materialscloud:2019.0028/v1

Intrinsic defects in amorphous TiO2

Zhendong Guo1*, Francesco Ambrosio1, Alfredo Pasquarello1*

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), doi: 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

No Explore or Discover sections associated with this archive record.

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.

External references

Journal reference
Z. Guo, F. Ambrosio, A. Pasquarello, Journal of Materials Chemistry A 6, 11804 (2018) doi:10.1039/c8ta02179a

Keywords

peroxy linkage holes amorphous TiO2 bulk model

Version history:

2019.0028/v1 (version v1) [This version] May 30, 2019 DOI10.24435/materialscloud:2019.0028/v1