High-pressure study of ScVO4 by Raman scattering and ab initio calculations
We report results of experimental and theoretical lattice-dynamics studies on scandium orthovanadate up to 35 GPa. Raman-active modes of the low-pressure zircon phase are measured up to 8.2 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected. Raman-active modes i...
| Authors: | ; ; ; ; ; ; ; |
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| Format: | Article |
| Publication date: | 2011 |
| Country: | España |
| Institution: | Universitat Politècnica de València (UPV) |
| Repository: | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| Language: | English |
| OAI Identifier: | oai:riunet.upv.es:10251/48137 |
| Online Access: | https://riunet.upv.es/handle/10251/48137 |
| Access Level: | Open access |
| Keyword: | X-Ray Diffraction Augmented-wave method Scheelite structure Phase-transition Crystals Oxygen Luminescence Spectroscopy Spectra Zircon FISICA APLICADA |
| _version_ | 1878734714411417600 |
|---|---|
| author | Panchal, V. |
| author2 | Errandonea, D. Rodriguez-Hernandez, P. López-Solano, J. Muñoz, A. Achary, S.N. Tyagi, A.K. Manjón, Francisco-Javier|||0000-0002-3926-1705 |
| author2_role | author author author author author author author |
| author_browse | Achary, S.N. Errandonea, D. López-Solano, J. Manjón, Francisco-Javier|||0000-0002-3926-1705 Muñoz, A. Panchal, V. Rodriguez-Hernandez, P. Tyagi, A.K. |
| author_facet | Panchal, V. Errandonea, D. Rodriguez-Hernandez, P. López-Solano, J. Muñoz, A. Achary, S.N. Tyagi, A.K. Manjón, Francisco-Javier|||0000-0002-3926-1705 |
| author_role | author |
| collection | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| description | We report results of experimental and theoretical lattice-dynamics studies on scandium orthovanadate up to 35 GPa. Raman-active modes of the low-pressure zircon phase are measured up to 8.2 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected. Raman-active modes in the scheelite structure are observed up to 16.5 GPa. Beyond 18.2 GPa we detected a gradual splitting of the Eg modes of the scheelite phase, indicating the onset of a second phase transition. Raman symmetries, frequencies, and pressure coefficients in the three phases of ScVO4 are discussed in the light of ab initio lattice-dynamics calculations that support the experimental results. The results on all the three phases of ScVO4 are compared with those previously reported for related orthovanadates. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_6e92e738f04f1c0fece0664c7fdfdcaa |
| institution | Universitat Politècnica de València (UPV) |
| instname_str | Universitat Politècnica de València (UPV) |
| language | eng |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:riunet.upv.es:10251/48137 |
| publishDate | 2011 |
| publishDateSort | 2011 |
| publisher | American Physical Society |
| publisherStr | American Physical Society |
| reponame_str | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| spelling | High-pressure study of ScVO4 by Raman scattering and ab initio calculations Panchal, V. Errandonea, D. Rodriguez-Hernandez, P. López-Solano, J. Muñoz, A. Achary, S.N. Tyagi, A.K. Manjón, Francisco-Javier|||0000-0002-3926-1705 X-Ray Diffraction Augmented-wave method Scheelite structure Phase-transition Crystals Oxygen Luminescence Spectroscopy Spectra Zircon FISICA APLICADA We report results of experimental and theoretical lattice-dynamics studies on scandium orthovanadate up to 35 GPa. Raman-active modes of the low-pressure zircon phase are measured up to 8.2 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected. Raman-active modes in the scheelite structure are observed up to 16.5 GPa. Beyond 18.2 GPa we detected a gradual splitting of the Eg modes of the scheelite phase, indicating the onset of a second phase transition. Raman symmetries, frequencies, and pressure coefficients in the three phases of ScVO4 are discussed in the light of ab initio lattice-dynamics calculations that support the experimental results. The results on all the three phases of ScVO4 are compared with those previously reported for related orthovanadates. We acknowledge the financial support of the Spanish MCYT under Grants No. MAT2007-65990-C03-01/03, No. MAT2010-21270-C04-01/03/04, and No. CSD2007-00045, and the computation time provided by the Red Espanola de Supercomputacion and the supercomputer Atlante. F.J.M. acknowledges also financial support from "Vicerrectorado de Innovacion y Desarrollo de la UPV" (No. PAID-05-2009 through Project No. UPV2010-0096). Some of the authors are members of the MALTA Consolider Team. American Physical Society https://riunet.upv.es/handle/10251/48137 |
| spellingShingle | High-pressure study of ScVO4 by Raman scattering and ab initio calculations Panchal, V. X-Ray Diffraction Augmented-wave method Scheelite structure Phase-transition Crystals Oxygen Luminescence Spectroscopy Spectra Zircon FISICA APLICADA |
| title | High-pressure study of ScVO4 by Raman scattering and ab initio calculations |
| title_full | High-pressure study of ScVO4 by Raman scattering and ab initio calculations |
| title_fullStr | High-pressure study of ScVO4 by Raman scattering and ab initio calculations |
| title_full_unstemmed | High-pressure study of ScVO4 by Raman scattering and ab initio calculations |
| title_short | High-pressure study of ScVO4 by Raman scattering and ab initio calculations |
| title_sort | High-pressure study of ScVO4 by Raman scattering and ab initio calculations |
| topic | X-Ray Diffraction Augmented-wave method Scheelite structure Phase-transition Crystals Oxygen Luminescence Spectroscopy Spectra Zircon FISICA APLICADA |
| topic_facet | X-Ray Diffraction Augmented-wave method Scheelite structure Phase-transition Crystals Oxygen Luminescence Spectroscopy Spectra Zircon FISICA APLICADA |
| url | https://riunet.upv.es/handle/10251/48137 |