Scanning tunneling microscope operating as a spin diode

We theoretically investigate spin-polarized transport in a system composed of a ferromagnetic scanning-tunneling-microscope (STM) tip coupled to an adsorbed atom (adatom) on a host surface. Electrons can tunnel directly from the tip to the surface or via the adatom. Since the tip is ferromagnetic and the host surface (metal or semiconductor) is nonmagnetic we obtain a spin-diode effect when the adatom is in the regime of single occupancy. This effect leads to an unpolarized current for direct bias (V > 0) and polarized current for reverse (V < 0) bias voltages, if the tip is nearby the adatom. Within the nonequilibrium Keldysh technique we analyze the interplay between the lateral displacement of the tip and the intra adatom Coulomb interaction on the spin-diode effect. As the tip moves away from the adatom the spin-diode effect vanishes and the currents become polarized for both V > 0 and V < 0. We also find an imbalance between the up and down spin populations in the adatom, which can be tuned by the tip position and the bias. Finally, due to the presence of the adsorbate on the surface, we observe spin-resolved Friedel oscillations in the current, which reflects the oscillations in the calculated local density of states (LDOS) of the subsystem surface + adatom.

Spin gaps and spin-flip energies in density-functional theory

Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps and derivative discontinuities of the exchange-correlation functional, much less is known about spin gaps. In this paper we give density-functional definitions of spin-conserving gaps, spin-flip gaps and the spin stiffness in terms of many-body energies and in terms of single-particle (Kohn-Sham) energies. Our definitions are as analogous as possible to those commonly made in the charge case, but important differences between spin and charge gaps emerge already on the single-particle level because unlike the fundamental charge gap spin gaps involve excited-state energies. Kohn-Sham and many-body spin gaps are predicted to differ, and the difference is related to derivative discontinuities that are similar to, but distinct from, those usually considered in the case of charge gaps. Both ensemble DFT and time-dependent DFT (TDDFT) can be used to calculate these spin discontinuities from a suitable functional. We illustrate our findings by evaluating our definitions for the Lithium atom, for which we calculate spin gaps and spin discontinuities by making use of near-exact Kohn-Sham eigenvalues and, independently, from the single-pole approximation to TDDFT. The many-body corrections to the Kohn-Sham spin gaps are found to be negative, i.e., single-particle calculations tend to overestimate spin gaps while they underestimate charge gaps.

Covariant Gauge on the Lattice: A New Implementation

We derive a new implementation of linear covariant gauges on the lattice, based on a minimizing functional that can be interpreted as the Hamiltonian of a spin-glass model in a random external magnetic field. We show that our method solves most problems encountered in earlier implementations, mostly related to the no-go condition formulated by Giusti [Nucl. Phys. B498, 331 (1997)]. We carry out tests in the SU(2) case in four space-time dimensions. We also present preliminary results for the transverse gluon propagator at different values of the gauge parameter xi.

Spin-polarized current and shot noise in the presence of spin flip in a quantum dot via nonequilibrium Green's functions

Using nonequilibrium Green's functions we calculate the spin-polarized current and shot noise in a ferromagnet-quantum-dot-ferromagnet system. Both parallel (P) and antiparallel (AP) magnetic configurations are considered. Coulomb interaction and coherent spin flip (similar to a transverse magnetic field) are taken into account within the dot. We find that the interplay between Coulomb interaction and spin accumulation in the dot can result in a bias-dependent current polarization p. In particular, p can be suppressed in the P alignment and enhanced in the AP case depending on the bias voltage. The coherent spin flip can also result in a switch of the current polarization from the emitter to the collector lead. Interestingly, for a particular set of parameters it is possible to have a polarized current in the collector and an unpolarized current in the emitter lead. We also found a suppression of the Fano factor to values well below 0.5.

Antiferromagnetism with spin polarization of GaN-based diluted magnetic semiconductors

The diluted magnetic semiconductors are promising materials for spintronic applications. Usually one intents to find the ferromagnetic state but recently the antiferromagnetism (AFM) was proposed to have some advantages. In this work, we verify the possibility to obtain spin polarization with an AFM state. In particular, we studied GaN 5% double doped with two different transition metals atoms (Mn and Co or Cr and Ni), forming the Mn(x)Co(0.056-x)Ga(0.944)N and Cr(x)Ni(0.056-x)Ga(0.944)N quaternary alloys. In order to simulate these systems in a more realistic way, and take into account composition fluctuations, we adapted the generalized quasichemical approach to diluted alloys, which is used in combination with spin density-functional theory. We find that is possible to obtain an AFM ground state up to 70% spin polarization.

Spectroscopic, structural, and functional characterization of the alternative low-spin state of horse heart cytochrome c

The alternative low-spin states of Fe3+ and Fe2+ cytochrome c induced by SDS or AOT/hexane reverse micelles exhibited the heme group in a less rhombic symmetry and were characterized by electron paramagnetic resonance, UV-visible, CD, magnetic CD, fluorescence, and Raman resonance. Consistent with the replacement of Met 80 by another strong field ligand at the sixth heme iron coordination position, Fe3+ ALSScytc exhibited 1-nm Soret band blue shift and e enhancement accompanied by disappearance of the 695-nm charge transfer band. The Raman resonance, CD, and magnetic CD spectra of Fe3+ and Fe2+ ALSScytc exhibited significant changes suggestive of alterations in the heme iron microenvironment and conformation and should not be assigned to unfold because the Trp(59) fluorescence remained quenched by the neighboring heme group. ALSScytc was obtained with His(33) and His(26) carboxyethoxylated horse cytochrome c and with tuna cytochrome c (His(33) replaced by Asn) pointing out Lys(79) as the probable heme iron ligand. Fe3+ ALSScytc retained the capacity to cleave tert-butylhydroperoxide and to be reduced by dithiothreitol and diphenylacetaldehyde but not by ascorbate. Compatible with a more open heme crevice, ALSScytc exhibited a redox potential similar to 200 mV lower than the wild-type protein (1220 mV) and was more susceptible to the attack of free radicals.

Anomalous compressibility of ferropericlase throughout the iron spin cross-over

The thermoelastic properties of ferropericlase Mg(1-x)Fe(x)O (x = 0.1875) throughout the iron high-to-low spin cross-over have been investigated by first principles at Earth`s lower mantle conditions. This cross-over has important consequences for elasticity such as an anomalous bulk modulus (K(S)) reduction. At room temperature the anomaly is somewhat sharp in pressure but broadens with increasing temperature. Along a typical geotherm it occurs across most of the lower mantle with a more significant K(S) reduction at approximate to 1,400-1,600 km depth. This anomaly might also cause a reduction in the effective activation energy for diffusion creep and lead to a viscosity minimum in the mid-lower mantle, in apparent agreement with results from inversion of data related with mantle convection and postglacial rebound.

Solid-State Experimental and Theoretical Investigation of the Ammonium Salt of Croconate Violet, a Pseudo-Oxocarbon Ion

The present work describes the crystal structure, vibrational spectra, and theoretical calculations of ammonium salts of 3,5-bis-(dicyanomethylene)cyclopentane-1,2,4-trionate, (NH(4))(2)(C(11)N(4)O(3)) [(NH(4))(2)CV], also known as ammonium croconate violet. This compound crystallizes in triclinic P (1) over bar and contains two water molecules per unit formula. The crystal packing is stabilized by hydrogen bonds involving water molecules and ammonium cations, giving rise to a 3D polymeric arrangement. In this structure, a pi-stacking interaction is not observed, as the smaller centroid-centroid distance is 4.35 angstrom. Ab initio electronic structure calculations under periodic boundary conditions were performed to predict vibrational and electronic properties. The vibrational analysis was used to assist the assignments of the Raman and infrared bands. The solid structure was optimized and characterized as a minimum in the potential-energy surface. The stabilizing intermolecular hydrogen bonds in the crystal Structure were characterized by difference charge-density analysis. The analysis of the density of states of (NH(4))(2)CV gives an energy gap of 1.4 eV with a significant contribution of carbon and nitrogen 2p states for valence and conduction bands.

Pseudo-almost periodic solutions for abstract partial functional differential equations

In this work we study the existence and uniqueness of pseudo-almost periodic solutions for a first-order abstract functional differential equation with a linear part dominated by a Hille-Yosida type operator with a non-dense domain. (C) 2009 Published by Elsevier Ltd

One-dimensional point interaction with three complex parameters

For a pair of non-Hermitian Hamiltonian H and its Hermitian adjoint H(dagger), there are situations in which their eigenfunctions form a biorthogonal system. We illustrate such a situation by means of a one-particle system with a one-dimensional point interaction in the form of the Fermi pseudo-potential. The interaction consists of three terms with three strength parameters g(i) (i = 1, 2 and 3), which are all complex. This complex point interaction is neither Hermitian nor PT-invariant in general. The S-matrix for the transmission reflection problem constructed with H (or with H(dagger)) in the usual manner is not unitary, but it conforms to the pseudo-unitarity that we define. The pseudounitarity is closely related to the biorthogonality of the eigenfunctions. The eigenvalue spectrum of H with the complex interaction is generally complex but there are cases where the spectrum is real. In such a case H and H(dagger) form a pseudo-Hermitian pair.

Further Study of the Psychometric Qualities of a Brief Screening Tool for Social Phobia (MINI-SPIN) Applied to Clinical and Nonclinical Samples

PURPOSE. The purpose of this study was to further assess the psychometric qualities of the Mini-Social Phobia Inventory (MS) to screen for social anxiety disorder (SAD). DESIGN AND METHODS. The MS and other self- and clinician-rated scales for anxiety and social anxiety were applied in 2,314 university students and in samples of SAD patients (n = 88) and nonpatients (n = 90). FINDINGS. The MS revealed adequate discriminative validity, internal consistency (alpha = 0.49-0.73), convergent validity with the Social Phobia Inventory, Brief Social Phobia Scale, and Self-Statements During Public Speaking Scale and convergent and divergent validity with the Beck Anxiety Inventory. PRACTICE IMPLICATIONS. The MS has shown to be a fast and efficient screening instrument for SAD in different cultures and contexts.

Robust tori in a double-waved Hamiltonian model

A Hamiltonian system perturbed by two waves with particular wave numbers can present robust tori, which are barriers created by the vanishing of the perturbed Hamiltonian at some defined positions. When robust tori exist, any trajectory in phase space passing close to them is blocked by emergent invariant curves that prevent the chaotic transport. Our results indicate that the considered particular solution for the two waves Hamiltonian model shows plenty of robust tori blocking radial transport. (C) 2010 Elsevier B.V. All rights reserved.

NMR Chemical Shielding and Spin-Spin Coupling Constants of Liquid NH(3): A Systematic Investigation using the Sequential QM/MM Method

The NMR spin coupling parameters, (1)J(N,H) and (2)J(H,H), and the chemical shielding, sigma((15)N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate statistically uncorrelated configurations that are submitted to density functional theory calculations. Two different Lennard-Jones potentials are used in the liquid simulations. Electronic polarization is included in these two potentials via an iterative procedure with and without geometry relaxation, and the influence on the calculated properties are analyzed. B3LYP/aug-cc-pVTZ-J calculations were used to compute the V(N,H) constants in the interval of -67.8 to -63.9 Hz, depending on the theoretical model used. These can be compared with the experimental results of -61.6 Hz. For the (2)J(H,H) coupling the theoretical results vary between -10.6 to -13.01 Hz. The indirect experimental result derived from partially deuterated liquid is -11.1 Hz. Inclusion of explicit hydrogen bonded molecules gives a small but important contribution. The vapor-to-liquid shifts are also considered. This shift is calculated to be negligible for (1)J(N,H) in agreement with experiment. This is rationalized as a cancellation of the geometry relaxation and pure solvent effects. For the chemical shielding, U(15 N) Calculations at the B3LYP/aug-pcS-3 show that the vapor-to-liquid chemical shift requires the explicit use of solvent molecules. Considering only one ammonia molecule in an electrostatic embedding gives a wrong sign for the chemical shift that is corrected only with the use of explicit additional molecules. The best result calculated for the vapor to liquid chemical shift Delta sigma((15)N) is -25.2 ppm, in good agreement with the experimental value of -22.6 ppm.

Extending the use of canonical and microcanonical Monte Carlo algorithms to spin models

We describe the canonical and microcanonical Monte Carlo algorithms for different systems that can be described by spin models. Sites of the lattice, chosen at random, interchange their spin values, provided they are different. The canonical ensemble is generated by performing exchanges according to the Metropolis prescription whereas in the microcanonical ensemble, exchanges are performed as long as the total energy remains constant. A systematic finite size analysis of intensive quantities and a comparison with results obtained from distinct ensembles are performed and the quality of results reveal that the present approach may be an useful tool for the study of phase transitions, specially first-order transitions. (C) 2009 Elsevier B.V. All rights reserved.

DNA alters the bilayer structure of cationic lipid diC14-amidine: A spin label study

Cationic lipids-DNA complexes (lipoplexes) have been used for delivery of nucleic acids into cells in vitro and in vivo. Despite the fact that, over the last decade, significant progress in the understanding of the cellular pathways and mechanisms involved in lipoplexes-mediated gene transfection have been achieved, a convincing relationship between the structure of lipoplexes and their in vivo and in vitro transfection activity is still missing. How does DNA affect the lipid packing and what are the consequences for transfection efficiency is the point we want to address here. We investigated the bilayer organization in cationic liposomes by electron spin resonance (ESR). Phospholipids spin labeled at the 5th and 16th carbon atoms were incorporated into the DNA/diC14-amidine complex. Our data demonstrate that electrostatic interactions involved in the formation of DNA-cationic lipid complex modify the packing of the cationic lipid membrane. DNA rigidifies the amidine fluid bilayer and fluidizes the amidine rigid bilayer just below the gel-fluid transition temperature. These effects were not observed with single nucleotides and are clearly related to the repetitive charged motif present in the DNA chain and not to a charge-charge interaction. These modifications of the initial lipid packing of the cationic lipid may reorient its cellular pathway towards different routes. A better knowledge of the cationic lipid packing before and after interaction with DNA may therefore contribute to the design of lipoplexes capable to reach specific cellular targets. (c) 2009 Elsevier B.V. All rights reserved.