Ebert - Psi-k
Ebert - Psi-k
Ebert - Psi-k
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Ludwig<br />
Maximilians-<br />
Universität<br />
München<br />
Single site density of states n ss (E)<br />
Density of states DOS<br />
n ss (E) = − 1 π I ∫<br />
d 3 r G ss (⃗r, ⃗r ′ , E)<br />
= − 1 ∑<br />
I<br />
5<br />
π<br />
L<br />
⎡<br />
4<br />
∫<br />
⎣t L (E) d 3 r Z × L (⃗r, E)Z 3<br />
L(⃗r, E)<br />
Ω n 2<br />
⎤<br />
∫<br />
− d 3 r J × 1<br />
L (⃗r, E)Z L(⃗r, E) ⎦<br />
0<br />
Ω n<br />
for real energies<br />
= − 1 ∑<br />
∫<br />
I t l (E) d 3 rZ × L<br />
π<br />
(⃗r, E)Z L(⃗r, E)<br />
L<br />
Ω n<br />
= n ss<br />
l<br />
(E)<br />
l-resolved single site<br />
DOS n ss<br />
l<br />
(E)<br />
n Au<br />
(E) (sts./eV)<br />
6<br />
-10 -8 -6 -4 -2 0<br />
energy (eV)<br />
scalar-relativistic results for Au<br />
tot<br />
s<br />
p<br />
d<br />
KKR07 – p.32/100
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