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:2019.0027/v1 [version v1]

Publication date: May 30, 2019

How to cite this record

Zhendong Guo, Francesco Ambrosio, Alfredo Pasquarello, Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, Materials Cloud Archive 2019.0027/v1 (2019), doi: 10.24435/materialscloud:2019.0027/v1.

Description

This entry provides the most stable defect configurations of hydrogen, carbon, and nitrogen impurities in alumina, which are identified through ab initio molecular dynamics in various charge states and structural relaxations with the PBE functional. The structural configurations related to carbon and nitrogen impurities are found to depend on the total charge set in the simulation cell.

Materials Cloud sections using this data

Files

File name	Size	Description
Ni_xyz.zip MD5md5:11800684a60a605f30cd7102e47ac099	8.8 KiB	The atomic structures of stable defect configurations associated to nitrogen impurities in alumina obtained under the condition of total charge in the simulation cell equal to +3, +1, -1, and -3.
Ci_xyz.zip MD5md5:a0f0a3727e1d3bba0dad0284475a3ed4	13.4 KiB	The atomic structures of stable defect configurations associated to carbon impurities in alumina obtained under the condition of total charge in the simulation cell equal to +4, +2, 0, -2, and -4.
Hi_xyz.zip MD5md5:bda235a6b09049a8e42809ccaeda13fa	11.7 KiB	The atomic structures of stable defect configurations associated to hydrogen impurities in alumina obtained under the condition of total charge in the simulation cell equal to +1, 0 and -1.
README.txt MD5md5:7b1b50414c950541fa9551ca18b5fa83	660 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

extrinsic defects Carbon total charge alumina hydrogen carbon nitrogen