Local Structure and Optical Studies of Mn²⁺ Doped L-histidine-4- nitrophenolate 4-nitrophenol Single Crystal

Background: The zero-field splitting parameters of Mn²⁺gt; doped L-histidine-4- nitrophenolate 4-nitrophenol single crystals are evaluated. Methods: The superposition model and perturbation theory are used to obtain zero-field splitting parameters for Mn²⁺ ion-doped LHPP single crystals. The optical spectra of the system are computed using the crystal field parameters from the superposition model as input into the crystal field analysis program. Results: The evaluated zero field splitting parameters are in good match with the experimental values when local distortion is taken into account. The experimental finding that the Mn²⁺ ion enters the L-histidine-4-nitrophenolate 4-nitrophenol lattice at the interstitial position is supported by the theoretical result. Conclusion: It is found that the calculated and experimental band positions agree fairly well. Thus, the theoretical study supports the experimental observation.