Experimental and First-Principles Theoretical Study of Structural and Electronic Properties in Tantalum-Doped In2O3 Semiconductor: Finding a Definitive Hyperfine Interaction Assignment

Abstract

In this work we present an experimental and theoretical study from first-principles of the structural, electronic, and hyperfine properties of Ta-doped In2O3 semiconductor. The ab initio electronic structure calculations in the Ta-diluted In2O3 system enabled to obtain the structural lattice distortions and the hyperfine parameters when the Ta atom is placed at each cationic site of the bixbyite crystal structure. To this purpose we used the full-potential augmented plane wave plus local orbital (FP-APW+lo) method, within the density functional theory. The obtained results indicate that the substitutional Ta probe-impurity produces strong changes on the local structure. In addition, we performed accurate time-differential perturbed γ–γ angular correlations (TDPAC) key experiments in 181Hf(→181Ta)-implanted In2O3 samples with high crystallinity, in order to obtain high quality measurements of the electric-field gradient tensor (EFG) that unraveled the controversy settled in the literature and overcome diss...