AB initio study of phonon spectra of solids
In the dielectric screening approach, the phonon frequencies of a covalent crystal are calculated with the aid of the polarizability matrix. Instead of a direct summation over the conduction bands, the integrand of this matrix is expanded in a continued fraction. As a first approximation the second coefficient in the series, which is the ratio of the first to the zeroth moment, is treated as a constant and the higher moments are neglected. This method gives a description of the lattice dynamics based solely on the occupied one-electron states with the elimination of the unoccupied states.
KeywordsGround State Energy Phonon Dispersion Dynamical Matrix Reciprocal Lattice Vector Electron Charge Density
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