SELF-CONSISTENT-SCREENING CALCULATION OF INTERATOMIC FORCE-CONSTANTS AND PHONON-DISPERSION CURVES FROM 1ST PRINCIPLES - APPLICATION TO ALUMINUM

We have developed a method for the calculation of phonon dispersion curves for crystals. The method is based upon linear response theory and makes rio assumptions about the form of the ion-electron interaction or the representation of the wave functions used in the determination of the electronic structure. To demonstrate the accuracy of our method, we present a calculation of the interatomic force constants and the phonon dispersion curves of aluminum from first principles. In this calculation, the bare ion-electron interaction is taken as a nonlocal ab initio pseudopotential. We compare the results of the present method with total-energy frozen phonon results, and with experiment, where the agreement is excellent.