potentials for copper
Moderators: Global Moderator, Moderator
-
priyagoud
- Newbie
- Posts: 1
- Joined: Mon Dec 03, 2012 8:19 am
potentials for copper
I have a doubt in potentials of copper, from vasp the copper potentials is defined for 11 electrons as d10 p1,where as elctronic configuation is 3d10 4s1, why it is defined like that,and when Iam plotting PDOS for copper I could see all the 3 orbitals contribution i.e for s,p and d.
Last edited by priyagoud on Wed Jan 23, 2013 6:35 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
potentials for copper
The electronic configuration of an atom used to develop POTCAR is chosen i a way to reproduce properties of solids (periodic compounds). I guess you are observing s,p,d components in metallic copper?? Contributions from s,p,d (i.e. also from levels which are in atom not occupied) are because of hybridization in solids.
Last edited by admin on Wed Jan 23, 2013 4:45 pm, edited 1 time in total.