Computation of collective excitations and elastic constants of expanded trigonal tellurium

Abstract

The potential function derived from experimental structure factor data gives a repulsive minimum and also an attractive minimum. These two minima correspond to the first and second nearest-neighbour distances. Similar results have been obtained through the use of Percus-Yevick (PY) and hyper-netted chain (HNC) equations. The Hafner molecular dynamics results also show a similar trend. The first, second and third derivatives of the potential function have been obtained from the expression of the potential function. The first and second derivatives have been used to compute the phonon frequencies using Bhatia and Singh's (BS) method. The phonon frequencies obtained from Hubbard and Beeby's (HB) method show similar results. The elastic constants have also been calculated and the values obtained for C₁₁ by different methods are in good agreement. The Gruneisen constant has been calculated by two different methods which are in very good agreement with each other. From the Gruneisen constant the pressure derivative of the diffusion coefficient has been obtained and has been compared with that of Swalin's equation. The results are in excellent agreement with each other.