Kondo behavior of anisotropic single atomic spins on a Cu$_2 $N molecular layer

M.A. BARRAL, P. ROURA-BAS, A.M. LLOIS, A.A. ALIGIA

PHYSICAL REVIEW B

AMER PHYSICAL SOC

Año: 2010

1098-0121

Fitting extit{ ab initio} total energies, obtained within the generalized gradient approximation (GGA) with spin-orbit coupling and a correction that includes Coulomb repulsion, we calculate the anisotropy parameters $D$ and $E$ of an effective spin model that describes $3d$ magnetic impurities separated from the Cu(100) surface by a monolayer of Cu$_2 $N. Assuming a general exchange interaction between conduction and $3d$ electrons we construct an effective Kondo model which depends on $D$ and $E$. We discuss the specific cases for Mn, Fe and Co impurities.