Zhendong Guo^1*, Francesco Ambrosio¹, Alfredo Pasquarello^1*

1 Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: zhendong.guo@epfl.ch, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:2019.0028/v1 [version v1]

Publication date: May 30, 2019

How to cite this record

Zhendong Guo, Francesco Ambrosio, Alfredo Pasquarello, Intrinsic defects in amorphous TiO2, Materials Cloud Archive 2019.0028/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0028/v1

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
O-O_xyz.zip MD5md5:611eba5300d196734657806984752e6b	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.
Bulk_model.zip MD5md5:fbe46cfe35fe3353e72c9a5a10b4c61c	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) .
README.txt MD5md5:59ec4699388e7c4328f43dd0c3b2d0fb	524 Bytes	Description of the file contents.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

peroxy linkage holes amorphous TiO2 bulk model