Published July 4, 2024
| Version v1
Dataset
Open
LiNbO3 structure files
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1.
Norwegian University of Science and Technology
Description
The conventional unit cell of LiNbO3 relaxed using DFT with the PBEsol and HSE06 functional and a X- and a Y-type domain wall cell relaxed using the PBEsol functional.
Zipped folders contain relaxed structure files for defects in bulk, defect at Y-type domain walls, nudged elastic band (NEB) calculations of defects in bulk and NEB calculations of domain walls in the pressence of defects.
Files
defects_at_DW.zip
Files
(2.4 MB)
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md5:768e7f6204f20960452529f3d013c4d1
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md5:0c7482e31584cccdf3bbea2eb5761a8e
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1.3 kB | Download |
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md5:28d27be573e1c225811c53131f8d33e5
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md5:cad6aa8deddb940ee12ca3107fbf0a51
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md5:7cad3f4883bc9e61629d7255f98a181d
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94.6 kB | Preview Download |
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md5:9961f9b0ef50a19e82ef0897f158f493
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1.7 MB | Preview Download |