Electronic structure and magnetic properties of Gd-doped and Eu-rich EuO

The effects of Gd doping and O vacancies on the magnetic interaction and Curie temperature of EuO are studied using first-principles calculations. Linear response calculations in the virtual crystal approximation show a broad maximum in the Curie temperature as a function of doping, which results from the combination of the saturating contribution from indirect exchange and a decreasing contribution from the f-d hopping mechanism. Non-Heisenberg interaction at low doping levels and its effect on the Curie temperature are examined. The electronic structure of a substitutional Gd and of an O vacancy in EuO are evaluated. When the 4f spins are disordered, the impurity state goes from single to double occupation, but correlated bound magnetic polarons are not ruled out. At higher vacancy concentrations typical for Eu-rich EuO films, the impurity states broaden into bands and remain partially filled. To go beyond the homogeneous doping picture, magnetostructural cluster expansions are constructed, which describe the modified exchange parameters near Gd dopants or O vacancies. Thermodynamic properties are studied using Monte Carlo simulations. The Curie temperature for Gd-doped EuO agrees with the results of the virtual crystal approximation and shows a maximum of about 150 K. At 3.125% vacancy concentration the Curie temperature increases to 120 K, consistent with experimental data for Eu-rich film samples.Comment: 15 pages, 13 figures, under review in Physical Review

Role of covalent Fe-As bonding in the magnetic moment formation and exchange mechanisms in iron-pnictide superconductors

The electronic origin of the huge magnetostructural effect in layered Fe-As compounds is elucidated using LiFeAs as a prototype. The crucial feature of these materials is the strong covalent bonding between Fe and As, which tends to suppress the exchange splitting. The bonding-antibonding splitting is very sensitive to the distance between Fe and As nuclei. We argue that the fragile interplay between bonding and magnetism is universal for this family of compounds. The exchange interaction is analyzed in real space, along with its correlation with covalency and doping. The range of interaction and itinerancy increase as the Fe-As distance is decreased. Superexchange makes a large antiferromagnetic contribution to the nearest-neighbor coupling, which develops large anisotropy when the local moment is not too small. This anisotropy is very sensitive to doping.Comment: 4+ pages, 4 color eps files; revised version accepted in Phys. Rev.

Deviations from Matthiessen rule and resistivity saturation effects in Gd and Fe

According to earlier first-principles calculations, the spin-disorder contribution to the resistivity of rare-earth metals in the paramagnetic state is strongly underestimated if Matthiessen's rule is assumed to hold. To understand this discrepancy, the resistivity of paramagnetic Fe and Gd is evaluated by taking into account both spin and phonon disorder. Calculations are performed using the supercell approach within the linear muffin-tin orbital method. Phonon disorder is modeled by introducing random displacements of the atomic nuclei, and the results are compared with the case of fictitious Anderson disorder. In both cases the resistivity shows a nonlinear dependence on the square of the disorder potential, which is interpreted as a resistivity saturation effect. This effect is much stronger in Gd than in Fe. The non-linearity makes the phonon and spin-disorder contributions to the resistivity non-additive, and the standard procedure of extracting the spin-disorder resistivity by extrapolation from high temperatures becomes ambiguous. An "apparent" spin-disorder resistivity obtained through such extrapolation is in much better agreement with experiment compared to the results obtained by considering only spin disorder. By analyzing the spectral function of the paramagnetic Gd in the presence of Anderson disorder, the resistivity saturation is explained by the collapse of a large area of the Fermi surface due to the disorder-induced mixing between the electronic and hole sheets.Comment: 9 pages, 7 figure

Spin injection from a half-metal at finite temperatures

Spin injection from a half-metallic electrode in the presence of thermal spin disorder is analyzed using a combination of random matrix theory, spin-diffusion theory, and explicit simulations for the tight-binding s-d model. It is shown that efficient spin injection from a half-metal is possible as long as the effective resistance of the normal metal does not exceed a characteristic value, which does not depend on the resistance of the half-metallic electrode, but is rather controlled by spin-flip scattering at the interface. This condition can be formulated as \alpha<(l/L)/T, where \alpha is the relative deviation of the magnetization from saturation, l and L the mean-free path and the spin-diffusion length in the non-magnetic channel, and T the transparency of the tunnel barrier at the interface (if present). The general conclusions are confirmed by tight-binding s-d model calculations. A rough estimate suggests that efficient spin injection from true half-metallic ferromagnets into silicon or copper may be possible at room temperature across a transparent interface.Comment: 9 pages, 4 figures, revtex4-1; expanded introduction, added references, additional comments in Section V, fixed typo

Perpendicular magnetic anisotropy in bulk and thin-film CuMnAs for antiferromagnetic memory applications

CuMnAs with perpendicular magnetic anisotropy is proposed as an active material for antiferromagnetic memory. Information can be stored in the antiferromagnetic domain state, while writing and readout can rely on the existence of the surface magnetization. It is predicted, based on first-principles calculations, that easy-axis anisotropy can be achieved in bulk CuMnAs by substituting a few percent of As atoms by Ge, Si, Al, or B. This effect is attributed to the changing occupation of certain electronic bands near the Fermi level induced by the hole doping. The calculated temperature dependence of the magnetic anisotropy does not exhibit any anomalies. Thin CuMnAs(001) films are also predicted to have perpendicular magnetic anisotropy.Comment: 5 pages, 8 figure

First-principles calculation of spin-orbit torque in a Co/Pt bilayer

The angular dependence of spin-orbit torque in a disordered Co/Pt bilayer is calculated using a first-principles non-equilibrium Green's function formalism with an explicit supercell averaging over Anderson disorder. In addition to the usual dampinglike and fieldlike terms, the odd torque contains a sizeable planar Hall-like term $(\mathbf{m\cdot E})\mathbf{m}\times(\mathbf{z}\times\mathbf{m})$ whose contribution to current-induced damping is consistent with experimental observations. The dampinglike and planar Hall-like torquances depend weakly on disorder strength, while the fieldlike torquance declines with increasing disorder. The torques that contribute to damping are almost entirely due to spin-orbit coupling on the Pt atoms, but the fieldlike torque does not require it.Comment: 11 pages, 5 figure

Origin of spin reorientation transitions in antiferromagnetic MnPt-based alloys

Antiferromagnetic MnPt exhibits a spin reorientation transition (SRT) as a function of temperature, and off-stoichiometric Mn-Pt alloys also display SRTs as a function of concentration. The magnetocrystalline anisotropy in these alloys is studied using first-principles calculations based on the coherent potential approximation and the disordered local moment method. The anisotropy is fairly small and sensitive to the variations in composition and temperature due to the cancellation of large contributions from different parts of the Brillouin zone. Concentration and temperature-driven SRTs are found in reasonable agreement with experimental data. Contributions from specific band-structure features are identified and used to explain the origin of the SRTs.Comment: 6 pages, 8 figure