Pbca-Type In2O3: the high-pressure post-corundum phase at room temperature
High-pressure powder X-ray diffraction and Raman scattering measurements in cubic bixbyite-type indium oxide (c-In2O3) have been performed at room temperature. On increasing pressure c-In2O3 undergoes a transition to the Rh2O3-II structure but on decreasing pressure Rh2O3-II-type In2O3 undergoes a t...
| Autores: | , , , , , , , , , , , , , , |
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| Formato: | artículo |
| Fecha de publicación: | 2014 |
| País: | España |
| Recursos: | Universitat Politècnica de València (UPV) |
| Repositorio: | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| Idioma: | inglés |
| OAI Identifier: | oai:riunet.upv.es:10251/58451 |
| Acesso em linha: | https://riunet.upv.es/handle/10251/58451 |
| Access Level: | acceso abierto |
| Palavra-chave: | Initio molecular-dynamics Total-Energy calculations Wave basis-set Ambient-pressure Rhombohedral IN2O3 Crystal-structure Transition Oxide Diffraction Synchrotron FISICA APLICADA |
| Resumo: | High-pressure powder X-ray diffraction and Raman scattering measurements in cubic bixbyite-type indium oxide (c-In2O3) have been performed at room temperature. On increasing pressure c-In2O3 undergoes a transition to the Rh2O3-II structure but on decreasing pressure Rh2O3-II-type In2O3 undergoes a transition to a previously unknown phase with Pbca space group which is isostructural to Rh2O3-III. On further decrease of pressure, we observed a phase transition to the metastable corundum-type In2O3 near room conditions. Recompression of the metastable corundum-type In2O3 at room temperature leads to a transition to the Rh2O3-III phase, thus showing that the Rh2O3-III phase is the post-corundum phase at room temperature. Our results are supported by theoretical ab initio calculations. Furthermore, they show that the Rh2O3-III phase could be present in other sesquioxides, thus prompting to a revision of the pressure-temperature phase diagrams of sesquioxides |
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