Abstract
A phenomenological simulation was carried out for 41 experimental crystal-field (CF) levels within the 4 I 9/2–15/2 , 4 F 3/2–9/2 , 4 S 3/2 and 2 H 9/2 J manifolds, including the available infrared (IR) data up to ∼15 000 cm −1 for the Nd 3+ ions in the Nd 2CuO 4 single crystals. The CF Hamiltonian for the tetragonal C 4v symmetry was diagonalized together with the free-ion Hamiltonian in a basis that spans the entire 4f 3 configuration. A rms error of 9 cm −1 between the calculated and experimental energy level schemes was obtained. A comparison of the spectra in the visible region between the insulating Nd 2CuO 4 and the metallic Nd 2− x Ce x CuO 4, allowed identifying the absorption bands associated with the development of the charge-doping induced local structural distortions in the superconducting regime.
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