reviews 6, 940 (2009). http://doi.org/10.1002/pssc.200880584
Abstract: We outline a scheme to create a dark state by three-level mixing that is potentially a useful tool for quantum coherent transport. Magnetic-field-induced intra-dot level mixing can lead to rich quantum superposition phenomena between three approaching single-particle states in a quantum dot when probed by the ground state of an adjacent weakly coupled quantum dot in the single-electron resonant tunnelling regime. The mixing relies on non-negligible anharmonicity and anisotropy in confining potentials of realistic quantum dots. Anti-crossing and transfer of strengths between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance. This is an all-electrical analogue of coherent population trapping seen in three-level-systems from quantum and atom optics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1002/pssc.200880584
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“The 30-band k . p theory of valley splitting in silicon thin layers”. Cukaric NA, Partoens B, Tadic MZ, Arsoski VV, Peeters FM, Journal of physics : condensed matter 28, 195303 (2016). http://doi.org/10.1088/0953-8984/28/19/195303
Abstract: The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/0953-8984/28/19/195303
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“Crystalline topological states at a topological insulator junction”. De Beule C, Saniz R, Partoens B, The journal of physics and chemistry of solids 128, 144 (2019). http://doi.org/10.1016/J.JPCS.2017.12.027
Abstract: We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 2.059
DOI: 10.1016/J.JPCS.2017.12.027
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