Computer Program for External Modes in Complex Ionic Crystals (The Rigid Molecular-Ion Model)

摘要

A computer program DISPR has been developed to calculate the external mode phonon dispersion relation in the harmonic approximation for complex ionic crystals using the rigid molecular ion model. A description of the program, the flow diagram and the required input information are given. A sample calculation for alpha -KNO sub 3 is presented. The program can handle any type of crystal lattice with any number of atoms and molecules per unit cell with suitable changes in dimension statements. (Atomindex citation 10:446332)