Spin-charge-lattice coupling in YBaCuFeO                         5: Optical properties and first-principles calculations

H. W. Chen; Y. W. Chen; J. L. Kuo; Y. C. Lai; F. C. Chou; C. H. Du; H. L. Liu

doi:10.1038/s41598-019-39031-6

Spin-charge-lattice coupling in YBaCuFeO ₅: Optical properties and first-principles calculations

H. W. Chen, Y. W. Chen, J. L. Kuo, Y. C. Lai, F. C. Chou, C. H. Du, H. L. Liu^*

^*Corresponding author for this work

Department of Physics

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

We combined spectroscopic ellipsometry, Raman scattering spectroscopy, and first-principles calculations to explore the optical properties of YBaCuFeO ₅ single crystals. Measuring the optical absorption spectrum of YBaCuFeO ₅ 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 E _g phonon mode was observed at 175 K. The value of the spin–phonon coupling constant was 15.7 mRy/Å ² . These results suggest a complex nature of spin–charge–lattice interactions in YBaCuFeO ₅ .

Original language	English
Article number	3223
Journal	Scientific reports
Volume	9
Issue number	1
DOIs	https://doi.org/10.1038/s41598-019-39031-6
Publication status	Published - 2019 Dec 1

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title = "Spin-charge-lattice coupling in YBaCuFeO 5: Optical properties and first-principles calculations",

abstract = " We combined spectroscopic ellipsometry, Raman scattering spectroscopy, and first-principles calculations to explore the optical properties of YBaCuFeO 5 single crystals. Measuring the optical absorption spectrum of YBaCuFeO 5 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 E g phonon mode was observed at 175 K. The value of the spin–phonon coupling constant was 15.7 mRy/{\AA} 2 . These results suggest a complex nature of spin–charge–lattice interactions in YBaCuFeO 5 .",

author = "Chen, {H. W.} and Chen, {Y. W.} and Kuo, {J. L.} and Lai, {Y. C.} and Chou, {F. C.} and Du, {C. H.} and Liu, {H. L.}",

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doi = "10.1038/s41598-019-39031-6",

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T2 - Optical properties and first-principles calculations

AU - Chen, H. W.

AU - Chen, Y. W.

AU - Kuo, J. L.

AU - Lai, Y. C.

AU - Chou, F. C.

AU - Du, C. H.

AU - Liu, H. L.

PY - 2019/12/1

Y1 - 2019/12/1

N2 - We combined spectroscopic ellipsometry, Raman scattering spectroscopy, and first-principles calculations to explore the optical properties of YBaCuFeO 5 single crystals. Measuring the optical absorption spectrum of YBaCuFeO 5 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 E g phonon mode was observed at 175 K. The value of the spin–phonon coupling constant was 15.7 mRy/Å 2 . These results suggest a complex nature of spin–charge–lattice interactions in YBaCuFeO 5 .

AB - We combined spectroscopic ellipsometry, Raman scattering spectroscopy, and first-principles calculations to explore the optical properties of YBaCuFeO 5 single crystals. Measuring the optical absorption spectrum of YBaCuFeO 5 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 E g phonon mode was observed at 175 K. The value of the spin–phonon coupling constant was 15.7 mRy/Å 2 . These results suggest a complex nature of spin–charge–lattice interactions in YBaCuFeO 5 .

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Spin-charge-lattice coupling in YBaCuFeO ₅: Optical properties and first-principles calculations

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