scholarly journals Critical angle for interfacial phonon scattering: Results from ab initio lattice dynamics calculations

2017 ◽  
Vol 111 (9) ◽  
pp. 093101 ◽  
Author(s):  
A. Alkurdi ◽  
S. Pailhès ◽  
S. Merabia
Keyword(s):  
Ab Initio ◽  
Lattice Dynamics ◽  
Critical Angle ◽  
Phonon Scattering

scholarly journals Quantum Self-Consistent Ab-Initio Lattice Dynamics

2021 ◽  
pp. 107945
Author(s):  
Ambroise van Roekeghem ◽  
Jesús Carrete ◽  
Natalio Mingo
Keyword(s):  
Ab Initio ◽  
Lattice Dynamics ◽  
Self Consistent

scholarly journals Ab Initio Study of Lattice Dynamics of Dodecaborides ZrB12 and LuB12

2020 ◽  
Vol 14 (S1) ◽  
pp. S19-S21
Author(s):  
N. M. Chtchelkatchev ◽  
M. V. Magnitskaya ◽  
E. S. Clementyev ◽  
P. A. Alekseev
Keyword(s):  
Ab Initio ◽  
Lattice Dynamics ◽  
Ab Initio Study

Heat Flow and Defects in Semiconductors: beyond the Phonon Scattering Assumption

2015 ◽  
Vol 242 ◽  
pp. 335-343 ◽  
Author(s):  
Stefan K. Estreicher ◽  
T. Michael Gibbons ◽  
M. Bahadir Bebek ◽  
Alexander L. Cardona
Keyword(s):  
Molecular Dynamics ◽  
Heat Flow ◽  
Ab Initio ◽  
Phonon Scattering ◽  
Ab Initio Molecular Dynamics ◽  
Localized Modes ◽  
Dynamics Simulations ◽  
And Control ◽  
Defects In Semiconductors ◽  
Free Material

It is universally accepted that defects in materials scatter thermal phonons, and that this scattering is the reason why defects reduce the flow of heat relative to the defect-free material. However, ab-initio molecular-dynamics simulations which include defect dynamics show that the interactions between thermal phonons and defects involve the coupling between bulk (delocalized) and defect-related (localized) oscillators. Defects introduce Spatially-Localized Modes (SLMs) which trap thermal phonons for dozens to hundreds of periods of oscillation, much longer than the lifetimes of bulk excitations of the same frequency. When a phonon traps in a SLM, momentum is lost and the decay of localized phonons does not depend on the origin of the excitation but on the availability of receiving modes. This strongly suggests that carefully selected interfaces and/or δ-layers can be used to predict and control the flow of heat.

Lattice dynamics of Ga1−xAlxAs studied by ab initio calculations

1999 ◽  
Vol 13 (4) ◽  
pp. 232-238 ◽  
Author(s):  
M. Sternik ◽  
P.T. Jochym ◽  
K. Parlinski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Lattice Dynamics
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