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Register a new userThe origin of atomic displacements in HAADF images of the tilted specimen
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The effects of the tilt of the crystallographic orientation with respect to an incident electron probe on high-angle annular dark field (HAADF) imaging in aberration-corrected scanning transmission electron microscopy (STEM) have been investigated with experiments and simulations. A small specimen tilt can lead to unequal deviations of different atom species in the HAADF image and result in further relative displacement between anions and cations. Simulated HAADF images also confirm that the crystal tilt causes an artifact in atom polarization as well. The effect is derived from the scattering ability of different atoms.
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Recently, the maximum a posteriori (MAP) probability rule has been proposed as an objective and quantitative method to detect atom columns and even single atoms from high-resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images. The method combines statistical parameter estimation and model-order selection using a Bayesian framework and has been shown to be especially useful for the analysis of the structure of beam-sensitive nanomaterials. In order to avoid beam damage, images of such materials are usually acquired using a limited incoming electron dose resulting in a low contrast-to-noise ratio (CNR) which makes visual inspection unreliable. This creates a need for an objective and quantitative approach. The present paper describes the methodology of the MAP probability rule, gives its step-by-step derivation and discusses its algorithmic implementation for atom column detection. In addition, simulation results are presented showing that the performance of the MAP probability rule to detect the correct number of atomic columns from HAADF STEM images is superior to that of other model-order selection criteria, including the Akaike Information Criterion (AIC) and the Bayesian Information Criterion (BIC). Moreover, the MAP probability rule is used as a tool to evaluate the relation between STEM image quality measures and atom detectability resulting in the introduction of the so-called integrated CNR (ICNR) as a new image quality measure that better correlates with atom detectability than conventional measures such as signal-to-noise ratio (SNR) and CNR.
The ratio of the Zeeman splitting to the cyclotron energy ($M=Delta E_{rm Z}/hbar omega_{rm c}$) for hole-like carriers in bismuth has been quantified with a great precision by many experiments performed during the past five decades. It exceeds 2 when the magnetic field is along the trigonal axis and vanishes in the perpendicular configuration. Theoretically, however, $M$ is expected to be isotropic and equal to unity in a two-band Dirac model. We argue that a solution to this half-a-century-old puzzle can be found by extending the $kcdot p$ theory to multiple bands. Our model not only gives a quantitative account of magnitude and anisotropy of $M$ for hole-like carriers in bismuth, but also explains its contrasting evolution with antimony doping pressure, both probed by new experiments reported here. The present results have important implications for the magnitude and anisotropy of $M$ in other systems with strong spin-orbit coupling.
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity shows the classical 1/T relationship because of the dominant Umklapp phonon-phonon scattering in the systems. However, the thermal conductivity of many crystalline metal-organic frameworks is very low and shows no, a weakly negative and even a weakly positive temperature dependence (glass-like thermal conductivity). It has been in debate whether the thermal transport can be still described by phonons in metal-organic frameworks. Here, by studying two typical systems, i.e., crystal zeolitic imidazolate framework-4 (cZIF-4) and crystal zeolitic imidazolate framework-62 (c-ZIF62), we prove that the ultralow thermal conductivity in metal-organic frameworks is resulting from the strong phonon intrinsic structure scattering due to the large mass difference and the large cavity between Zn and N atoms. Our mean free path spectrum analysis shows that both propagating and non-propagating anharmonic vibrational modes exist in the systems, and contribute largely to the thermal conductivity. The corresponding weakly negative or positive temperature dependence of the thermal conductivity is stemming from the competition between the propagating and non-propagating anharmonic vibrational modes. Our study here provides a fundamental understanding of thermal transport in metal-organic frameworks and will guide the design of the thermal-related applications using metal-organic frameworks, e.g., inflammable gas storage, chemical catalysis, solar thermal conversion and so on.
The crystal structure of the PbMg$_{1/3}$Ta$_{2/3}$O$_3$ (PMT) relaxor ferroelectric was studied under hydrostatic pressure up to $sim 7$ GPa by means of powder neutron diffraction. We find a drastic pressure-induced decrease of the lead displacement from the inversion centre which correlates with an increase by $sim$ 50 % of the anisotropy of the oxygen temperature factor. The vibrations of the Mg/Ta are, in contrast, rather pressure insensitive. We attribute these changes being responsible for the previously reported pressure-induced suppression of the anomalous dielectric permittivity and diffuse scattering in relaxor ferroelectrics.
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged behind as widely adopted simulation schemes are limited to sub-picosecond timescales or employ simplified interactions lacking quantitative accuracy. Here we show a precise approach to obtain the time-dependent populations of nonequilibrium electrons and atomic vibrations (phonons) up to tens of picoseconds, with a femtosecond time resolution. Combining first-principles electron-phonon and phonon-phonon interactions with a parallel numerical scheme to time-step the coupled electron and phonon Boltzmann equations, our method provides unprecedented microscopic insight into scattering mechanisms in excited materials. Focusing on graphene as a case study, we demonstrate calculations of ultrafast electron and phonon dynamics, transient optical absorption, structural snapshots and diffuse X-ray scattering. Our first-principles approach paves the way for quantitative atomistic simulations of ultrafast dynamics in materials.
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