Abstract
In this work we use the full potential linearized augmented plane wave (FPLAPW) method within the local spin density approximation. Our goal is to study the structural, electronic and magnetic properties of the ferromagnetic CdMnTe and ZnMnTe semiconductors alloys in its ordered chalcopyrite phases (50% of Mn). We have investigated the lattice parameters, bulk moduli, band structures, total and partial densities of states. The determined exchange constants N 0 α (conduction band) and N 0 β (valence band) somewhat agree with a typical magneto-optical experiment. In these systems the s(p)-d exchange interaction between free electrons (holes) and localized magnetic moments plays an important role for their characteristic properties. Our results show that the localization of the Mn spin-majority states are positioned near the top of the valence band and strongly hybridized with it. Furthermore, calculations predict that the p–d hybridization reduces the local magnetic moment of Mn from its free space of 5– 4.32 μ B for Cd 0.5 Mn 0.5 Te and 4.23 μ B for Zn 0.5 Mn 0.5 Te .
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