DOS

Posted on : November 05, 2016 (Sat) 00:33:28

by Wang Busheng

Dear KKR Administrator,

The scf and dos-calculations of Pt0.7Fe0.3 have been done, and I get the DOS informations in dos output file.

The total DOS is the "total" density of states of the material, DOS of component 1, 2 are partial DOS for the Pt and Fe in my calculation, right ?

I plot total DOS together with DOS of Pt and Fe.
What make me confused is that, the DOS of Fe is much stronger even than the total DOS in some energy region.

1.The total DOS is the total density of states per Cell or per Atom? What about the DOS of component (Pt, Fe), per Cell or per Atom?
3. What makes DOS of component stronger than the total DOS ?

Any comments for this problem will be greatly appreciated.

[Re:01] DOS

Posted on : November 16, 2016 (Wed) 09:13:31

by Administrator

Dear Wang,

the total DOS is the DOS per unit cell. The partial DOS (or local DOS) is the DOS within a some region. As a default, it is within a muffin-tin sphere. If you use ASA (atomic sphere approximation), it would be within a volume filling atomic sphere. Thus, the local DOS has completely a different meaning from the total DOS. However, the average (weighted by the concentration, e.g. 0.7 and 0.3) of the local DOS will be approximately (normally less than) the total DOS.

KKR administrator