Search

The electronic structure and magnetic properties of Mn doped zinc blende cadmium sulfide Cd1-xMnxS (x = 6.25 %) have been studied using spin-polarized density functional theory within the framework of Generalized Gradient Approximation (GGA), its further corrections including Hubbard U interactions (GGA + U) and a model for exchange and correlation potential Tran Blaha modified Becke-Johnson (TB-mBJ). Ferromagnetic interactions have been observed between Mn atoms via S atom due to strong p-d hybridization. The magnetic moments on Mn and its neighboring atoms have also been studied in detail using different charge analysis techniques. It has been observed that p-d hybridization reduced the value of local magnetic moment of Mn in comparison to its free space charge value and produced small local magnetic moments on the nonmagnetic S and Cd host sites. The magnetocrystalline anisotropy in [1 0 0] and [1 1 1] directions as well as exchange splitting parameters Noα and Noβ have been analyzed to confirm that ferromagnetism exists. We conclude that the ferromagnetic phase in Mn-doped CdS is not stable in “near” configuration but it is stable for “far” configuration. Mn doped CdS is a p-type semiconductor and the d-states at the top of the valence band edge give a very useful material for photoluminescence and magneto-optical devices.

The article presents, using Bi doped ZnO, an example of a heavy ion doped oxide semiconductor, highlighting a novel p-symmetry interaction of the electronic states to stabilize ferromagnetism. The study includes both ab initio theory and experiments, which yield clear evidence for above room temperature ferromagnetism. ZnBixO1−x thin films are grown using the pulsed laser deposition technique. The room temperature ferromagnetism finds its origin in the holes introduced by the Bi doping and the p-p coupling between Bi and the host atoms. A sizeable magnetic moment is measured by means of x-ray magnetic circular dichroism at the O K-edge, probing directly the spin polarization of the O(2p) states. This result is in agreement with the theoretical predictions and inductive magnetometry measurements. Ab initio calculations of the electronic and magnetic structure of ZnBixO1−x at various doping levels allow to trace the origin of the ferromagnetic character of this material. It appears, that the spin-orbit energy of the heavy ion Bi stabilizes the ferromagnetic phase. Thus, ZnBixO1−x doped with a heavy non-ferromagnetic element, such as Bi, is a credible example of a candidate material for a new class of compounds for spintronics applications, based on the spin polarization of the p states.