1 research outputs found
First principles study of the origin and nature of ferromagnetism in (Ga,Mn)As
The properties of diluted GaMnAs are calculated for a wide range
of Mn concentrations within the local spin density approximation of density
functional theory. M\"ulliken population analyses and orbital-resolved
densities of states show that the configuration of Mn in GaAs is compatible
with either 3d or 3d, however the occupation is not integer due to the
large - hybridization between the Mn states and the valence band of
GaAs. The spin splitting of the conduction band of GaAs has a mean field-like
linear variation with the Mn concentration and indicates ferromagnetic coupling
with the Mn ions. In contrast the valence band is antiferromagnetically coupled
with the Mn impurities and the spin splitting is not linearly dependent on the
Mn concentration. This suggests that the mean field approximation breaks down
in the case of Mn-doped GaAs and corrections due to multiple scattering must be
considered. We calculate these corrections within a simple free electron model
and find good agreement with our {\it ab initio} results if a large exchange
constant (eV) is assumed.Comment: 15 pages, 14 figure