Ebert - Psi-k

Ludwig
Maximilians-
Universität
München
Single site potential V n (⃗r)
single site potential: V n (⃗r) = f n (⃗r) V (⃗r)
theta or shape function f n (⃗r) for cell n
f n (⃗r) =
{
1 for ⃗r ∈ Ω n
0 for ⃗r /∈ Ω n
expansion into (real) spherical harmonics Y L (ˆr)
V n (⃗r) = ∑ L
V n L (r) Y L(ˆr)
f n (⃗r) = ∑ L
f n L (r) Y L(ˆr)
with cell centered coordinates ⃗r and L = (l, m)
muffin-tin approximation (assumed in the following)
V n (⃗r) =
{
V n (r) for r < r mt
0 else
KKR07 – p.20/100