Pbca-Type In2O3: The High-Pressure Post-Corundum phase at Room Temperature

被引:30
作者
Garcia-Domene, B. [1 ]
Sans, J. A. [2 ]
Gomis, O. [3 ]
Manjon, F. J. [2 ]
Ortiz, H. M. [2 ]
Errandonea, D. [1 ]
Santamaria-Perez, D. [1 ]
Martinez-Garcia, D. [1 ]
Vilaplana, R. [3 ]
Pereira, A. L. J. [2 ]
Morales-Garcia, A. [4 ]
Rodriguez-Hernandez, P. [5 ]
Munoz, A. [5 ]
Popescu, C. [6 ]
Segura, A. [1 ]
机构
[1] Univ Valencia, MALTA Consolider Team, ICMUV Dept Fis Aplicada, E-46100 Burjassot, Spain
[2] Univ Politecn Valencia, MALTA Consolider Team, Inst Diseno Fabricac & Prod Automatizada, Valencia 46022, Spain
[3] Univ Politecn Valencia, MALTA Consolider Team, Ctr Tecnol Fis, Valencia 46022, Spain
[4] Univ Complutense Madrid, MALTA Consolider Team, Dept Quim Fis 1, E-28040 Madrid, Spain
[5] Univ La Laguna, MALTA Consolider Team, Dept Fis, Tenerife 38205, Spain
[6] ALBA CELLS, Barcelona 08290, Spain
关键词
INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; RHOMBOHEDRAL IN2O3; CRYSTAL-STRUCTURE; TRANSITION; DIFFRACTION; OXIDE;
D O I
10.1021/jp5061599
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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
引用
收藏
页码:20545 / 20552
页数:8
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