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

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.

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

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

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

Spin Screening and Antiscreening in a Ferromagnet/Superconductor Heterojunction

We present a theoretical study of spin screening effects in a ferromagnet/superconductor (F/S) heterojunction. It is shown that the magnetic moment of the ferromagnet is screened or antiscreened, depending on the polarization of the electrons at the Fermi level. If the polarization is determined by the electrons of the majority (minority) spin band then the magnetic moment of the ferromagnet is screened (antiscreened) by the electrons in the superconductor. We propose experiments that may confirm our theory: for ferromagnetic alloys with certain concentration of Fe or Ni ions there will be screening or antiscreening respectively. Different configurations for the density of states are also discussed.Comment: 5 pages; 4 figures. to be published in Phys. Rev,

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

Sediment contamination by heavy metals and PAH in the Piombino Channel (Tyrrhenian Sea).

Sediment contamination is of major concern in areas affected by heavy maritime traffic. The spatial variation and contamination of 11 trace elements and 17 PAHs in surface sediments were studied along a 31 km transect along the seaway from the port of Piombino (Tuscany) to the port of Portoferraio (Elba Island) in the Northern Tyrrhenian Sea. Heavy metal contamination was detected at sites near Piombino (Ni, Pb, Hg, Cu and Zn) and at sites near Portoferraio (Pb, Zn, Hg, Cr and Cd). Each of the 35 sampled sites showed PAH contamination, with the highest concentrations at sites near Portoferraio. The most abundant isomers detected were 2- and 4-ring PAHs. PAH ratio analysis showed a prevalence of PAHs of pyrolytic origin. High values of PAHs and heavy metals were related to high sediment water content, TOC, silt, and clay content. Arsenic increased with increasing depth. The correlation between concentrations of metals and PAHs suggests common anthropogenic sources and is of concern for possible synergistic adverse effects on the biota

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