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Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4)
The crystal structure of YAl(3)(BO(3))(4) is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio calculations within densi...
| Autores principales: | , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7040588/ https://www.ncbi.nlm.nih.gov/pubmed/31979242 http://dx.doi.org/10.3390/ma13030545 |
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| author | Oreshonkov, Aleksandr S. Roginskii, Evgenii M. Shestakov, Nikolai P. Gudim, Irina A. Temerov, Vladislav L. Nemtsev, Ivan V. Molokeev, Maxim S. Adichtchev, Sergey V. Pugachev, Alexey M. Denisenko, Yuriy G. |
| author_facet | Oreshonkov, Aleksandr S. Roginskii, Evgenii M. Shestakov, Nikolai P. Gudim, Irina A. Temerov, Vladislav L. Nemtsev, Ivan V. Molokeev, Maxim S. Adichtchev, Sergey V. Pugachev, Alexey M. Denisenko, Yuriy G. |
| author_sort | Oreshonkov, Aleksandr S. |
| collection | PubMed |
| description | The crystal structure of YAl(3)(BO(3))(4) is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio calculations within density functional theory. The phonon band gap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl(3)(BO(3))(4). The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl(3)(BO(3))(4) is an indirect band gap dielectric material. |
| format | Online Article Text |
| id | pubmed-7040588 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2020 |
| publisher | MDPI |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-70405882020-03-09 Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4) Oreshonkov, Aleksandr S. Roginskii, Evgenii M. Shestakov, Nikolai P. Gudim, Irina A. Temerov, Vladislav L. Nemtsev, Ivan V. Molokeev, Maxim S. Adichtchev, Sergey V. Pugachev, Alexey M. Denisenko, Yuriy G. Materials (Basel) Article The crystal structure of YAl(3)(BO(3))(4) is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio calculations within density functional theory. The phonon band gap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl(3)(BO(3))(4). The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl(3)(BO(3))(4) is an indirect band gap dielectric material. MDPI 2020-01-23 /pmc/articles/PMC7040588/ /pubmed/31979242 http://dx.doi.org/10.3390/ma13030545 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
| spellingShingle | Article Oreshonkov, Aleksandr S. Roginskii, Evgenii M. Shestakov, Nikolai P. Gudim, Irina A. Temerov, Vladislav L. Nemtsev, Ivan V. Molokeev, Maxim S. Adichtchev, Sergey V. Pugachev, Alexey M. Denisenko, Yuriy G. Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4) |
| title | Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4) |
| title_full | Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4) |
| title_fullStr | Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4) |
| title_full_unstemmed | Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4) |
| title_short | Structural, Electronic and Vibrational Properties of YAl(3)(BO(3))(4) |
| title_sort | structural, electronic and vibrational properties of yal(3)(bo(3))(4) |
| topic | Article |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7040588/ https://www.ncbi.nlm.nih.gov/pubmed/31979242 http://dx.doi.org/10.3390/ma13030545 |
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