English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The EPR parameters (zero-field splitting D and g factors g ‖  and g⊥) and the local structure for the tetragonal Fe +  center in KTaO 3  are theoretically studied by using the perturbation formulas of the EPR parameters for a 3d 7  ion in tetragonally distorted dodecahedra. Based on these studies, we find that the impurity Fe +  may not locate on the regular dodecahedral K+ site but suffer a large off-center displacement ΔZ (≈ 0.43 Å) along one of the 100 〈or C 4 〉 axes, which is responsible for the large tetragonal distortion of the impurity center. The displacement ΔZ obtained in this work is comparable with that (≈ 0.46 Å ) of a similar monovalent Li +  on K +  site of KTaO 3  obtained from the nuclear quadrupole shift and can be regarded as reasonable. The calculated g factors, particularly the anisotropy Δg (= Kg ⊥  −g ‖ ) based on the above displacement, agree with the observed values.

Theoretical Studies of the EPR Parameters and the Local Structure of the Tetragonal Fe + Center in KTaO 3