Mn and Fe Impurities in MgB_{2}
Abstract
Based on first principles calculations, we show that
Mn
impurities are magnetic in
Mg
B
2
due to exchange-splitting of
d
3
z
2
−1
band and they substantially modify
B
p
σ
and
p
π
bands through hybridization. Thus,
Mn
impurities could act as strong magnetic scattering centers leading to pair-breaking effects in
Mg
B
2
. In contrast, we find
Fe
impurities in
Mg
B
2
to be nearly non-magnetic.