Self-consistent-screening calculation of interatomic force constants and phonon dispersion curves from first principles

1992 ◽  
Vol 46 (17) ◽  
pp. 10734-10737 ◽  
Author(s):  
Andrew A. Quong ◽  
Barry M. Klein
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Force Constants ◽  
Phonon Dispersion Curves ◽  
Interatomic Force ◽  
Self Consistent

First-Principles Calculation of Force Constants and Full Phonon Dispersions

1992 ◽  
Vol 291 ◽  
Author(s):  
Siqing Wei ◽  
M. Y. Chou
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Local Density ◽  
Real Space ◽  
Force Constants ◽  
First Principles Calculation ◽  
Dynamical Matrix ◽  
Phonon Dispersion Curves ◽  
Super Cell ◽  
Silicon And Germanium

ABSTRACTWe calculated the real-space force constants and full phonon dispersion curves for elemental semiconductors (silicon and germanium) under the local-density approximation with the Hellmann-Feynman forces. The force constants are obtained through super- cell calculations for planar displacements in three different symmetry directions. From these real-space force constants the dynamical matrix for an arbitrary wave vector in the Brillouin zone can be constructed. The procedure is simple in concept and requires no complicated computer programing. It is also possible in principle to handle the anharmonic effects.

First-principles screening calculation of the surface phonon dispersion curves at the (100) surface of sodium

1990 ◽  
Vol 7 (3) ◽  
pp. 215-218
Author(s):  
A.A. Quong ◽  
R.F. Wallis ◽  
A.A. Maradudin ◽  
J.A. Gaspar ◽  
A.G. Eguiluz ◽  
...  
Keyword(s):  
First Principles ◽  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Surface Phonon

A Method for the Determination of Real-Space Interatomic Force-Constants.

1992 ◽  
Vol 291 ◽  
Author(s):  
Andrew A. Quong ◽  
Amy Y. Liu ◽  
Barry M. Klein
Keyword(s):  
Phonon Dispersion ◽  
Linear Response Theory ◽  
Real Space ◽  
Force Constants ◽  
The Self ◽  
Electron Interaction ◽  
Dynamical Matrix ◽  
Interatomic Force ◽  
Self Consistent

ABSTRACTWe present a method for the self-consistent determination of inter-atomic force-constants. Using non-local ab-initio pseudopotentials to represent the ion-electron interaction and linear response theory to calculate the self-consistent change in the electron density, we are able to calculate the dynamical matrices at arbitrary points in the Brillouin zone. Diagonalization of the dynamical matrix yields phonon eigenvectors and eigenvalues, and fourier inversion yields the real-space interatomic force-constants. We present numerical results for the phonon-dispersion of a variety of metals.

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