Quadrupole Interaction in Ternary Chalcopyrite Semiconductors: Experiments and Theory

Abstract

Electric field gradients have been measured at substitutional lattice sites in ternary semiconductors using Perturbed γ -γ Angular Correlation spectroscopy (PAC). The experimental results for AIBIIIC2 chalcopyrite structure compounds and • AIIB2IIIC4IV defect chalcopyrites are compared with ab nitio 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 AgGaX2 -compounds (X: S, Se, Te) have been determined theoretically by determining the minimum of the total energy of the electrons in an elementary cell.

Relation of $$\mathrm{A}^{\mathrm{II}}\mathrm{B}^{\mathrm{III}}_{2}\mathrm{X}^{\mathrm{VI}}_{4}$$ Compounds to Other Materials, Their Properties and Applications (Instead of Introduction)

“…Reprinted with permission Razzetti et al [11]. © 1987, Elsevier On the other hand, the temperature-induced order-disorder transitions were investigated in A II B III 2 X VI 4 compounds [18][19][20]. In analyzing these data it was observed that the lower the δ the higher the temperature of the order-disorder transition.…”

“…1.1, a simple relationship was suggested there between the c/a ratio and the cation sublattice ordering: the orderdisorder transition with increasing temperature occurs only in chalcopyrites with axial ratio c/a > 1.95. As concerns defect chalcopyrite A II B III 2 X VI 4 compounds, it was found that order-disorder transitions can occur with increasing temperature in materials with δ > 0.05 as well [18][19][20].…”