Sub-picometer sensitivity and effect of anisotropic atomic vibrations on Ti L2,3-edge spectrum of SrTiO3

2021 ◽  
Vol 119 (23) ◽  
pp. 232901
Author(s):  
Mitsutaka Haruta ◽  
Takashi Nemoto ◽  
Hiroki Kurata
Keyword(s):  
Atomic Vibrations ◽  
Edge Spectrum

scholarly journals Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4

2016 ◽  
Vol 23 (6) ◽  
pp. 1433-1439 ◽  
Author(s):  
Ondřej Šipr ◽  
Jiří Vackář ◽  
Alexei Kuzmin
Keyword(s):  
Fine Structure ◽  
Free Electron ◽  
Interatomic Distances ◽  
Edge Structure ◽  
X Ray ◽  
Electron Propagator ◽  
Atomic Vibrations ◽  
Edge Spectrum ◽  
Static Systems ◽  
X Ray Absorption

Polarization-dependent damping of the fine structure in the CuK-edge spectrum of creatinium tetrachlorocuprate [(creat)2CuCl4] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.

Towards quantitative simulations of inelastic electron diffraction patterns and images

1992 ◽  
Vol 50 (2) ◽  
pp. 1170-1171
Author(s):  
Z. L. Wang
Keyword(s):  
Phonon Scattering ◽  
Incident Beam ◽  
Dynamical Theory ◽  
Inelastic Electron ◽  
Additional Advantage ◽  
Coupled Equations ◽  
Atomic Vibrations ◽  
Diffraction Patterns ◽  
Primary Advantage ◽  
The One

A new dynamical theory has been developed based on Yoshioka's coupled equations for describing inelastic electron scattering in thin crystals. Compared to existing theories, the primary advantage of this theory is that the incoherent summation of the diffracted intensities contributed by electrons after exciting vast numbers of different excited states has been evaluated before any numerical calculation. An additional advantage is that the phase correlations of atomic vibrations are considered, so that full lattice dynamics can be combined in the phonon scattering calculation. The new theory has been proven to be equivalent to the inelastic multislice theory, and has been applied to calculate energy-filtered diffraction patterns and images formed by phonon, single electron and valence scattered electrons.A calculated diffraction pattern of elastic and phonon scattered electrons for a parallel incident beam case is in agreement with the one observed (Fig. 1), showing thermal diffuse scattering (TDS) streaks and Kikuchi pattern.

Impact of Nonequilibrium Between Electrons and Phonons on Heat Transfer in Metallic Nanoparticles Suspended in Dielectric Media

2005 ◽  
Vol 127 (12) ◽  
pp. 1400-1402 ◽  
Author(s):  
Y. Sungtaek Ju
Keyword(s):  
Heat Conduction ◽  
Metallic Nanoparticles ◽  
Energy Transport ◽  
Apparent Size ◽  
Dielectric Medium ◽  
Au Nanoparticle ◽  
Conduction Model ◽  
Metallic Structures ◽  
Atomic Vibrations ◽  
Dielectric Interfaces

Controlled heating of nanoparticles is a key enabling technology for various nanomanufacturing and biomedical applications. A theoretical study of energy transport in nanoparticles is conducted to elucidate the role of electron-phonon spatial nonequilibrium in heat conduction across metal-dielectric interfaces. The continuum two-temperature heat conduction model is shown to capture the apparent size dependence of the thermal interface resistance of Au nanoparticle suspensions. Consideration of coupling between electrons and atomic vibrations is important in understanding energy transport in nanoscale metallic structures suspended in a dielectric medium.

NanoPDF64: software package for theoretical calculation and quantitative real-space analysis of powder diffraction data of nanocrystals

2017 ◽  
Vol 50 (6) ◽  
pp. 1821-1829 ◽  
Author(s):  
Kazimierz Skrobas ◽  
Svitlana Stelmakh ◽  
Stanislaw Gierlotka ◽  
Bogdan F. Palosz
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Analytical Formula ◽  
Real Space ◽  
Distribution Functions ◽  
Powder Diffraction Data ◽  
Space Analysis ◽  
Atomic Vibrations ◽  
Hexagonal Close Packed Structure ◽  
Diffraction Patterns

NanoPDF64is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real-space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves (i.e.the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functionsG(r) for the models. ExperimentalG(r)s may be quantitatively analyzed by least-squares fitting with an analytical formula.

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