IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Electric-Field Gradients at 181Ta impurities in Sc2O3 semiconductor
Autor/es:
D. RICHARD, E.L. MUÑOZ, L.A. ERRICO, P.D. EVERSHEIM, AND M. RENTERÍA
Lugar:
Buenos Aires
Reunión:
Workshop; FCM2010, International Workshop "At the Frontiers of Condensed Matter Physics V"; 2010
Institución organizadora:
CAC-CNEA
Resumen:
In this work we present a combined ab initio and experimental study of 181Ta-doped Sc2O3 semiconductor. An extrapolationto 0 K of the experimental electric-field gradient (EFG) results obtained by Perturbed Angular Correlations (PAC) asa function of temperature suggested a reinterpretation of the charge state of the impurity in this semiconductor.The experimental temperature dependence of the EFGs at 181Ta probes located at defect-free cation sites C and D of theSc2O3 structure was determined in the range 373 K - 1173 K.The theoretical calculations were performed at diluted Ta impurities located at both cationic sites, using the Full-PotentialAugmented PlaneWave plus Local Orbital (FP-APW+lo) method in the framework of the Density Functional Theory (DFT),with a impurity dilution of 1:32. The structural atomic relaxations and the EFGs were studied for di erent charge states ofthe cell in order to simulate diff erent ionization states of the double donor Ta impurity (with a neutral cell, and removing 1or 2 electrons from the cell). These APW+lo results were found to be in excellent agreement with the experimental values.
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