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Here we show that ordinary band-structure codes can be used to understand the mechanisms of coherent spin-injection at interfaces between ferromagnets and semiconductors. This approach allows the screening of different material combinations for properties useful for obtaining high tunneling magnetoresistance (TMR). We used the Vienna Ab-initio Simulation Code (VASP) to calculate the wave-function character of each band in periodic epitaxial Fe(100)|GaAs(100) and Fe(100)|ZnSe(100) structures. It is shown that Fe wave functions of different symmetry near Fermi energy decay differently in the GaAs and ZnSe. [ABSTRACT FROM AUTHOR]

A number of L21 phase alloys (composition X2YZ) are half-metallic. Although this structure is typically described in terms of a fcc Bravais lattice with a four atom basis, it can be viewed more simply as a variant of bcc or B2 in which planes of X2 alternate with planes of YZ along the 001 direction. Using ab initio electronic structure calculations, we have investigated planar insertions along 001 into the L21 structure. For most scenarios, insertion of single or double atomic layers of Cr into Co2MnGe or Co2MnSi did not destroy the half-metallic property. One insertion of a Cr layer into Co2MnGe was observed to increase the gap. In fact, we observed that for a large number of insertions using various transition metals or combinations of transition metals and nontransition metals, the band gap in the minority channel at the Fermi energy remains. An ad hoc rule that seems to partially capture the tendency to form half-metals can be formulated as: “001 planar insertions that can plausibly yield eight down spin electrons on the X2 layer and four down spin electrons on the YZ layer yield half-metals.” [ABSTRACT FROM AUTHOR]

Theoretical studies of spin dependent transport in Fe/Cr/MgO/Fe tunnel junctions with noncollinear alignment of magnetizations of metallic layers comprising these magnetic tunnel junctions are presented. Calculations are performed with use of nonequilibrium Green function technique in the framework of the Keldysh formalism. Electronic band structure of ferromagnetic electrodes is modeled within a two-band model with majority and minority states being s-like and d-like electrons, respectively. Furthermore, interfacial s-d hybridization is taken into account and calculated using perturbation corrections for the wave and Green functions. It is shown that in the presence of Cr layer at the Fe/MgO interface, the contribution from s-d hybridization to the total current is much stronger in the antiparallel magnetizations configuration compared to the parallel one leading to decrease in tunnel magnetoresistance values in agreement with earlier reports. [ABSTRACT FROM AUTHOR]

Recent experiments indicate that films of V1-xCrxO2 may be obtained which retain the tetragonal rutile phase to low temperature. In order to better understand this system we have calculated its electronic structure using density functional theory in the generalized gradient approximation and density functional theory with empirical on-site Coulomb correlations (LDA+U). Within these approximations we find that the ground state of rutile phase V1-xCrxO2 is quite simple. Both V and Cr are in the +4 state, implying that the V and Cr ions have moments of 1μB and 2μB, respectively. Similar to CrO2, V1-xCrxO2 is predicted to be ferromagnetic and half-metallic. Our results appear to be consistent with the experimental observations that VO2 is paramagnetic and metallic for temperatures above 340 K where it is stable. It is not clear, however, that these results are completely consistent with recent experimental observations of ferromagnetism at low temperature in V1-xCrxO2 for x=0.1 and x=0.2. [ABSTRACT FROM AUTHOR]

We present tight-binding calculations of the spin torque in noncollinear magnetic tunnel junctions based on the nonequilibrium Green functions approach. We have calculated the spin torque via the effective local magnetic moment approach and the divergence of the spin current. We show that both methods are equivalent, i.e., the absorption of the spin current at the interface is equivalent to the exchange interaction between the electron spins and the local magnetization. The transverse components of the spin torque parallel and perpendicular to the interface oscillate with different phase and decay in the ferromagnetic layer (FM) as a function of the distance from the interface. The period of oscillations is inversely proportional to the difference between the Fermi momentum of the majority and minority electrons. The phase difference between the two transverse components of the spin torque is due to the precession of the electron spins around the exchange field in the FM layer. In the absence of applied bias and for a relatively thin barrier, the component of the spin torque perpendicular to the interface is nonzero due to the exchange coupling between the FM layers across the barrier. [ABSTRACT FROM AUTHOR]

Room temperature transport properties are reported in polycrystalline SrTiO3-based magnetic tunnel junctions deposited by ion beam sputtering. The junctions comprise CoFeB electrodes and the SrTiO3 barrier with thickness varied between 0.9 and 1.9 nm. Resistance area product values between 3 Ω.μm2 and 22 kΩ.μm2 have been measured with a tunnel magnetoresistance ratio ranging from 3.1 to 13% at room temperature. At low barrier thickness (1.2 nm), ferromagnetic coupling between electrodes is observed, indicating the presence of defects in the structure. A post-oxidation step was found to improve transport properties at lower barrier thickness. [ABSTRACT FROM AUTHOR]