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Register a new userLow-Energy Electron Diffraction With Energy Invariant Carrier Wave Wavenumber Modulated by Exchange-Correlation Interaction
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We present low-energy electron diffraction (LEED) as elastic electron-atom scattering (EEAS) operating in a target crystal waveguide where a Coulombic carrier wave is wavenumber modulated by exchange-correlation (XC) interaction. Carrier potential is designed using a KKR (Korringa-Kohn-Rostoker) muffin-tin model built on overlapping free atoms. XC potential is constructed using Serneliuss many-particle theory on electron self-energy. EEAS phase shifts are derived from Diracs differential equations, and four recent LEED investigations are recalculated: Cu(111)+$( 3!surd3times!surd3 ) mathrm{R30^circ}$-TMB, Ag(111)+$(4!times !4 )$-O, Ag(111)+$( 7!times!surd3 ) mathrm{rect}$-$mathrm{SO}_4$, Ru(0001)+$( surd3!times!surd3 ) mathrm{R30^circ}$-C. TMB stands for 1,3,5-tris(4-mercaptophenyl)-benzene with chemical formula C$_{24}$H$_{15}$S$_3$. We are able to report substantially improved reliability factors.
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In a lot of systems, charge transport is governed by local features rather than being a global property as suggested by extracting a single resistance value. Consequently, techniques that resolve local structure in the electronic potential are crucial for a detailed understanding of electronic transport in realistic devices. Recently, we have introduced a new potentiometry method based on low-energy electron microscopy (LEEM) that utilizes characteristic features in the reflectivity spectra of layered materials [1]. Performing potentiometry experiments in LEEM has the advantage of being fast, offering a large field of view and the option to zoom in and out easily, and of being non-invasive compared to scanning-probe methods. However, not all materials show clear features in their reflectivity spectra. Here we, therefore, focus on a different version of low-energy electron potentiometry (LEEP) that uses the mirror mode transition, i.e. the drop in electron reflectivity around zero electron landing energy when they start to interact with the sample rather than being reflected in front of it. This transition is universal and sensitive to the local electrostatic surface potential (either workfunction or applied potential). It can consequently be used to perform LEEP experiments on a broader range of material compared to the method described in Ref. [1]. We provide a detailed description of the experimental setup and demonstrate LEEP on workfunction-related intrinsic potential variations on the Si(111) surface and for a metal-semiconductor-metal junction with an external bias applied. In the latter, we visualize the Schottky effect at the metal-semiconductor interface. Finally, we compare how robust the two LEEP techniques discussed above are against image distortions due to sample inhomogeneities or contamination.
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron beams to the Kohn-Sham wave functions calculated for a finite slab in a supercell. We show that the observed quantum interference effects in the reflectivity spectra of a few layers of graphene on a substrate can be reproduced well by the calculations using a moderate slab thickness.
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a gradient of density is zero. As the gradient increases, the energy is diminished by a gradient suppressing factor, designed to attenuate the energy from its maximum value similar to the shape of a bell curve. Based on this behavior, we constructed a very simple mathematical formula that predicted the correlation energy of atoms and molecules. Combined with our proposed exchange energy functional, we calculated the correlation energies, the total energies, and the ionization energies of test atoms and molecules; and despite the unique simplicities, the functionals accuracies are in the top tier performance, competitive to the B3LYP, BLYP, PBE, TPSS, and M11. Therefore, we propose that, as guided by the simplicities and supported by the accuracies, the correlation energy is the energy that locally tends to drive the system toward the uniform electron gas.
The epitaxial growth of complex oxide thin films provide three avenues to generate unique properties: the ability to influence the 3-dimensional structure of the film, the presence of a surface, and the generation of an interface. In all three cases, a clear understanding of the resulting atomic structure is desirable. However, determining the full structure of an epitaxial thin film (lattice parameters, space group, atomic positions, surface reconstructions) on a routine basis is a serious challenge. In this paper we highlight the remarkable information that can be extracted from both the Bragg scattering and inelastic multiple scattering events that occur during Reflection High Energy Electron Diffraction. We review some methods to extract structural information and show how mature techniques used in other fields can be directly applied to the {em in-situ} and real-time diffraction images of a growing film. These collection of techniques give access to both the epitaxially influenced 3 dimensional bulk structure of the film, and any reconstructions that may happen at the surface.
We introduce ultrafast low-energy electron diffraction (ULEED) in backscattering for the study of structural dynamics at surfaces. Using a tip-based source of ultrashort electron pulses, we investigate the optically-driven transition between charge-density wave phases at the surface of 1T-TaS2. The large transfer width of the instrument allows us to employ spot-profile analysis, resolving the phase-ordering kinetics in the nascent incommensurate charge-density wave phase. We observe a coarsening that follows a power-law scaling of the correlation length, driven by the annihilation of dislocation-type topological defects of the charge-ordered lattice. Our work opens up the study of a wide class of structural transitions and ordering phenomena at surfaces and in low-dimensional systems.
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