Abstract
The Newman superposition model has been used to investigate the substitution of Mn 2+ for both Nb 5+ and Li + sites in LiNbO 3. The calculated values of the zero-field splitting parameter b 0 2 at room temperature fit the experimental one with intrinsic parameter b 2 = -0.0637 cm -1 and t 2 = 8. Using the reported decrease of b 0 2 with temperature in the range -38°C to 257° allows the conclusion that the Mn 2+ moves towards the centre of its octahedron as Nb 5+ moves in the pure host.
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