Theoretical Study of the Local Distortion for Ni+ in Magnesium Oxide
The local distortion of the impurity Ni+ center in magnesium oxide is theoretically studied by analyzing its electron paramagnetic resonance g factor from the formula of a 3d9 ion under octahedra with tetragonal elongation deformation. The defect center is suggested to exhibit the relative elongation along the four-fold axis by about 0.05 Å of the Jahn-Teller nature. The observed isotropic g factor ( 2.2391) is attributable to the dynamical average of the anisotropic g values under tetragonal elongation due to the dynamical Jahn-Teller effect.
David J. Fisher
X. M. Li "Theoretical Study of the Local Distortion for Ni+ in Magnesium Oxide", Defect and Diffusion Forum, Vols. 305-306, pp. 55-59, 2010