Ab-initio Prediction of Conduction Band Spin Splitting in Zincblende Semiconductors

We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into account as a perturbation to the scalar relativistic hamiltonian. These are the first calculations of conduction band spin splittings based on a quasiparticle approach; and because the self-consistent $GW$ scheme accurately reproduces the relevant band parameters, it is expected to be a reliable predictor of spin splittings. The results are compared to the few available experimental data and a previous calculation based on a model one-particle potential. We also briefly address the widely used {\bf k}$\cdot${\bf p} parameterization in the context of these results.Comment: 9 pages, 1 figur

GW correlation effects on plutonium quasiparticle energies: changes in crystal-field splitting

We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the face-centered cubic (fcc) unit cell. We span unit-cell volumes ranging from 10% greater than the equilibrium volume of the $\delta$ phase to 90 % of the equivalent for the $\alpha$ phase of Pu. The self-consistent $GW$ quasiparticle energies are compared to those obtained within the Local Density Approximation (LDA). The goal of the calculations is to understand systematic trends in the effects of electronic correlations on the quasiparticle energy bands of Pu as a function of the localization of the $f$ orbitals. We show that correlation effects narrow the $f$ bands in two significantly different ways. Besides the expected narrowing of individual $f$ bands (flatter dispersion), we find that an even more significant effect on the $f$ bands is a decrease in the crystal-field splitting of the different bands.Comment: 9 pages, 7 figures, 3 table

Incommensurate spin resonance in URu2Si2

We focus on inelastic neutron scattering in $URu_2Si_2$ and argue that observed gap in the fermion spectrum naturally leads to the spin feature observed at energies $\omega_{res} = 4-6 meV$ at momenta at \bQ^* = (1\pm 0.4, 0,0). We discuss how spin features seen in $URu_2Si_2$ can indeed be thought of in terms of {\em spin resonance} that develops in HO state and is {\em not related} to superconducting transition at 1.5K. In our analysis we assume that the HO gap is due to a particle-hole condensate that connects nested parts of the Fermi surface with nesting vector $\bf{Q}^*$. Within this approach we can predicted the behavior of the spin susceptibility at \bQ^* and find it to be is strikingly similar to the phenomenology of resonance peaks in high-T$_c$ and heavy fermion superconductors. The energy of the resonance peak scales with $T_{HO}$ $\omega_{res} \simeq 4 k_BT_{HO}$. We discuss observable consequences spin resonance will have on neutron scattering and local density of states.Comment: 8 pgaes latex, 4 fig

The Electronic Correlation Strength of Pu

An electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental Pu. Within the GW approximation we have surprisingly found a "universal" scaling relationship, where the f-electron bandwidth reduction due to correlation effects is shown to depend only on the local density approximation bandwidth and is otherwise independent of crystal structure and lattice constant.Comment: 7 pages, 4 figures, This version of the paper has been revised to add additional background informatio

Detection of the spin character of Fe(001) surface states by scanning tunneling microscopy: A theoretical proposal

We consider the magnetic structure on the Fe(001) surface and theoretically study the scanning tunneling spectroscopy using a spin-polarized tip (SP-STM). We show that minority-spin surface states induce a strong bias dependence of the tunneling differential conductance which largely depends on the orientation of the magnetization in the SP-STM tip relative to the easy magnetization axis in the Fe(001) surface. We propose to use this effect in order to determine the spin character of the Fe(001) surface states. This technique can be applied also to other magnetic surfaces in which surface states are observed.Comment: 5 pages, 4 figure

Tunneling Anisotropic Magnetoresistance in Co/AlOx/Au Tunnel Junctions

We observe spin-valve-like effects in nano-scaled thermally evaporated Co/AlOx/Au tunnel junctions. The tunneling magnetoresistance is anisotropic and depends on the relative orientation of the magnetization direction of the Co electrode with respect to the current direction. We attribute this effect to a two-step magnetization reversal and an anisotropic density of states resulting from spin-orbit interaction. The results of this study points to future applications of novel spintronics devices involving only one ferromagnetic layer.Comment: 11 pages, 5 figures. Accpted for publishing on Nano Letters, 200

Bias-controlled sensitivity of ferromagnet/semiconductor electrical spin detectors

Using Fe/GaAs Schottky tunnel barriers as electrical spin detectors, we show that the magnitude and sign of their spin-detection sensitivities can be widely tuned with the voltage bias applied across the Fe/GaAs interface. Experiments and theory establish that this tunability derives not just simply from the bias dependence of the tunneling conductances $G_{\uparrow,\downarrow}$ (a property of the interface), but also from the bias dependence of electric fields in the semiconductor which can dramatically enhance or suppress spin-detection sensitivities. Electrons in GaAs with fixed polarization can therefore be made to induce either positive or negative voltage changes at spin detectors, and some detector sensitivities can be enhanced over ten-fold compared to the usual case of zero-bias spin detection

Electron Spin Polarization in Resonant Interband Tunneling Devices

We study spin-dependent interband resonant tunneling in double-barrier InAs/AlSb/ GaMnSb heterostructures. We demonstrate that these structures can be used as spin filters utilizing spin-selective tunneling of electrons through the light-hole resonant channel. High densities of the spin polarized electrons injected into bulk InAs make spin resonant tunneling devices a viable alternative for injecting spins into a semiconductor. Another striking feature of the proposed devices is the possibility of inducing additional resonant channels corresponding to the heavy holes. This can be implemented by saturating the in-plane magnetization in the quantum well.Comment: 11 pages, 4 eps figure

On the Chemical Origin of the Gap Bowing in (GaAs)1−xGe2x Alloys: A Combined DFT–QSGW Study

Motivated by the research and analysis of new materials for photovoltaics and by the possibility of tailoring their optical properties for improved solar energy conversion, we have focused our attention on the (GaAs)1−xGe2x series of alloys. We have investigated the structural properties of some (GaAs)1−xGe2x compounds within the local-density approximation to density-functional theory, and their optical properties within the Quasiparticle Self-consistent GW approximation. The QSGW results confirm the experimental evidence of asymmetric bandgap bowing. It is explained in terms of violations of the octet rule, as well as in terms of the order–disorder phase transition

First-principles quantum transport modeling of spin-transfer and spin-orbit torques in magnetic multilayers

We review a unified approach for computing: (i) spin-transfer torque in magnetic trilayers like spin-valves and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces; and (ii) spin-orbit torque in magnetic bilayers of the type ferromagnet/spin-orbit-coupled-material, where injected charge current flows parallel to the interface. Our approach requires to construct the torque operator for a given Hamiltonian of the device and the steady-state nonequilibrium density matrix, where the latter is expressed in terms of the nonequilibrium Green's functions and split into three contributions. Tracing these contributions with the torque operator automatically yields field-like and damping-like components of spin-transfer torque or spin-orbit torque vector, which is particularly advantageous for spin-orbit torque where the direction of these components depends on the unknown-in-advance orientation of the current-driven nonequilibrium spin density in the presence of spin-orbit coupling. We provide illustrative examples by computing spin-transfer torque in a one-dimensional toy model of a magnetic tunnel junction and realistic Co/Cu/Co spin-valve, both of which are described by first-principles Hamiltonians obtained from noncollinear density functional theory calculations; as well as spin-orbit torque in a ferromagnetic layer described by a tight-binding Hamiltonian which includes spin-orbit proximity effect within ferromagnetic monolayers assumed to be generated by the adjacent monolayer transition metal dichalcogenide.Comment: 22 pages, 9 figures, PDFLaTeX; prepared for Springer Handbook of Materials Modeling, Volume 2 Applications: Current and Emerging Material