Ab-Initio Calculation of the Phonon Frequencies in Covalent Semiconductors Using the Dielectric Screening Method
The theory of the lattice dynamics of covalent semiconductors has been developed in the late sixties and early seventies . The essence of this theory is the description of the density distribution of the valence electrons between the ions at their arbitrary and instantaneous positions. Originally this part of the electron distribution due to deviations of the ions from their equilibrium positions is derived from linear response theory. Subsequently phonon dispersion curves can be obtained from this dielectric screening method. From 1972 the present authors started their efforts to calculate phonon frequencies using this method. A presentation of linear response and dielectric screening theory is given in these proceedings in the paper by J.T. Devreese and F. Brosens.
KeywordsLocal Density Approximation Phonon Frequency Dynamical Matrix Reciprocal Lattice Vector Linear Response Theory
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