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Lattice dielectric properties of rutile TiO2: First-principles anharmonic self-consistent phonon study
https://repo.qst.go.jp/records/2000270
https://repo.qst.go.jp/records/20002709b9985b2-15ab-4737-bc5c-fa9d17305f17
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||
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| 公開日 | 2023-08-07 | |||||||
| タイトル | ||||||||
| タイトル | Lattice dielectric properties of rutile TiO2: First-principles anharmonic self-consistent phonon study | |||||||
| 言語 | en | |||||||
| 言語 | ||||||||
| 言語 | eng | |||||||
| 資源タイプ | ||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||
| 資源タイプ | journal article | |||||||
| 著者 |
Akashi Ryosuke
× Akashi Ryosuke
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | We calculate the lattice dielectric function of strongly anharmonic rutile TiO2 from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the Γ point phonons is essential for determining optical properties, we employ the modified self-consistent approach, including third-order anharmonicity as well as fourth-order anharmonicity. The resulting optical phonon frequencies and linewidths at the Γ point much better agree with experimental measurements than those from a perturbative approach. We show that the four-phonon scattering process contributes as much as the third-order anharmonic term to phonon linewidths. Furthermore, incorporating the frequency dependence of phonon linewidth reveals that experimentally known but unidentified peaks of the dielectric function are due to two-phonon process. This work emphasizes the importance of a self-consistent approach in predicting the optical properties of highly anharmonic materials. | |||||||
| 書誌情報 |
Physical Review B 巻 107, p. 094305, 発行日 2023-03 |
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| 出版者 | ||||||||
| 出版者 | American Physical Society | |||||||
| ISSN | ||||||||
| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 2469-9950 | |||||||
| DOI | ||||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | 10.1103/PhysRevB.107.094305 | |||||||
