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Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals

The electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals were investigated through spectroscopic ellipsometry and Raman scattering measurements. The room-temperature optical absorption spectrum of Ba(2)CuTeO(6) presented a direct optical band gap at approximately 1.04 eV and ex...

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Autores principales: Chung, Yun Chen, Karna, Sunil K., Chou, Fan-Cheng, Liu, Hsiang-Lin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9054222/
https://www.ncbi.nlm.nih.gov/pubmed/35520444
http://dx.doi.org/10.1039/d0ra02314k
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author Chung, Yun Chen
Karna, Sunil K.
Chou, Fan-Cheng
Liu, Hsiang-Lin
author_facet Chung, Yun Chen
Karna, Sunil K.
Chou, Fan-Cheng
Liu, Hsiang-Lin
author_sort Chung, Yun Chen
collection PubMed
description The electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals were investigated through spectroscopic ellipsometry and Raman scattering measurements. The room-temperature optical absorption spectrum of Ba(2)CuTeO(6) presented a direct optical band gap at approximately 1.04 eV and exhibited four bands at approximately 1.45, 3.43, 4.65, and 5.79 eV. The optical absorption band at 1.45 eV was attributed to on-site Cu(2+) d–d transition. The other bands were attributed to charge-transfer transitions between the O 2p and Cu 3d or Te 5p states. The room-temperature Raman scattering spectrum of Ba(2)CuTeO(6) exhibited 16 phonon modes at approximately 85, 97, 104, 119, 160, 194, 380, 396, 404, 409, 492, 568, 574, 606, 679, and 751 cm(−1). When the temperature decreased to less than 287 K, which is the temperature at which structural phase transition occurs from the monoclinic phase to the triclinic phase, additional phonon modes appeared at approximately 124, 128, 152, and 601 cm(−1). On further cooling to lower than 75 and 15 K, which are the temperatures at which short- and long-range antiferromagnetic phase transitions occur, respectively, the phonon modes at approximately 97, 104, 124, 128, 152, 160, 194, 380, 396, 409, 568, 574, 606, and 679 cm(−1) exhibited softening, which indicates a coupling between the magnetic and lattice degrees of freedom. The stretching vibration of CuO(6) octahedra located at 679 cm(−1) had the largest spin–phonon coupling constant (1.67 mRy Å(−2)).
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spelling pubmed-90542222022-05-04 Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals Chung, Yun Chen Karna, Sunil K. Chou, Fan-Cheng Liu, Hsiang-Lin RSC Adv Chemistry The electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals were investigated through spectroscopic ellipsometry and Raman scattering measurements. The room-temperature optical absorption spectrum of Ba(2)CuTeO(6) presented a direct optical band gap at approximately 1.04 eV and exhibited four bands at approximately 1.45, 3.43, 4.65, and 5.79 eV. The optical absorption band at 1.45 eV was attributed to on-site Cu(2+) d–d transition. The other bands were attributed to charge-transfer transitions between the O 2p and Cu 3d or Te 5p states. The room-temperature Raman scattering spectrum of Ba(2)CuTeO(6) exhibited 16 phonon modes at approximately 85, 97, 104, 119, 160, 194, 380, 396, 404, 409, 492, 568, 574, 606, 679, and 751 cm(−1). When the temperature decreased to less than 287 K, which is the temperature at which structural phase transition occurs from the monoclinic phase to the triclinic phase, additional phonon modes appeared at approximately 124, 128, 152, and 601 cm(−1). On further cooling to lower than 75 and 15 K, which are the temperatures at which short- and long-range antiferromagnetic phase transitions occur, respectively, the phonon modes at approximately 97, 104, 124, 128, 152, 160, 194, 380, 396, 409, 568, 574, 606, and 679 cm(−1) exhibited softening, which indicates a coupling between the magnetic and lattice degrees of freedom. The stretching vibration of CuO(6) octahedra located at 679 cm(−1) had the largest spin–phonon coupling constant (1.67 mRy Å(−2)). The Royal Society of Chemistry 2020-05-27 /pmc/articles/PMC9054222/ /pubmed/35520444 http://dx.doi.org/10.1039/d0ra02314k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Chung, Yun Chen
Karna, Sunil K.
Chou, Fan-Cheng
Liu, Hsiang-Lin
Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals
title Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals
title_full Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals
title_fullStr Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals
title_full_unstemmed Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals
title_short Electronic structure and lattice dynamics of Ba(2)CuTeO(6) single crystals
title_sort electronic structure and lattice dynamics of ba(2)cuteo(6) single crystals
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9054222/
https://www.ncbi.nlm.nih.gov/pubmed/35520444
http://dx.doi.org/10.1039/d0ra02314k
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