[Wien] Can I get some example for crystal defect?

=?euc-kr?B?vue5zsij?= 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.



More information about the Wien mailing list