The simulated vibrational spectra of HfO2 polymorphs
文献类型：期刊论文
| 作者 | Zhou, B.1; Shi, H.1; Zhang, X. D.1; Su, Q.2; Jiang, Z. Y.1 |
| 刊名 | JOURNAL OF PHYSICS D-APPLIED PHYSICS
 |
| 出版日期 | 2014-03-19 |
| 卷号 | 47 |
| 关键词 | Hafnia First-principles Calculation Raman Spectrum Infrared Spectrum |
| ISSN号 | 0022-3727 |
| DOI | 10.1088/0022-3727/47/11/115502 |
| 文献子类 | Article |
| 英文摘要 | The Raman and infrared (IR) spectra of HfO2 polymorphs are simulated within the framework of density functional perturbation theory. The joint lattice-dynamical model treatment of the monoclinic, orthorhombic-I, orthorhombic-II and tetragonal-polymorphs of HfO2 is conducted with an emphasis on the evolution of their vibrational spectra. Our method is based upon the local density approximation with Hartwigsen-Goedecker-Hutter-type pseudopotentials and it gives a precise description of the phonon energies in these polymorphs with small deviations relative to the available experimental data. The simulated Raman spectra of the orthorhombic-I and II HfO2 are consistent with the data from high-pressure experiments, which indicates that these samples are well crystallized and randomly oriented. Rigid assignments of all the Raman peaks of these four polymorphs are obtained. Further, the simulated IR spectra of these four polymorphs are firstly presented, and the characteristics of these spectra are obtained, which provide potential ways to identify these phases in production environments. |
| WOS关键词 | RAMAN-SPECTROSCOPY ; PHASE-TRANSITION ; HIGH-TEMPERATURE ; VOLUME CHANGES ; HIGH-PRESSURE ; 50 GPA ; HAFNIA ; DIFFRACTION ; ZIRCONIA ; ZRO2 |
| 资助项目 | National Science Foundation of China[11104219] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000332761800015 |
| 出版者 | IOP PUBLISHING LTD |
| 源URL | [http://119.78.100.186/handle/113462/49651]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhou, B. |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, B.,Shi, H.,Zhang, X. D.,et al. The simulated vibrational spectra of HfO2 polymorphs[J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS,2014,47. |
| APA | Zhou, B.,Shi, H.,Zhang, X. D.,Su, Q.,&Jiang, Z. Y..(2014).The simulated vibrational spectra of HfO2 polymorphs.JOURNAL OF PHYSICS D-APPLIED PHYSICS,47. |
| MLA | Zhou, B.,et al."The simulated vibrational spectra of HfO2 polymorphs".JOURNAL OF PHYSICS D-APPLIED PHYSICS 47(2014). |
入库方式： OAI收割
来源：近代物理研究所
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