Intrinsic defects in amorphous TiO2

Authors: 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, 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.

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.

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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

30 May 2019 [This version]