First-principles study of lattice-dynamical and elastic trends in tetrahedral semiconductors

We present a complete first-principles study of trends in the lattice dynam ics of tetrahedral semiconductors in the zinc-blende or diamond structure, using the plane-wave pseudopotential method within density-functional pertu rbation theory. The interatomic force constants of the different materials have been obtained and analyzed, especially concerning the scaling properti es with the lattice parameter. The effect of long-range forces on the latti ce dynamics of these materials is discussed in terms of the Born effective charges. We also present an overview of vibrational properties such as phon on-dispersion curves and eigenvector phases. Finally, we show the results o f the calculation of some linear and nonlinear elastic constants for the st udied class of materials. (C) 1999 Elsevier Science B.V. All rights reserve d.