Spin-dependent resonant tunneling through quantum-well states in magnetic metallic thin films

Quantum-well (QW) states in {\it nonmagnetic} metal layers contained in magnetic multilayers are known to be important in spin-dependent transport, but the role of QW states in {\it magnetic} layers remains elusive. Here we identify the conditions and mechanisms for resonant tunneling through QW states in magnetic layers and determine candidate structures. We report first-principles calculations of spin-dependent transport in epitaxial Fe/MgO/FeO/Fe/Cr and Co/MgO/Fe/Cr tunnel junctions. We demonstrate the formation of sharp QW states in the Fe layer and show discrete conductance jumps as the QW states enter the transport window with increasing bias. At resonance, the current increases by one to two orders of magnitude. The tunneling magnetoresistance ratio is several times larger than in simple spin tunnel junctions and is positive (negative) for majority- (minority-) spin resonances, with a large asymmetry between positive and negative biases. The results can serve as the basis for novel spintronic devices.Comment: 4 figures in 5 eps file

Current-induced magnetization dynamics in disordered itinerant ferromagnets

Current-driven magnetization dynamics in ferromagnetic metals are studied in a self-consistent adiabatic local-density approximation in the presence of spin-conserving and spin-dephasing impurity scattering. Based on a quantum kinetic equation, we derive Gilbert damping and spin-transfer torques entering the Landau-Lifshitz equation to linear order in frequency and wave vector. Gilbert damping and a current-driven dissipative torque scale identically and compete, with the result that a steady current-driven domain-wall motion is insensitive to spin dephasing in the limit of weak ferromagnetism. A uniform magnetization is found to be much more stable against spin torques in the itinerant than in the \textit{s}-\textit{d} model for ferromagnetism. A dynamic spin-transfer torque reminiscent of the spin pumping in multilayers is identified and shown to govern the current-induced domain-wall distortion

Rashba Effect at Magnetic Metal Surfaces

We give experimental and theoretical evidence of the Rashba effect at the magnetic rare-earth metal surface Gd(0001). The Rashba effect is substantially enhanced and the Rashba parameter changes its sign when a metal-oxide surface layer is formed. The experimental observations are quantitatively described by ab initio calculations that give a detailed account of the near-surface charge density gradients causing the Rashba effect. Since the sign of the Rashba splitting depends on the magnetization direction, the findings open up new opportunities for the study of surface and interface magnetism.Comment: 4 Fig

Ensemble v-representable ab-initio density functional calculation of energy and spin in atoms: atest of exchange-correlation approximations

The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc) energy in density-functional theory. Atoms and ions for which the ground-state density is not pure-state v-representable, are treated as ensemble v- representable with fractional occupations of the Kohn-Sham system. A newly developed algorithm which searches over ensemble v-representable densities [E. Kraisler et al., Phys. Rev. A 80, 032115 (2009)] is employed in calculations. It is found that for many atoms the ionization energies obtained with the GGA are only modestly improved with respect to experimental data, as compared to the LSDA. However, even in those groups of atoms where the improvement is systematic, there remains a non-negligible difference with respect to the experiment. The ab-initio electronic configuration in the Kohn-Sham reference system does not always equal the configuration obtained from the spectroscopic term within the independent-electron approximation. It was shown that use of the latter configuration can prevent the energy-minimization process from converging to the global minimum, e.g. in lanthanides. The spin values calculated ab-initio fit the experiment for most atoms and are almost unaffected by the choice of the xc-functional. Among the systems with incorrectly obtained spin there exist some cases (e.g. V, Pt) for which the result is found to be stable with respect to small variations in the xc-approximation. These findings suggest a necessity for a significant modification of the exchange-correlation functional, probably of a non-local nature, to accurately describe such systems. PACS numbers: 31.15.

Efficient nonlinear room-temperature spin injection from ferromagnets into semiconductors through a modified Schottky barrier

We suggest a consistent microscopic theory of spin injection from a ferromagnet (FM) into a semiconductor (S). It describes tunneling and emission of electrons through modified FM-S Schottky barrier with an ultrathin heavily doped interfacial S layer . We calculate nonlinear spin-selective properties of such a reverse-biased FM-S junction, its nonlinear I-V characteristic, current saturation, and spin accumulation in S. We show that the spin polarization of current, spin density, and penetration length increase with the total current until saturation. We find conditions for most efficient spin injection, which are opposite to the results of previous works, since the present theory suggests using a lightly doped resistive semiconductor. It is shown that the maximal spin polarizations of current and electrons (spin accumulation) can approach 100% at room temperatures and low current density in a nondegenerate high-resistance semiconductor.Comment: 7 pages, 2 figures; provides detailed comparison with earlier works on spin injectio

Structural Properties and Relative Stability of (Meta)Stable Ordered, Partially-ordered and Disordered Al-Li Alloy Phases

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory (DFT) results show large scatter and limited success in predicting the structural properties and stability of solid-solutions relative to ordered compounds. Using recent advances in an optimal basis-set representation of the topology of electronic charge density (and, hence, atomic size), we present DFT results that agree reasonably well with all known experimental data for the structural properties and formation energies of ordered, off-stoichiometric partially-ordered and disordered alloys, opening the way for reliable study in complex alloys.Comment: 7 pages, 2 figures, 2 Table

Optical properties and electronic structure of β′−NiAl

The optical constants and their temperature derivatives have been determined for β′−NiAl from absorption and thermoreflectance measurements in the energy range of 0.2-4.4 eV. The results are interpreted using the self-consistent energy bands of Moruzzi, Williams, and Gelatt. By comparing a calculated joint density of states with ε2, the imaginary part of the dielectric function, good overall agreement is found between theory and experiment. In contrast to earlier analyses, it is found that the 2.5-eV peak in ε2 is primarily due to direct interband transitions terminating near the Fermi surface. This new interpretation of the 2.5-eV feature is discussed in relation to previously reported concentration effects and the rigid-band model

Scattering polarization of hydrogen lines in the presence of turbulent electric fields

We study the broadband polarization of hydrogen lines produced by scattering of radiation, in the presence of isotropic electric fields. In this paper, we focus on two distinct problems: a) the possibility of detecting the presence of turbulent electric fields by polarimetric methods, and b) the influence of such fields on the polarization due to a macroscopic, deterministic magnetic field. We found that isotropic electric fields decrease the degree of linear polarization in the scattered radiation, with respect to the zero-field case. On the other hand, a distribution of isotropic electric fields superimposed onto a deterministic magnetic field can generate a significant increase of the degree of magnetic-induced, net circular polarization. This phenomenon has important implications for the diagnostics of magnetic fields in plasmas using hydrogen lines, because of the ubiquitous presence of the Holtsmark, microscopic electric field from neighbouring ions. In particular, previous solar magnetographic studies of the Balmer lines of hydrogen may need to be revised because they neglected the effect of turbulent electric fields on the polarization signals. In this work, we give explicit results for the Lyman-alpha and Balmer-alpha lines.Comment: 15 pages, 6 figure

Atomic correlations in itinerant ferromagnets: quasi-particle bands of nickel

We measure the band structure of nickel along various high-symmetry lines of the bulk Brillouin zone with angle-resolved photoelectron spectroscopy. The Gutzwiller theory for a nine-band Hubbard model whose tight-binding parameters are obtained from non-magnetic density-functional theory resolves most of the long-standing discrepancies between experiment and theory on nickel. Thereby we support the view of itinerant ferromagnetism as induced by atomic correlations.Comment: 4 page REVTeX 4.0, one figure, one tabl

About the strength of correlation effects in the electronic structure of iron

The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are compared to theoretical calculations within the three-body scattering approximation and within the dynamical mean-field theory, together with one-step model calculations of the photoemission process. This comparison indicates that the present state of the art many-body calculations, although improving the description of correlation effects in Fe, give too small mass renormalizations and scattering rates thus demanding more refined many-body theories including non-local fluctuations.Comment: 4 pages, 4 figure