Experimental and First-Principles Theoretical Study of Structural and Electronic Properties in Tantalum-Doped In2O3 Semiconductor: Finding a Definitive Hyperfine Interaction Assignment
作者： Diego Richard , German N Darriba , Emiliano L Munoz , Leonardo A Errico , Paul D Eversheim
关键词: Ab initio 、 Bixbyite 、 Nuclear magnetic resonance 、 Molecular physics 、 Lattice (order) 、 Physics 、 Electronic structure 、 Crystal structure 、 Doping 、 Hyperfine structure 、 Density functional theory
摘要: In this work we present an experimental and theoretical study from first-principles of the structural, electronic, hyperfine properties Ta-doped In2O3 semiconductor. The ab initio electronic structure calculations in Ta-diluted system enabled to obtain structural lattice distortions parameters when Ta atom is placed at each cationic site bixbyite crystal structure. To purpose used full-potential augmented plane wave plus local orbital (FP-APW+lo) method, within density functional theory. obtained results indicate that substitutional probe-impurity produces strong changes on addition, performed accurate time-differential perturbed γ–γ angular correlations (TDPAC) key experiments 181Hf(→181Ta)-implanted samples with high crystallinity, order quality measurements electric-field gradient tensor (EFG) unraveled controversy settled literature overcome diss...
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