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Register a new userA linear-scaling algorithm for rapid computation of inelastic transitions in the presence of multiple electron scattering
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Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss spectroscopy (EELS). These simulations require a full quantum-mechanical treatment of multiple scattering of the electron beam, both before and after a core-level inelastic transition. Current algorithms scale quadratically and can take up to a week to calculate on desktop machines even for simple crystal unit cells and do not scale well to the nano-scale heterogeneous systems that are often of interest to materials science researchers. We introduce an algorithm with linear scaling that typically results in an order of magnitude reduction in compute time for these calculations without introducing additional error and discuss approximations that further improve computational scaling for larger scale objects with modest penalties in calculation error. We demonstrate these speed-ups by calculating the atomic resolution STEM-EELS map using the L-edge transition of Fe, for of a nanoparticle 80 AA in diameter in 16 hours, a calculation that would have taken at least 80 days using a conventional multislice approach.
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The projected electrostatic potential of a thick crystal is reconstructed at atomic-resolution from experimental scanning transmission electron microscopy data recorded using a new generation fast- readout electron camera. This practical and deterministic inversion of the equations encapsulating multiple scattering that were written down by Bethe in 1928 removes the restriction of established methods to ultrathin ($lesssim 50$ {AA}) samples. Instruments already coming on-line can overcome the remaining resolution-limiting effects in this method due to finite probe-forming aperture size, spatial incoherence and residual lens aberrations.
Sodium niobate (NaNbO3) exhibits most complex sequence of structural phase transitions in perovskite family and therefore provides as excellent model system for understanding the mechanism of structural phase transitions. We report temperature dependence of inelastic neutron scattering measurements of phonon densities of states in sodium niobate. The measurements are carried out in various crystallographic phases of this material at various temperatures from 300 K to 1048 K. The phonon spectra exhibit peaks centered around 19, 37, 51, 70 and 105 meV. Interestingly, the peak around 70 meV shifts significantly towards lower energy with increasing temperature, while the other peaks do not exhibit an appreciable change. The phonon spectra at 783 K show prominent change and become more diffusive as compared to those at 303 K. In order to better analyze these features, we have performed first principles lattice dynamics calculations based on the density functional theory. The computed phonon density of states is found to be in good agreement with the experimental data. Based on our calculation we are able to assign the characteristic Raman modes in the antiferroelectric phase to the A1g symmetry, which are due to the folding of the T (w=95 cm-1) and delta(w=129 cm-1) points of the cubic Brillouin zone.
Probing optical excitations with high resolution is important for understanding their dynamics and controlling their interaction with other photonic elements. This can be done using state-of-the-art electron microscopes, which provide the means to sample optical excitations with combined meV--sub-nm energy--space resolution. For reciprocal photonic systems, electrons traveling in opposite directions produce identical signals, while this symmetry is broken in nonreciprocal structures. Here, we theoretically investigate this phenomenon by analyzing electron energy-loss spectroscopy (EELS) and cathodoluminescence (CL) in structures consisting of magnetically biased InAs as an instance of gyrotropic nonreciprocal material. We find that the spectral features associated with excitations of InAs films depend on the electron propagation direction in both EELS and CL, and can be tuned by varying the applied magnetic field within a relatively modest sub-tesla regime. The magnetic field modifies the optical field distribution of the sampled resonances, and this in turn produces a direction-dependent coupling to the electron. The present results pave the way to the use of electron microscope spectroscopies to explore the near-field characteristics of nonreciprocal systems with high spatial resolution.
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nose-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.
Highly inelastic electron scattering is analyzed within the context of the unified relativistic approach previously considered in the case of quasielastic kinematics. Inelastic relativistic Fermi gas modeling that includes the complete inelastic spectrum - resonant, non-resonant and Deep Inelastic Scattering - is elaborated and compared with experimental data. A phenomenological extension of the model based on direct fits to data is also introduced. Within both models, cross sections and response functions are evaluated and binding energy effects are analyzed. Finally, an investigation of the second-kind scaling behavior is also presented.
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