We investigated the electronic structure and lattice dynamics of double perovskite NdBaMn2O6 single crystals through spectroscopic ellipsometry and Raman scattering spectroscopy. The optical absorption band centered at approximately 0.88 eV was assigned to on-site d–d transitions in Mn, whereas the optical feature at approximately 4.10 eV was assigned to charge-transfer transitions between the 2p state of O and 3d state of Mn. Analysis of the temperature dependence of the d-d transition indicated anomalies at 290 and 235 K. The activated phonon mode, which appeared at approximately 440 cm−1 alongside with the enhancement of the 270 cm−1 phonon mode, coupled strongly to the metal–insulator transition at 290 K, which was associated with a charge/orbital ordering. Moreover, the MnO6 octahedral breathing mode at 610 cm−1 exhibited softening at a temperature lower than 235 K (temperature of the antiferromagnetic phase transition), which revealed the strong coupling between the lattice and magnetic degrees of freedom. The spin–phonon coupling constant obtained was λ = 2.5 cm−1. These findings highlight the importance of charge–orbital–spin interactions in establishing NdBaMn2O6 phases with novel properties.
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