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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.


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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File name Size Description
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.


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External references

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


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