TIGHT-BINDING CALCULATION OF THE ELASTIC PROPERTIES OF COMPOUND SEMICONDUCTORS

A scheme, proposed by Chadi and Martin (Solid St. Commun. 19, 643, 1976), using a special point method to calculate phonon frequencies and elastic moduli through the computation of the change of the total energy of a phonon/stress distorted lattice without introducing any additional parameters, is reviewed. Relevant formulas and sets of special points used for the calculation are presented in a readily implementable form. The scheme was used in calculating the phonon and elastic properties of a compound semiconductor. The results agree well with the experimental data. © 1990.