Eur. Phys. J. Appl. Phys.
Volume 56, Number 1, October 2011
|Number of page(s)||6|
|Published online||28 September 2011|
Theoretical studies of the local structures and the g factors for the tetragonal Ti3+-Vo centers in BaTiO3 bulks and thin films
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
2 International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, P.R. China
a e-mail: email@example.com
Revised: 8 July 2011
Accepted: 17 August 2011
Published online: 28 September 2011
The local structures and the EPR g factors g║ and g┴ are theoretically studied for the tetragonal Ti3+-Vo centers in BaTiO3 bulks and thin films using the perturbation formulas of the g factors for a 3d1 ion in tetragonally elongated octahedra and compressed tetrahedra, respectively, based on the cluster approach. For the Ti3+-Vo center in BaTiO3 bulks, the impurity Ti3+ suffers the displacement away from the oxygen vacancy Vo by about 0.15 Å along the C4 axis due to the electrostatic repulsion of the Vo. Nevertheless, the Ti3+-Vo center in BaTiO3 thin films may exhibit the tetragonally compressed tetrahedron, characterized by the bond angle 55.88° larger than that (≈54.74°) of an ideal tetrahedron. The quite different g factors (especially g anisotropies Δg = g║ − g┴) for the two kinds of samples are discussed, in view of the dissimilar bonding or coordination environments (i.e., incomplete bonding in the thin films may lead to the lower coordination number).
© EDP Sciences, 2011
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