Abstract
First-principles density functional calculations on the new class of diluted magnetic semiconductor
A
1
−
x
III
Mn
x
B
VI
In
1−
x
Mn
x
S for
x
= 0.25 and 0.5 are investigated to study the structural, electronic, and magnetic properties, employing the full-potential linearized augmented plane wave method. Electronic band structures and density of states revealed a half-metallic character of In
1−
x
Mn
x
S and show the stability of anti-ferromagnetic states as compared with ferromagnetic states. The calculated exchange constants
J
dd
are in good agreement with experimental and theoretical results on magnetic properties of single crystalline
A
1
−
x
III
Mn
x
B
VI
in the anti-ferromagnetic case. Our predicated calculations on the s,p-d exchange constants
N
0
α
and
N
0
β
show that they are lower than in
A
1
−
x
II
Mn
x
B
VI
DMS. The local environment is found tetrahedral as in the II–VI DMS and other (III,Mn) VI compounds. The total magnetic moment for In
1−
x
Mn
x
S for different concentrations is in accordance with the exact value 5
μ
B
and comes mainly from impurity Mn. The local magnetic moments of Mn ions are reduced from their free space charges values due to the p-d hybridization which produces small magnetic moments on the nonmagnetic In and S sites. The Curie temperature of In
1−
x
Mn
x
S is calculated within the mean field approximation and compared with other DMS systems.