Intrinsic defects in amorphous TiO2
- Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
DOI10.24435/materialscloud:2019.0028/v1 (version v1, submitted on 30 May 2019)
How to cite this entry
Zhendong Guo, Francesco Ambrosio, Alfredo Pasquarello, Intrinsic defects in amorphous TiO2, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0028/v1.
This entry provides the atomic structures of three bulk amorphous TiO2 models generated through the melt-and-quench method with different cooling rates and of ten O-O peroxy linkages obtained by adding two holes to the bulk model constructed with the lowest cooling rate.
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|43.1 KiB||10 different peroxy configurations formed upon the addition of two holes to the bulk amorphous TiO2 model constructed with the lowest cooling rate.|
|16.0 KiB||The atomic structures of bulk amorphous TiO2 models achieved through the melt-and-quench technique using different cooling rates: (i) 75 K/ps (Model 1), (ii) 300 K/ps (Model 2), and (iii) 600 K/ps (Model 3). The radial distribution functions calculated for these three models differ negligibly (see original paper) .|
|524 Bytes||Description of the file contents.|
30 May 2019 [This version]