Local structure modeling of iron doped triglycine sulphate single crystals (7 pages)

• M. Bharati ^[2] ; V. Singh ^[2] ; R. Kripal ^[1]
  1. [1] University of Allahabad

     University of Allahabad

     India

     
  2. [2] Nehru Gram Bharti (DU), Jamunipur, India
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 71, Nº. 1, 2025
• Idioma: inglés
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• Resumen

  • Zero field splitting parameters of iron doped triglycine sulphate single crystals are evaluated with the help of superposition model and the perturbation theory. These parameters are in reasonable agreement with the experimental values taking local distortion into account. The theoretical result supports the experimental observation that iron occupies interstitial position in triglycine sulphate crystal. Using cristal field analysis program with crystal field parameters from superposition model as input, the optical spectra of the system are computed. A reasonable match between the computed and experimental energy values is obtained. Thus the theoretical investigation supports the experimental conclusion. The present modeling approach may be useful in other ion-host systems to explore crystals for technological and industrial applications.