Quadrupole interaction in ternary chalcopyrite semiconductors: experiments and theory

Electric field gradients have been measured at substitutional lattice sites in ternary semiconductors using perturbed gamma - gamma angular correlation spectroscopy. The experimental results for A/sup I/B/sup III/C/sub 2//sup VI/ chalcopyrite structure compounds and Square Operator A/sup II/B/sub 2//sup III/C/sub 4//sup VI/ defect chalcopyrites are compared with ab-initio calculations. The latter were carried out with the WIEN code that uses the full potential linearized augmented plane wave method within a density functional theory. The agreement between experiment and theory is in most cases very good. Furthermore, the anion displacements in AgGaX/sub 2/- compounds (X: S, Se, Te) have been determined theoretically by determining the minimum of the total energy of the electrons in an elementary cell. (20 refs).