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d band center

Posted: Sat Mar 05, 2011 1:36 am
by sharma
How can I calculate the d band center in vasp? Please give me the clear procedure because I am new to vasp....

I have spin polarized DOS for surface calculation.....

d band center

Posted: Sat Mar 05, 2011 9:51 am
by alex
d-band centre is concept of Jens Norskov and co-workers. I suggest you read some articles from that time.