AVS 49th International Symposium
    Magnetic Interfaces and Nanostructures Tuesday Sessions
       Session MI+EL+SC-TuM

Invited Paper MI+EL+SC-TuM1
ab initio Magnetic Exchange Interactions in DMS and TiO@sub 2@

Tuesday, November 5, 2002, 8:20 am, Room C-205

Session: Ferromagnetic Semiconductors
Presenter: M. van Schilfgaarde, Arizona State University
Correspondent: Click to Email

The electronic structure of TM-doped TiO2 is studied within the ab initio local spin-density approximation and compared to more traditional TM-doped III-V DMS semiconductors. The conduction band of TiO2 consists mainly of Ti d character. Substituting a 3d TM for Ti, localized levels split off the conduction band; they are spin-split by an on-site exchange interaction and are responsible for the magnetism. The deepest level is of t2 symmetry and sweeps deeper in the gap in the series TM=V,Cr,Mn,Fe,Co. In the dilute alloy, the impurity level broadens into a narrow band. Thus the conductivity is expected to occur through a hopping mechanism, increasing with decreasing temperature as is observed in Co:TiO2. The character of this level is compared to TM d levels in the III-V DMS alloys (Cr,Mn,Fe):(Al,Ga,In)(N,P,As). Using a linear-response technique, the LSDA is mapped analytically onto a magnetic hamiltonian, which was used to investigate exchange interactions in random TM:TiO2 and (Cr,Mn):(Al,Ga,In)(N,P,As) alloys. Several novel phenomena will be described in the DMS case; for example Tc is predicted to increase monotonically with concentration for Cr:III-V, while for Mn:III-V Tc reaches a maximum at about 10% Mn concentration. The exchange interactions are found to have elements in common with both the carrier-mediated model and the double exchange/superexchange model, but also show important differences. For (V,Cr,Mn,Fe,Co):TiO2, the filling, magnetic moment and exchange interactions change systematically and are well described by a double exchange/superexchange model. However, for Tc to reach the observed RT in Co:TiO2, a source of holes is needed.