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Theoretical Investigations of the Defect Structure and the g Factors of a Tetragonal Ni3+ Center in PbTiO3

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Theoretical Investigations of the Defect Structure and the g Factors of a Tetragonal Ni

3+

Center in PbTiO

3

Shao-Yi Wua,b, Hua-Ming Zhanga, Guang-Duo Lua, and Jin-Song Yaoa

aDepartment of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China

bInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, P. R. China

Reprint requests to S.-Y. W.; E-mail: shaoyi wu@163.com Z. Naturforsch.62a,338 – 342 (2007); received November 22, 2006

The defect structure and the anisotropicgfactorsof a tetragonal Ni3+center in PbTiO3are the- oretically investigated from improved perturbation formulas of thegfactorsfor a 3d7ion with low spinS=1/2 in tetragonally elongated octahedra, established in this work. Based on the studies, the distance between the impurity Ni3+and the center of the oxygen octahedron isfound to be about 0.14 ˚A, which issmaller than that (≈0.3 ˚A) for the host Ti4+site due to the inward shift (≈0.16 ˚A) towardsthe center of the oxygen octahedron. The theoreticalgfactorsbased on the above defect structure agree well with the observed values.

Key words:Defect Structures; Electron Paramagnetic Resonance; Crystal-Fields and Spin Hamiltonian; Ni3+; PbTiO3.

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