Publication date: May 30, 2019
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.
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File name | Size | Description |
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Ni_xyz.zip
MD5md5:11800684a60a605f30cd7102e47ac099
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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
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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
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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
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660 Bytes | Description of the file contents. |
2019.0027/v1 (version v1) [This version] | May 30, 2019 | DOI10.24435/materialscloud:2019.0027/v1 |