[Pw_forum] DOS calculation with an Extra electron on a given atom
rana_nand at yahoo.com
Wed Aug 4 18:39:40 CEST 2010
I have been doing DFT calculations on a GaAssupercell with a substitutional Mn.I
would like to find the acceptor(and Doner) energy of Mn atom however, I could
not figure out how to do the DOS and PDOS calculations with an extra electron on
(or an electron removed from) the Mn atom. Plz some one guide me for this.
Thanking you all
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