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Register a new userComment on Simplified LCAO Method for the Periodic Potential Problem
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Giovanni B. Bachelet
Publication date
2019
fields
Physics
and research's language is
English
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In this comment we report on two misprints of a classical and still widely used tight-binding table contained in a seminal, 65-years-old paper by Slater and Koster, and suggest the corresponding corrections.
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We experimentally measure the band dispersions of topological Dirac semimetal Na3Bi using Fourier-transform scanning tunneling spectroscopy to image quasiparticle interference on the (001) surface of molecular-beam epitaxy-grown Na3Bi thin films. We find that the velocities for the lowest-lying conduction and valencebands are 1.6x10^6 m/s and 4.2x10^5 m/s respectively, significantly higher than previous theoreticalpredictions. We compare the experimental band dispersions to the theoretical band structures calculated usingan increasing hierarchy of approximations of self-energy corrections due to interactions: generalized gradientapproximation (GGA), meta-GGA, Heyd-Scuseria-Ernzerhof exchange-correlation functional (HSE06), and GW methods. We find that density functional theory methods generally underestimate the electron velocities. However, we find significantly improved agreement with an increasingly sophisticated description of the exchange and interaction potential, culminating in reasonable agreement with experiments obtained by the GW method. The results indicate that exchange-correlation effects are important in determining the electronicstructure of this Na3Bi, and are likely the origin of the high velocity. The electron velocity is consistent withrecent experiments on ultrathin Na3Bi and also may explain the ultrahigh carrier mobility observed in heavilyelectron-doped Na3Bi.
This study examines the magnetic interactions between spatially-variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, we calculate the electronic band structure and magnetic populations for the determination of the electronic and magnetic properties of the system. To explore the super-exchange coupling between the transition-metal atoms, we establish the magnetic magnetic ground states through a comparison of multiple magnetic and spatial configurations. Through an analysis of the electronic and magnetic properties, we conclude that the presence of transition-metal atoms can induce a distinct magnetic moment in the surrounding carbon atoms as well as produce an RKKY-like super-exchange coupling. It hoped that these simulations can lead to the realization of spintronic applications in graphene through electronic control of the magnetic clusters.
In a recent letter [Phys. Rev. Lett. 105 (2010) 036804] the unoccupied electronic states of single layers of graphene on ruthenium are investigated. Here we comment on the interpretation, which deviates in four points from [J. Phys.: Condens. Matter 22 (2010) 302001] and outline the corresponding consequences.
A low background double-wall piston-cylinder-type pressure cell is developed at the Paul Scherrer Institute. The cell is made from BERLYCO-25 (beryllium copper) and MP35N nonmagnetic alloys with the design and dimensions which are specifically adapted to muon-spin rotation/relaxation (muSR) measurements. The mechanical design and performance of the pressure cell are evaluated using finite-element analysis (FEA). By including the measured stress-strain characteristics of the material into the finite-element model, the cell dimensions are optimized with the aim to reach the highest possible pressure while maintaining the sample space large (6 mm in diameter and 12 mm high). The presented unconventional design of the double-wall piston-cylinder pressure cell with a harder outer MP35N sleeve and asofter inner CuBe cylinder enables pressures of up to 2.6 GPa to be reached at ambient temperatures, corresponding to 2.2 GPa at low temperatures without any irreversible damage to the pressure cell. The nature of the muon stopping distribution, mainly in the sample and in the CuBe cylinder, results in a low-background muSR signal.
The coherence of collective modes, such as phonons, and their modulation of the electronic states are long sought in complex systems, which is a cross-cutting issue in photovoltaics and quantum electronics. In photovoltaic cells and lasers based on metal halide perovskites, the presence of polaronic coupling, i.e., photocarriers dressed by the macroscopic motion of charged lattice, assisted by terahertz (THz) longitudinal optical (LO) phonons, has been intensely studied yet still debated. This may be key for explaining the remarkable properties of the perovskite materials, e.g., defect tolerance, long charge lifetimes and diffusion length. Here we use the intense single-cycle THz pulse with the peak electric field up to $E_{THz}=$1000,kV/cm to drive coherent band-edge oscillations at room temperature in CH$_3$NH$_3$PbI$_3$. We reveal the oscillatory behavior dominantly to a specific quantized lattice vibration mode at $omega_{mathrm{LO}}sim$4 THz, being both dipole and momentum forbidden. THz-driven coherent dynamics exhibits distinguishing features: the room temperature coherent oscillations at $omega_{mathrm{LO}}$ longer than 1 ps in both single crystals and thin films; the {em mode-selective} modulation of different band edge states assisted by electron-phonon ($e$-$ph$) interaction; {em dynamic mode splitting} controlled by temperature due to entropy and anharmonicity of organic cations. Our results demonstrate intense THz-driven coherent band-edge modulation as a powerful probe of electron-lattice coupling phenomena and provide compelling implications for polaron correlations in perovskites.
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