Prediction of new thermodynamically stable aluminum oxides
- Author(s)
- Yue Liu, Artem R. Oganov, Shengnan Wang, Qiang Zhu, Xiao Dong, Georg Kresse
- Abstract
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with the formation of free Al and a mysterious transparent phase. Inspired by these observations, we have explored the possibility of the formation of new chemical compounds in the system Al-O. Using the variable-composition structure prediction algorithm USPEX, in addition to the well-known Al2O3, we have found two extraordinary compounds Al4O7 and AlO2 to be thermodynamically stable in the pressure ranges 330-443 GPa and above 332 GPa, respectively. Both of these compounds at the same time contain oxide O2- and peroxide O-2(2-) ions, and both are insulating. Peroxo-groups are responsible for gap states, which significantly reduce the electronic band gap of both Al4O7 and AlO2.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Moscow Institute of Physics and Technology, Nankai University, State University of New York, Stony Brook, Northwestern Polytechnical University
- Journal
- Scientific Reports
- Volume
- 5
- No. of pages
- 6
- ISSN
- 2045-2322
- DOI
- https://doi.org/10.1038/srep09518
- Publication date
- 04-2015
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/2ff3e9c9-ec9e-4d36-ac00-5cd5441b5f35