[Wien] Can I get some example for crystal defect?
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yangmino at samsung.com
Mon Jan 9 13:16:29 CET 2006
Dear All
I plan to make a defective crystal model.
For example, in TaN crystal I want to put substitutial or institutial Oxygen atom and to calculate its DOS.
I think that a supercell should be made, next the stable Oxygen position should be found and then its DOS could be calculated. But I'm not sure this method is wright.
If you have a proper example, could I share it?
my best
mino korea.
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