Many-Body Effects on the rho(xx) Ringlike Structures in Two-Subband Wells

The longitudinal resistivity rho(xx) of two-dimensional electron gases formed in wells with two subbands displays ringlike structures when plotted in a density-magnetic-field diagram, due to the crossings of spin-split Landau levels (LLs) from distinct subbands. Using spin density functional theory and linear response, we investigate the shape and spin polarization of these structures as a function of temperature and magnetic-field tilt angle. We find that (i) some of the rings ""break'' at sufficiently low temperatures due to a quantum Hall ferromagnetic phase transition, thus exhibiting a high degree of spin polarization (similar to 50%) within, consistent with the NMR data of Zhang et al. [Phys. Rev. Lett. 98, 246802 (2007)], and (ii) for increasing tilting angles the interplay between the anticrossings due to inter-LL couplings and the exchange-correlation effects leads to a collapse of the rings at some critical angle theta(c), in agreement with the data of Guo et al. [Phys. Rev. B 78, 233305 (2008)].

Effect of long cyclic exchanges on the magnetic properties of bcc (3)He

Using path-integral Monte Carlo calculations, we have calculated ring exchange frequencies in the bcc phase of solid (3)He for densities from melting to the highest stable density. We evaluate 42 different exchange frequencies from two atoms up to eight atoms and find their Gruneisen exponents. Using a fit to these frequencies, we calculate the contribution to the Curie-Weiss temperature, Theta(CW), and upper critical magnetic field, B(c2), for even longer exchanges using a lattice Monte Carlo procedure. We find that contributions from seven-and eight-particle exchanges make a significant contribution to Theta(CW) and B(c2) at melting density. Comparison with experimental data is given.

Spin Hall effect due to intersubband-induced spin-orbit interaction in symmetric quantum wells

We investigate the intrinsic spin Hall effect in two-dimensional electron gases in quantum wells with two subbands, where a new intersubband-induced spin-orbit coupling is operative. The bulk spin Hall conductivity sigma(z)(xy) is calculated in the ballistic limit within the standard Kubo formalism in the presence of a magnetic field B and is found to remain finite in the B=0 limit, as long as only the lowest subband is occupied. Our calculated sigma(z)(xy) exhibits a nonmonotonic behavior and can change its sign as the Fermi energy (the carrier areal density n(2D)) is varied between the subband edges. We determine the magnitude of sigma(z)(xy) for realistic InSb quantum wells by performing a self-consistent calculation of the intersubband-induced spin-orbit coupling.

The role of oxygen vacancy in the photoluminescence property at room temperature of the CaTiO(3)

In this paper, electron paramagnetic resonance, photoluminescence (PL) emission, and quantum mechanical calculations were used to observe and understand the structural order-disorder of CaTiO(3), paying special attention to the role of oxygen vacancy. The PL phenomenon at room temperature of CaTiO(3) is directly influenced by the presence of oxygen vacancies that yield structural order-disorder. These oxygen vacancies bonded at Ti and/or Ca induce new electronic states inside the band gap. Ordered and disordered CaTiO(3) was obtained by the polymeric precursor method. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3190524]

Intersubband-induced spin-orbit interaction in quantum wells

Recently, we have found an additional spin-orbit (SO) interaction in quantum wells with two subbands [Bernardes , Phys. Rev. Lett. 99, 076603 (2007)]. This new SO term is nonzero even in symmetric geometries, as it arises from the intersubband coupling between confined states of distinct parities, and its strength is comparable to that of the ordinary Rashba. Starting from the 8x8 Kane model, here we present a detailed derivation of this new SO Hamiltonian and the corresponding SO coupling. In addition, within the self-consistent Hartree approximation, we calculate the strength of this new SO coupling for realistic symmetric modulation-doped wells with two subbands. We consider gated structures with either a constant areal electron density or a constant chemical potential. In the parameter range studied, both models give similar results. By considering the effects of an external applied bias, which breaks the structural inversion symmetry of the wells, we also calculate the strength of the resulting induced Rashba couplings within each subband. Interestingly, we find that for double wells the Rashba couplings for the first and second subbands interchange signs abruptly across the zero bias, while the intersubband SO coupling exhibits a resonant behavior near this symmetric configuration. For completeness we also determine the strength of the Dresselhaus couplings and find them essentially constant as function of the applied bias.

Anomalous Rashba spin-orbit interaction in InAs/GaSb quantum wells

We theoretically investigate the Rashba spin-orbit interaction in InAs/GaSb quantum wells (QWs). We find that the Rashba spin-splitting (RSS) sensitively depends on the thickness of the InAs layer. The RSS exhibits nonlinear behavior for narrow InAs/GaSb QWs and the oscillating feature for wide InAs/GaSb QWs. The nonlinear and oscillating behaviors arise from the weakened and enhanced interband coupling. The RSS also show asymmetric features respect to the direction of the external electric field. (C) 2008 American Institute of Physics.

Isotropic and anisotropic spin-spin interactions and a quantum phase transition in a dinuclear Cu(II) compound

We report electron-paramagnetic resonance (EPR) studies at similar to 9.5 GHz (X band) and similar to 34 GHz (Q band) of powder and single-crystal samples of the compound Cu(2)[TzTs](4) [N-thiazol-2-yl-toluenesulfonamidatecopper(II)], C(40)H(36)Cu(2)N(8)O(8)S(8), having copper(II) ions in dinuclear units. Our data allow determining an antiferromagnetic interaction J(0)=(-113 +/- 1) cm(-1) (H(ex)=-J(0)S(1)center dot S(2)) between Cu(II) ions in the dinuclear unit and the anisotropic contributions to the spin-spin coupling matrix D (H(ani)=S(1)center dot D center dot S(2)), a traceless symmetric matrix with principal values D/4=(0.198 +/- 0.003) cm(-1) and E/4=(0.001 +/- 0.003) cm(-1) arising from magnetic dipole-dipole and anisotropic exchange couplings within the units. In addition, the single-crystal EPR measurements allow detecting and estimating very weak exchange couplings between neighbor dinuclear units, with an estimated magnitude parallel to J(')parallel to=(0.060 +/- 0.015) cm(-1). The interactions between a dinuclear unit and the ""environment"" of similar units in the structure of the compound produce a spin dynamics that averages out the intradinuclear dipolar interactions. This coupling with the environment leads to decoherence, a quantum phase transition that collapses the dipolar interaction when the isotropic exchange coupling with neighbor dinuclear units equals the magnitude of the intradinuclear dipolar coupling. Our EPR experiments provide a new procedure to follow the classical exchange-narrowing process as a shift and collapse of the line structure (not only as a change of the resonance width), which is described with general (but otherwise simple) theories of magnetic resonance. Using complementary procedures, our EPR measurements in powder and single-crystal samples allow measuring simultaneously three types of interactions differing by more than three orders of magnitude (between 113 cm(-1) and 0.060 cm(-1)).

Low-temperature study of a new nevirapine pseudopolymorph

The title compound (systematic name: 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b: 2',3'-e][1,4] diazepin-6-one butanol 0.3-solvate), C15H14N4O center dot 0.3C(4)H(9)OH, was crystallized in a new triclinic pseudopolymorphic form, a butanol solvate, and the crystal structure determined at 150 K. The molecular conformation of this new form differs from that reported previously, although the main intermolecular hydrogen-bond pattern remains the same. N-H center dot center dot center dot O hydrogen bonds [N center dot center dot center dot O = 2.957 (3) angstrom] form centrosymmetric dimers and the crystal packing of this new pseudopolymorph generates infinite channels along the b axis.

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.

Effect of Mn concentration and atomic structure on the magnetic properties of Ge thin films

This work reports on the magnetic properties of Ge(100-x)Mn(x) (x=0-24 at. %) films prepared by cosputtering a Ge+Mn target and submitted to cumulative thermal annealing treatments up to 500 degrees C. Both as-deposited and annealed films were investigated by means of compositional analysis, Raman scattering spectroscopy, magnetic force microscopy, superconducting quantum interference device magnetometry, and electrical resistivity measurements. All as-deposited films (either pure or containing Mn) exhibit an amorphous structure, which changes to crystalline as the annealing treatments are performed at increasing temperatures. In fact, the magnetic properties of the present Ge(100-x)Mn(x) films are very sensitive to the Mn content and whether their atomic structure is amorphous or crystalline. More specifically: whereas the amorphous Ge(100-x)Mn(x) films (with high x) present a characteristic spin glass behavior at low temperature; after crystallization, the films (with moderate Mn contents) are ferromagnetic at room temperature. Moreover, the magnetic behavior of the films scales with their Mn concentration and tends to be more pronounced after crystallization. Finally, the semiconducting behavior of the films, experienced by previous optical studies, was confirmed through electrical measurements, which also indicate the dependence of the resistivity with the atomic composition of the films. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3520661]

Energy spectra for quantum wires and two-dimensional electron gases in magnetic fields with Rashba and Dresselhaus spin-orbit interactions

We introduce an analytical approximation scheme to diagonalize parabolically confined two-dimensional (2D) electron systems with both the Rashba and Dresselhaus spin-orbit interactions. The starting point of our perturbative expansion is a zeroth-order Hamiltonian for an electron confined in a quantum wire with an effective spin-orbit induced magnetic field along the wire, obtained by properly rotating the usual spin-orbit Hamiltonian. We find that the spin-orbit-related transverse coupling terms can be recast into two parts W and V, which couple crossing and noncrossing adjacent transverse modes, respectively. Interestingly, the zeroth-order Hamiltonian together with W can be solved exactly, as it maps onto the Jaynes-Cummings model of quantum optics. We treat the V coupling by performing a Schrieffer-Wolff transformation. This allows us to obtain an effective Hamiltonian to third order in the coupling strength k(R)l of V, which can be straightforwardly diagonalized via an additional unitary transformation. We also apply our approach to other types of effective parabolic confinement, e. g., 2D electrons in a perpendicular magnetic field. To demonstrate the usefulness of our approximate eigensolutions, we obtain analytical expressions for the nth Landau-level g(n) factors in the presence of both Rashba and Dresselhaus couplings. For small values of the bulk g factors, we find that spin-orbit effects cancel out entirely for particular values of the spin-orbit couplings. By solving simple transcendental equations we also obtain the band minima of a Rashba-coupled quantum wire as a function of an external magnetic field. These can be used to describe Shubnikov-de Haas oscillations. This procedure makes it easier to extract the strength of the spin-orbit interaction in these systems via proper fitting of the data.

Effect of spatial inhomogeneity on the mapping between strongly interacting fermions and weakly interacting spins

A combined analytical and numerical study is performed of the mapping between strongly interacting fermions and weakly interacting spins, in the framework of the Hubbard, t-J, and Heisenberg models. While for spatially homogeneous models in the thermodynamic limit the mapping is thoroughly understood, we here focus on aspects that become relevant in spatially inhomogeneous situations, such as the effect of boundaries, impurities, superlattices, and interfaces. We consider parameter regimes that are relevant for traditional applications of these models, such as electrons in cuprates and manganites, and for more recent applications to atoms in optical lattices. The rate of the mapping as a function of the interaction strength is determined from the Bethe-Ansatz for infinite systems and from numerical diagonalization for finite systems. We show analytically that if translational symmetry is broken through the presence of impurities, the mapping persists and is, in a certain sense, as local as possible, provided the spin-spin interaction between two sites of the Heisenberg model is calculated from the harmonic mean of the onsite Coulomb interaction on adjacent sites of the Hubbard model. Numerical calculations corroborate these findings also in interfaces and superlattices, where analytical calculations are more complicated.

Ground-state functional for quantum spin chains with bond defects

We have developed a nonlocal functional of the exchange interaction for the ground-state energy of quantum spin chains described by the Heisenberg Hamiltonian. An alternating chain is used to obtain the correlation energy and a local unit-cell approximation is defined in the context of the density-functional theory. The agreement with our exact numerical data, for small chains, is significantly better than a previous formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. The results can be particularly relevant in the study of finite spin-1/2 Heisenberg chains, with exchange couplings changing, magnitude, or even sign, from bond-to-bond.

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.

Universal zero-bias conductance for the single-electron transistor

The thermal dependence of the zero-bias conductance for the single electron transistor is the target of two independent renormalization-group approaches, both based on the spin-degenerate Anderson impurity model. The first approach, an analytical derivation, maps the Kondo-regime conductance onto the universal conductance function for the particle-hole symmetric model. Linear, the mapping is parametrized by the Kondo temperature and the charge in the Kondo cloud. The second approach, a numerical renormalization-group computation of the conductance as a function the temperature and applied gate voltages offers a comprehensive view of zero-bias charge transport through the device. The first approach is exact in the Kondo regime; the second, essentially exact throughout the parametric space of the model. For illustrative purposes, conductance curves resulting from the two approaches are compared.