Dynamic hyperfine interactions in 111In-doped Y2O3 semiconductor: a first principles scenario

E. L. MUÑOZ; A. W. CARBONARI; M. RENTERÍA

Beijing

Conferencia; 4th Joint Meeting of the 16th International Conference on Hyperfine Interactions & 20th International Symposium on Nuclear Quadrupole Interaction; 2012

HFI/NQI2012

A combined theoretical and experimental approach applied to the determination of physical quantities such as the electric-field-gradient (EFG) tensor at impurity sites in doped semiconductor oxides is a powerful tool for the characterization of structural, electronic and magnetic properties induced by the impurities in these systems.    In this work, we present results of gamma-gamma Perturbed-Angular-Correlations (PAC) experiments performed on 111In((EC)→111Cd)-diffused Y2O3 polycrystalline pellets, designed to study in detail the temperature dependence of dynamic hyperfine interactions already observed at 111Cd probes in some bixbyite oxides [1-3]. The PAC measurements were performed in the temperature range 10-900 K. The PAC results were analyzed enlighten by electronic structure first-principles calculations performed with the Full-Potential Augmented-Plane Wave plus local orbital (FP-APW+lo) method in the framework of the Density Functional Theory (DFT). From this double approach, we could determine the temperature dependence of the EFG tensor at 111Cd probes located at both C and D cation sites of the Y2O3 bixbyite structure and to propose a scenario that explains the origin of the dynamic interactions occurred after of the electron-capture decay of the 111In nuclei. This scenario is based on the EFG dependence on the life-time of electron holes trapped at the impurity acceptor level introduced by the Cd atom at the top of the valence band of the Y2O3 semiconductor.References[1] A.G. Bibiloni, C.P. Massolo, J. Desimoni, L.A. Mendoza-Zelis, F. H. Sanchez, A.F. Pasquevich, L. Damonte and A.R. Lopez-García, Phys. Rev. B 32 2393 (1985).[2] S. Habenicht, D. Lupascu, M. Uhrmacher, L. Ziegeler. K.P. Lieb y ISOLDE collaboration, Z. Phys. B 101, 187 (1996).[3] A. Bartos, K.P. Lieb, A.F. Pasquevich, M. Uhrmacher e ISOLDE collaboration, Phys. Lett. A 157, 513 (1991).