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Parameters for temperature dependence of mean‐square displacements for B‐, Bi‐ and Tl‐containing binary III–V compounds

Parameters for temperature dependence of mean‐square displacements for B‐, Bi‐ and Tl‐containing... Mean‐square displacements were computed within the harmonic approximation from ab initio force constants for binary B‐, Tl‐ and Bi‐containing III–V compounds in sphalerite crystal structures in the temperature range from 0 to 1000 K in steps of 1 K. An Einstein model with a temperature‐dependent characteristic frequency was used to model the temperature dependence of the mean‐square displacements. A Gaussian was fitted to the temperature dependence of the characteristic frequency and parameters of the Gaussian are given. Phonon dispersion relations and densities of states derived during the computation of the mean‐square displacements are also shown. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A Foundations of Crystallography Wiley

Parameters for temperature dependence of mean‐square displacements for B‐, Bi‐ and Tl‐containing binary III–V compounds

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References (35)

Publisher
Wiley
Copyright
Copyright © 2012 Wiley Subscription Services, Inc., A Wiley Company
ISSN
0108-7673
eISSN
1600-5724
DOI
10.1107/S0108767312002681
pmid
22514063
Publisher site
See Article on Publisher Site

Abstract

Mean‐square displacements were computed within the harmonic approximation from ab initio force constants for binary B‐, Tl‐ and Bi‐containing III–V compounds in sphalerite crystal structures in the temperature range from 0 to 1000 K in steps of 1 K. An Einstein model with a temperature‐dependent characteristic frequency was used to model the temperature dependence of the mean‐square displacements. A Gaussian was fitted to the temperature dependence of the characteristic frequency and parameters of the Gaussian are given. Phonon dispersion relations and densities of states derived during the computation of the mean‐square displacements are also shown.

Journal

Acta Crystallographica Section A Foundations of CrystallographyWiley

Published: Jan 1, 2012

Keywords: ; ; ; ; ;

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