Optical and theoretical study of NaCr(P2O7): a look through the Neuhauser model and Racah theory

Abstract

A sample of NaCr(P2O7) was synthesized using the solid-state reaction method. X-ray diffraction and Rietveld refinement confirmed the formation of a monoclinic structure with the P21/a space group. Scanning electron microscopy (SEM) and energy dispersive X-ray (EDX) analysis identified the morphology and homogeneity of the chemical composition. The optical absorption spectrum revealed a direct optical band gap of 2.9 eV and an Urbach energy of 0.44 eV. Notably, the absorption spectrum showed an interference dip on the lowest energy band 4T2g(4F), attributed to spin–orbit coupling between states 2Eg(2G) and 4T2g(4F). This phenomenon was analyzed using the Neuhauser model based on coupled potential energy surfaces. From this analysis, the electronic structure of Cr3+ (3d3) ions in the NaCr(P2O7) sample was determined, enabling a reliable calculation of Racah and crystal-field parameters. The results showed good agreement between experimental and theoretical energy levels. The study demonstrates the impact of spin–orbit interactions using the coupled potential energy surface model.