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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Spin-charge-lattice coupling in YBaCuFeO5: Optical properties and first-principles calculations
H W Chen1, Y-W Chen2, J-L Kuo2
1Department of Physics, National Taiwan Normal University, Taipei, 11677, Taiwan.
Abstract:
We combined spectroscopic ellipsometry, Raman scattering spectroscopy, and first-principles calculations to explore the optical properties of YBaCuFeO5 single crystals. Measuring the optical absorption spectrum of YBaCuFeO5 at room temperature revealed a direct optical band gap at approximately 1.41 eV and five bands near 1.69, 2.47, 3.16, 4.26, and 5.54 eV. Based on first-principles calculations, the observed optical excitations were appropriately assigned. Analysis of the temperature dependence of the band gap indicated anomalies in antiferromagnetic phase transition at 455 and 175 K. Additionally, a hardening in the frequency of the Eg phonon mode was observed at 175 K. The value of the spin-phonon coupling constant was 15.7 mRy/Å2. These results suggest a complex nature of spin-charge-lattice interactions in YBaCuFeO5.
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