Ab initio shell models for the lattice dynamics of ionic crystals

1972 ◽  
Vol 251 (4) ◽  
pp. 300-313 ◽  
Author(s):  
M. Wagner ◽  
D. Kühner
Keyword(s):  
Ab Initio ◽  
Lattice Dynamics ◽  
Ionic Crystals ◽  
Shell Models

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

scholarly journals Lattice Dynamics of Simple Harmonic and Anharmonic Shell Models

1967 ◽  
Vol 20 (5) ◽  
pp. 495 ◽  
Author(s):  
J Oitmaa
Keyword(s):  
Dipole Moment ◽  
Shell Model ◽  
Lattice Dynamics ◽  
Higher Order ◽  
Force Constants ◽  
Dynamical Equations ◽  
Normal Coordinates ◽  
Shell Models ◽  
Rigid Ion Model ◽  
Explicit Expressions

The lattice dynamics of harmonic and anharmonic shell models are reviewed. It is shown that the various dynamical equations for the shell model can be expressed in the same form as those for the rigid ion model, but with modified force constants. The anharmonic shell model leads to higher order contributions to the dipole moment, quadratic and cubic in the normal coordinates, for which explicit expressions are obtained.

Overlap polarization and lattice dynamics of ionic crystals

1975 ◽  
Vol 16 (8) ◽  
pp. 1023-1026 ◽  
Author(s):  
H. Bilz ◽  
M. Buchanan ◽  
K. Fischer ◽  
R. Haberkorn ◽  
U. Schröder
Keyword(s):  
Lattice Dynamics ◽  
Ionic Crystals

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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