Anharmonic lattice dynamics in type-I clathrates from first-principles calculations

2005 ◽  
Vol 72 (22) ◽  
Author(s):  
Georg K. H. Madsen ◽  
Gilles Santi
Keyword(s):  
First Principles ◽  
Lattice Dynamics ◽  
Type I ◽  
First Principles Calculations ◽  
Anharmonic Lattice

THEORETICAL INVESTIGATION OF THE ELASTIC PROPERTIES AND LATTICE DYNAMICS OF THE MgSxSe1-x ALLOY

2007 ◽  
Vol 21 (05) ◽  
pp. 249-259 ◽  
Author(s):  
K. BOUAMAMA ◽  
P. DJEMIA
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Local Density ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Virtual Crystal Approximation ◽  
Functional Theory ◽  
Density Functional Perturbation Theory

Structural and elastic properties as well as lattice dynamics of ternary MgS x Se 1-x alloy have been studied using first-principles calculations. These are done using density functional theory (DFT) and density functional perturbation theory (DFPT) within the local density approximation (LDA) and employing the virtual-crystal approximation (VCA). We found that the lattice parameter, the elastic constants and the phonon frequencies follow a quadratic law in x.

scholarly journals First-principles calculations of lattice dynamics in CdTiO3and CaTiO3: Phase stability and ferroelectricity

2011 ◽  
Vol 84 (10) ◽  
Author(s):  
Hiroki Moriwake ◽  
Akihide Kuwabara ◽  
Craig A. J. Fisher ◽  
Hiroki Taniguchi ◽  
Mitsuru Itoh ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Lattice Dynamics ◽  
First Principles Calculations
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