Feature/SOF-7525 Add O-interstitial in SnO Tutorial #313
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| # O-interstitial Defect in SnO |
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Oxygen interstitial Defect(s) in SnO.
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| ```python | ||
| # Supercell parameters | ||
| SUPERCELL_MATRIX = [[1, 0, 0], [0, 1, 0], [0, 0, 1]] |
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We should have a supercell, otherwise, the defect density turns out to be unreasonably high. Even the original figure has at least 2 cells, one without the defect. We could get the interstitial coordinate (in angstroms) from the unit cell, then create a larger supercell (to account for a specific defect density) and then place the interstitial to the coordinate obtained in the first step
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Yes, they have what must be 2x2x2 to remove the Sn, although it looks more like 1.5x1.5x2 on the picture...
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| ## Introduction | ||
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| This tutorial demonstrates how to create an oxygen interstitial defect in tin monoxide (SnO), following the methodology described in the literature. |
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We should mention that voronoi site is used as a placement method and maybe add a link to the implementation and/or more information
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