Electric field gradients at Ta impurities in Sc2O3 semiconductor

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

PHYSICA B - CONDENSED MATTER

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2012 vol. 407 p. 3134 - 3136

0921-4526

In this work we present an ab initio study of Ta-doped Sc2O3 semiconductor. Calculations were performed at dilute Ta impurities located at both cationic sites of the host structure, using the Augmented Plane Wave plus Local Orbitals (APW+lo) method. The structural atomic relaxations and the electric-field gradients (EFG) were studied for different charge states of the cell in order to simulate different ionization states of the double-donor Ta impurity. From the results for the EFG tensor at Ta impurity sites and the comparison with experimental results obtained using the Time-Differential gamma-gamma Perturbed-Angular-Correlations technique we could determined the structural distortions induced by the Ta impurity and the electronic structure of the doped-semiconductor.