Abstract
The local structures and spin Hamiltonian parameters ( g factors and the hyperfine structure constants) of the Rh 4+(4d 5) and Ir 4+(5d 5) centers in rhombohedral BaTiO 3 are theoretically investigated from the formulas of these parameters for a nd 5 ( n = 4 and 5) ion with low spin ( S = 1/2) in a trigonally distorted octahedron. From the calculations, the impurity ions are found not to occupy exactly the host Ti 4+ site in BaTiO 3 but to suffer a slight inward shift (∼0.13 Å) towards the center of the oxygen octahedron along the C 3 axis, yielding much smaller trigonal distortion as compared with that of the host Ti 4+ site. The theoretical spin Hamiltonian parameters based on the above impurity axial shifts are in good agreement with the observed values.
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