Ab initio study of Cd-doped Sc2O3 semiconductor and comparison with 111Cd PAC experiments

E.L. MUÑOZ; D. RICHARD; L.A. ERRICO; M. RENTERÍA

San Martín, Buenos Aires

Workshop; At the Frontiers of Condensed Matter IV; 2008

UBA

In this work, we present an ab initio study of the Cd-doped Sc2O3 semiconductor that enables a description of the dynamic interactions observed in PAC experimentsusing 111In-implanted Sc2O3 samples. The theoretical study was performed at Cd impurities located at both cationic sites C and D of the Sc2O3 Bixbyite structure,using the Full-Potential Augmented Plane Wave plus Local Orbitals (FP-APW+LO) method in the framework of the Density Functional Theory (DFT), with a dilution of1:32. We studied the EFGs for different charge states of the Cd impurity (neutral supercell and 1 electron-added supercell). These theoretical results are comparedwith PAC results reported by Bartos et al. [1], in which an strong damping of the spin rotation spectra was observed at low temperatures (lower than 600K). Thisdamping comes from dynamic hyperfine interactions that were correlated with the EC decay AE of 111In probes. Our FP-APW+LO results are in excellent agreementwith the experimental EFGs and can explain the origin of the dynamic interactions observed.