Publication: Structural, electronic, and hyperfine properties of pure and Ta-doped m-ZrO₂
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2012-04-06
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American Physical Society
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Abstract
A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO₂). From the theoretical point of view, the full-potential linear augmented plane wave plus local orbital (APW + lo) method was applied to treat the electronic structure of the doped system including the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach. Different charge states of the Ta impurity were considered in the study and its effects on the electronic, structural, and hyperfine properties are discussed. Our results suggest that two different charge states coexist in Ta-doped m-ZrO₂. Further, ab initio calculations predict that depending on the impurity charge state, a sizeable magnetic moment can be induced at the Ta-probe site. This prediction is confirmed by a new analysis of experimental data.
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©2012 American Physical Society.
This work was partially supported by UNNOBA, Agencia Nacional de Promoción Científica y Tecnológica (ANPCyT) under Grant No. PICT98 03-03727, Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) under Grants No. PEI6174 and No. PIP6032, Fundación/Antorchas, Argentina, and the Third World Academy of Sciences (TWAS), Italy, under Grant No. RGA 97-057. This research made use of the HP-Parallel-Computing Bose Cluster and the computational facilities at IFLP and Departamento de Física (UNLP). The authors thank M. Forker for fruitful discussion and for permitting us to use TDPAC experimental results.