Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

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:2019.0027/v1 (version v1, submitted on 30 May 2019)

How to cite this entry

Zhendong Guo, Francesco Ambrosio, Alfredo Pasquarello, Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, Materials Cloud Archive (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

No Explore or Discover sections associated with this archive entry.

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.

External references

Journal reference
Z. Guo, F. Ambrosio, A. Pasquarello, Physical Review Applied 11, 024040 (2019) doi:10.1103/PhysRevApplied.11.024040

Keywords

extrinsic defects Carbon total charge alumina hydrogen carbon nitrogen

Version history

30 May 2019 [This version]