Electronic structures of doped anatase TiO2\rm TiO_{2}: Ti1−xMxO2\rm Ti_{1-x}M_{x}O_{2} (M=Co, Mn, Fe, Ni)

We have investigated electronic structures of a room temperature diluted magnetic semiconductor : Co-doped anatase $\rm TiO_{2}$. We have obtained the half-metallic ground state in the local-spin-density approximation(LSDA) but the insulating ground state in the LSDA+$U$+SO incorporating the spin-orbit interaction. In the stoichiometric case, the low spin state of Co is realized with the substantially large orbital moment. However, in the presence of oxygen vacancies near Co, the spin state of Co becomes intermediate. The ferromagnetisms in the metallic and insulating phases are accounted for by the double-exchange-like and the superexchange mechanism, respectively. Further, the magnetic ground states are obtained for Mn and Fe doped $\rm TiO_{2}$, while the paramagnetic ground state for Ni-doped $\rm TiO_{2}$.Comment: 5 pages, 4 figure

Coordination and chemical effects on the structural, electronic and magnetic properties in Mn pnictides

Simple structures of MnX binary compounds, namely hexagonal NiAs and zincblende, are studied as a function of the anion (X = Sb, As, P) by means of the all-electron FLAPW method within local spin density and generalized gradient approximations. An accurate analysis of the structural, electronic and magnetic properties reveals that the cubic structure greatly favours the magnetic alignment in these compounds leading to high magnetic moments and nearly half-metallic behaviour for MnSb and MnAs. The effect of the anion chemical species is related to both its size and the possible hybridization with the Mn $d$ states; both contributions are seen to hinder the magnitude of the magnetic moment for small and light anions. Our results are in very good agreement with experiment - where available - and show that the generalized gradient approximation is essential to correctly recover both the equilibrium volume and magnetic moment.Comment: 18 pages and 4 figures, Latex-file, submitted to Phys.Rev.

Electronic structure and magnetism of Mn doped GaN

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high Curie temperature compared to that of Mn doped GaAs systems. To understand the electronic and magnetic properties, we have studied Mn doped GaN system in detail by a first principles plane wave method. We show here the effect of varying Mn concentration on the electronic and magnetic properties. For dilute Mn concentration, $d$ states of Mn form an impurity band completely separated from the valence band states of the host GaN. This is in contrast to the Mn doped GaAs system where Mn $d$ states in the gap lie very close to the valence band edge and hybridizes strongly with the delocalized valence band states. To study the effects of electron correlation, LSDA+U calculations have been performed. Calculated exchange interaction in (Mn,Ga)N is short ranged in contrary to that in (Mn,Ga)As where the strength of the ferromagnetic coupling between Mn spins is not decreased substantially for large Mn-Mn separation. Also, the exchange interactions are anisotropic in different crystallographic directions due to the presence or absence of connectivity between Mn atoms through As bonds.Comment: 6 figures, submitted to Phys. Rev.

Magnetic Interactions and Transport in (Ga,Cr)As

The magnetic, transport, and structural properties of (Ga,Cr)As are reported. Zincblende Ga$_{1-x}$Cr$_{x}$As was grown by low-temperature molecular beam epitaxy (MBE). At low concentrations, x$\sim$0.1, the materials exhibit unusual magnetic properties associated with the random magnetism of the alloy. At low temperatures the magnetization M(B) increases rapidly with increasing field due to the alignment of ferromagnetic units (polarons or clusters) having large dipole moments of order 10-10$^2$$\mu_B$. A standard model of superparamagnetism is inadequate for describing both the field and temperature dependence of the magnetization M(B,T). In order to explain M(B) at low temperatures we employ a distributed magnetic moment (DMM) model in which polarons or clusters of ions have a distribution of moments. It is also found that the magnetic susceptibility increases for decreasing temperature but saturates below T=4 K. The inverse susceptibility follows a linear-T Curie-Weiss law and extrapolates to a magnetic transition temperature $\theta$=10 K. In magnetotransport measurements, a room temperature resistivity of $\rho$=0.1 $\Omega$cm and a hole concentration of $\sim10^{20}$ cm$^{-3}$ are found, indicating that Cr can also act as a acceptor similar to Mn. The resistivity increases rapidly for decreasing temperature below room temperature, and becomes strongly insulating at low temperatures. The conductivity follows exp[-(T$_1$/T)$^{1/2}$] over a large range of conductivity, possible evidence of tunneling between polarons or clusters.Comment: To appear in PRB 15 Mar 200

Theory of spin-polarized bipolar transport in magnetic p-n junctions

The interplay between spin and charge transport in electrically and magnetically inhomogeneous semiconductor systems is investigated theoretically. In particular, the theory of spin-polarized bipolar transport in magnetic p-n junctions is formulated, generalizing the classic Shockley model. The theory assumes that in the depletion layer the nonequilibrium chemical potentials of spin up and spin down carriers are constant and carrier recombination and spin relaxation are inhibited. Under the general conditions of an applied bias and externally injected (source) spin, the model formulates analytically carrier and spin transport in magnetic p-n junctions at low bias. The evaluation of the carrier and spin densities at the depletion layer establishes the necessary boundary conditions for solving the diffusive transport equations in the bulk regions separately, thus greatly simplifying the problem. The carrier and spin density and current profiles in the bulk regions are calculated and the I-V characteristics of the junction are obtained. It is demonstrated that spin injection through the depletion layer of a magnetic p-n junction is not possible unless nonequilibrium spin accumulates in the bulk regions--either by external spin injection or by the application of a large bias. Implications of the theory for majority spin injection across the depletion layer, minority spin pumping and spin amplification, giant magnetoresistance, spin-voltaic effect, biasing electrode spin injection, and magnetic drift in the bulk regions are discussed in details, and illustrated using the example of a GaAs based magnetic p-n junction.Comment: 36 pages, 11 figures, 2 table