Partial Frequency Distribution Functions and the Problem of the Localization of Atomic Vibrations in Real Layered and Multilayered Crystals

1994 ◽  
pp. 33-46
Author(s):  
A. M. Kosevich ◽  
E. S. Syrkin ◽  
S. B. Feodosyev
Keyword(s):  
Frequency Distribution ◽  
Distribution Functions ◽  
Partial Frequency ◽  
Atomic Vibrations

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.

scholarly journals Lattice dynamics of III–V compounds

1969 ◽  
Vol 47 (4) ◽  
pp. 451-462 ◽  
Author(s):  
R. Banerjee ◽  
Y. P. Varshni
Keyword(s):  
Experimental Data ◽  
Force Constant ◽  
Frequency Distribution ◽  
Effective Charge ◽  
Lattice Dynamics ◽  
Distribution Functions ◽  
Constant Field ◽  
X Ray ◽  
Debye Temperatures ◽  
General Force

The lattice dynamics of III–V compounds has been investigated on a 'rigid ion' type of model. The interactions are assumed to consist of Coulomb forces with an effective charge and a general force constant field up to and including second neighbors. Results are presented for the dispersion curves, frequency distribution functions, and effective calorimetric and X-ray Debye temperatures for AlSb, GaP, GaAs, and InSb. The agreement with the experimental data, where available, is reasonable.

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