Dependence of structure factor and correlation energy on the width of electron wires

The structure factor and correlation energy of a quantum wire of thickness b ? a _B are studied in random phase approximation (RPA) and for the less investigated region r _s < 1. Using the single-loop approximation, analytical expressions of the structure factor are obtained. The exact expressions for the exchange energy are also derived for a cylindrical and harmonic wire. The correlation energy in RPA is found to be represented by ? _c (b, r _s ) = α(r _s )/b + β(r _s ) ln(b) + η(r _s ), for small b and high densities. For a pragmatic width of the wire, the correlation energy is in agreement with the quantum Monte Carlo simulation data.     

Derivation of Hamaker Dispersion Energy of Amorphous Carbon Surfaces in Contact with Liquids Using Photoelectron Energy-Loss Spectra

Hamaker interaction energies and cutoff distances have been calculated for disordered carbon films, in contact with purely dispersive (diiodomethane) or polar (water) liquids, using their experimental dielectric functions ε (q, ω) obtained over a broad energy range. In contrast with previous works, a q-averaged <ε (q, ω) >  _q is derived from photoelectron energy-loss spectroscopy (XPS-PEELS) where the energy loss function (ELF) < Im[?1/ε (q, ω)] >  _q is a weighted average over allowed transferred wave vector values, q, given by the physics of bulk plasmon excitation. For microcrystalline diamond and amorphous carbon films with a wide range of (sp³/sp² + sp³) hybridization, non-retarded Hamaker energies, A ₁₃₂ (L < 1 nm), were calculated in several configurations, and distance and wavenumber cutoff values were then calculated based on A ₁₃₂ and the dispersive work of adhesion obtained from contact angles. A geometric average approximation, H _0?CVL ?=?(H _0?CVC H _0?LVL )^1/2, holds for the cutoff separation distances obtained for carbon-vacuum-liquid (CVL), carbon-vacuum-carbon (CVC) and liquid-vacuum-liquid (LVL) equilibrium configurations. The linear dependence found for A _CVL, A _CLC and A _CLV values as a function of A _CVC, for each liquid, allows predictive relationships for Hamaker energies (in any configuration) using experimental determination of the dispersive component of the surface tension, \( {\gamma}_{CV}^d \), and a guess value of the cutoff distance H _0?CVC of the solid.

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Graphical Abstract

     

Spin-precession-induced currents through ferromagnet/nanomagnet/superconductor junctions

The spin-precession-induced current through ferromagnet/nanomagnet/superconductorjunctions is investigated by using the nonequilibrium Green’s function method. It is foundthat the charge current I _c for the spinprecession frequency ω less than the energy gap Δ onlyarises from the equal-spin Andreev reflection, which is independent of the spinpolarization p of the ferromagnetic lead, while that forω > Δ mainly originates from the quasiparticle’scontribution. Both equal-spin AR and quasiparticle scattering processes contribute to thespin current I _s and the quasiparticlescattering process plays a dominant role. WhileI _c forω < Δ can be enhanced by the spin polarizationp, I _s decreases withp. These features may be of interest for ongoing experiments in thefield of molecular spintronics.     

A first-principle study on the phase transition,electronic structure,and mechanical properties of three-phase ZrTi<Subscript>2</Subscript> alloy under high pressure*

We employed density-functional theory (DFT) within the generalized gradient approximation(GGA) to investigate the ZrTi₂ alloy, and obtained its structural phase transition,mechanical behavior, Gibbs free energy as a function of pressure, P-V equation of state,electronic and Mulliken population analysis results. The lattice parameters andP-V EOS for α, β and ω phases revealed by ourcalculations are consistent with other experimental and computational values. The elasticconstants obtained suggest that ω-ZrTi₂ and α-ZrTi₂ are mechanically stable, and that β-ZrTi₂ is mechanically unstableat 0 GPa, but becomes more stable with increasing pressure. Our calculated resultsindicate a phase transition sequence of α → ω → β forZrTi₂. Both thebulk modulus B and shear modulus G increase linearly withincreasing pressure for three phases. The G/B values illustrated goodductility of ZrTi₂alloy for three phases, with ω<α<β at0 GPa. The Mulliken population analysis showed that the increment of d electron occupancystabilized the β phase. A low value for B '₀ is the feature of EOS for ZrTi₂ and this softness in the EOS isrepresentative of pressure induced s-d electron transfer.     

Messung derL-Auger-, Fluoreszenz- und Coster-Kronig-Ausbeuten von Gold

An apparatus is described, with which, for the first time, the spectra of Augere-lectrons and of X-rays, produced by the impact of electrons, were measured simultaneously. The electron spectrometer was a magnetic 180°-spectrometer with a half-width of 0·5%. The X-ray spectrometer was a NaJ-crystal with a photomultiplier. The electron- and the X-rays were produced in metallic foils of a thickness of 50 Å by the impact of 55-keV-electrons. The knownK-fluorescence-yields of copper and selenium were used to determine the various yields for theL-shells of gold. TheL-fluorescence-yields areω _L1 =0·08±0·01;ω _L2 =0·26±0·03;ω _L3 =0·24±0·02.     

Photoionization of the Xe atom and Xe@C<Subscript>60</Subscript> molecule

Photoionization of the Xe atom and Xe@C₆₀ molecule have been studied usingthe random phase approximation with exchange (RPAE) method. The Xe atom was described byrelaxed orbitals including overlap integrals. The C₆₀ fullerene has beenrepresented by an attractive short range spherical well with potentialV(r), given byV(r) =  ?V ₀ forr _i  < r < r _o ,otherwise V(r) = 0 wherer _i andr _o are respectively, the inner and outerradii of the spherical shell. The time independent Schrödinger equation was solved usingboth regular and irregular solutions and the continuous boundary conditions atr _i andr _o . The results demonstrate improvementto previous calculations for both the Xe atom and Xe@C₆₀ molecule and comparevery well with the recent experimental data.     

Variable Temperature Single Crystal EPR Studies of Cu(II) in Dipotassium Diaquabis(Malonato-<Emphasis Type="Italic">κ</Emphasis><Superscript>2</Superscript><Emphasis Type="Italic">O,O</Emphasis>′) Nickelate Dihydrate: An Example of Contaminated Ground State

Single crystal X-band electron paramagnetic resonance (EPR) studies on divalent copper ions embedded in dipotassium diaquabis(malonato-κ ² O,O′) nickelate dihydrate have been performed at 300, 123 and 77 K to understand the nature of Jahn–Teller distortion in the paramagnetic host lattice. The angular variation of the EPR spectra reveals the presence of two sites, with one site not showing hyperfine resolution even at 77 K. The spin-Hamiltonian parameters of this six-coordinated Cu(II) ion, evaluated from EPR spectra at various temperatures, are:

• 300 K: g ₁₁ = 2.125, g ₂₂ = 2.118, g ₃₃ = 2.290, no copper hyperfine resolution
• 123 K: g ₁₁ = 2.229, g ₂₂ = 2.113, g ₃₃ = 2.319 and A ₁₁ = 5.02, A ₂₂ = 3.82, A ₃₃ = 6.87 mT
• 77 K: g ₁₁ = 2.224, g ₂₂ = 2.114, g ₃₃ = 2.324 and A ₁₁ = 5.32, A ₂₂ = 3.90, A ₃₃ = 7.06 mT

respectively. The low value observed for A ₃₃ at 123 and 77 K has been explained by assuming a ground state \({\text{d}}_{{x^{2} - y^{2} }}\) wave function for Cu(II) ions, contaminated with the excited state \({\text{d}}_{{z^{2} }}\). From the temperature dependence of the EPR spectra, the Cu(II) ions can be considered as a static Jahn–Teller system, with contaminated ground state. The admixture coefficients and bonding parameters have also been calculated by combining EPR and optical data. The EPR spectrum of powder sample confirms single crystal data.

     

A Variable Temperature X- and W-Band EPR Study of Fe-Doped SiCN Ceramics Annealed at 1000, 1100, and 1285 °C: Dangling Bonds,Ferromagnetism and Superparamagnetism

Polymer-derived SiCN ceramics, annealed (also referred to as pyrolyzed) at 1000, 1100, and 1285 °C, and doped with Fe(III) acetylacetonate, are investigated by electron paramagnetic resonance (EPR) from 4 to 120 K at X-band (9.425 GHz). In addition, the SiCN ceramic, annealed at 1100 °C, was studied by EPR at 300 K at W-band (93.96 GHz). There was observed a significant increase in EPR linewidth due to dangling bonds (g = 2.001) below 20 K at X-band. The low-field X-band FMR line (g ≈ 12) indicated the presence of ferromagnetic Fe₅Si₃ crystallites. There were found two EPR lines due to carbon-related dangling bonds: (1) those present as defects on the surface of the free-carbon phase (as sp² carbon-related dangling bonds with g = 2.0011) and (2) those present within the bulk of carbon phase (as sp³ carbon-related dangling bonds with g = 2.0033). On the other hand, the intense low-field EPR signal observed at X-band was not observed at W-band. As well, there was observed splitting of the single broad EPR signal observed at g = 2.05 at X-band into two signals at W-band at g = 1.99 and g = 2.06, due to two different Fe-containing superparamagnetic nanocrystallites. Two new EPR signals, not observed at X-band, were observed at W-band, namely at g = 2.28 and g = 3.00, which are also due to g_∥ of these superparamagnetic nanocrystallites.     

Ferrimagnetic nanoparticles for self-controlled magnetic hyperthermia

Based on the Heisenberg model including single-site uniaxial anisotropy and using aGreen’s function technique we studied the influence of size and composition effects on theCurie temperature T _C , saturationmagnetization M _S and coercivityH _C of spherical nanoparticles with astructural formulaM e _1?x Zn _x Fe₂O₄,Me = Ni, Cu, Co, Mn. It is shown that for x = 0.4–0.5and d = 10–20 nm these nanoparticles have aT _C  = 315 K and are suitable for aself-controlled magnetic hyperthermia.     

Expanding Domain Limit for Incompressible Fluids in the Plane

The general class of problems we consider is the following: Let Ω ₁ be a bounded domain in \({\mathbb{R}^d}\) for d ≥ 2 and let u ⁰ be a velocity field on all of \({\mathbb{R}^d}\) . Suppose that for all R ≥ 1 we have an operator \({\mathcal{T}_R}\) that projects u ⁰ restricted to RΩ ₁ (Ω ₁ scaled by R) into a function space on RΩ ₁ for which the solution to some initial value problem is well-posed with \({\mathcal{T}_{R}u^0}\) as the initial velocity. Can we show that as R → ∞ the solution to the initial value problem on RΩ ₁ converges to a solution in the whole space? We answer this question when d  =  2 for weak solutions to the Navier-Stokes and Euler equations. For the Navier-Stokes equations we assume the lowest regularity of u ⁰ for which one can obtain adequate control on the pressure. For the Euler equations we assume the lowest feasible regularity of u ⁰ for which uniqueness of solutions to the Euler equations is known (thus, we allow “slightly unbounded” vorticity). In both cases, we obtain strong convergence of the velocity and the vorticity as R → ∞ and, for the Euler equations, the flow. Our approach yields, in principle, a bound on the rates of convergence.     

The dielectric constant of liquid metals

The dielectric constant of a liquid metal is calculated with the temperature Green's functions technique in the frequency rangeω _P Ω?ξ ₀ andΩ ξ ₀, whereξ ₀ is the resistivity relaxation frequency, andω _P the plasma frequency. The electron scattering is described in the Born approximation using the empirical dynamical structure factor ofVan Hove and a screened electron-ion pseudopotential. At low frequencies (?Ω ?_F=Fermi energy) the result can be identified with Drude's classical formula introducing an effective number of electrons per ion. For?Ω～?_F, however, the result differs in form.     

On the Negative Spectrum of the Two-Dimensional Schrödinger Operator with Radial Potential

For a two-dimensional Schrödinger operator H _{α V}  = ?Δ ?αV with the radial potential V(x) = F(|x|), F(r) ≥ 0, we study the behavior of the number N _?(H _{α V} ) of its negative eigenvalues, as the coupling parameter α tends to infinity. We obtain the necessary and sufficient conditions for the semi-classical growth N _?(H _{α V} ) = O(α) and for the validity of the Weyl asymptotic law.     

Synthesis and characterization of Ce-doped Sm<Subscript>2</Subscript>CuO<Subscript>4 + <Emphasis Type="Italic">δ</Emphasis></Subscript> cathode for IT-SOFC applications

Single-phase solid solutions of Sm_2 ? x Ce _x CuO_4 + δ (0.05 ≤ x ≤ 0.20) with tetragonal structure are synthesized using acetate combustion followed by sintering at 1373 K for 10 h. X-ray powder diffraction and transmission electron microscopy studies confirmed the formation of solid solution in a single phase. Maximum conductivity (σ = 96.0 ± 0.5 S cm^?1 at 973 K) giving composition Sm_1.90Ce_0.10CuO₄ offers the minimum activation energy (E _a = 0.32 ± 0.004 eV) among all prepared compositions. Lowest cathode polarization resistance (R _p = 3.92 ± 0.07 Ω cm² at 973 K) and activation energy (E _a = 1.12 ± 0.03 eV) values across the measured temperature range are obtained for Sm_1.90Ce_0.10CuO₄. The impedance data fitted well to the Gerischer model indicates that a chemical-electrochemical-chemical-type reaction occurred at the mixed electronic-ionic conducting cathode.     

Solar system constraints on asymptotically flat IR modified Hořava gravity through light deflection

In this paper, we study the motion of photons around a Kehagias–Sfetsos (KS) black hole and obtain constraints on IR modified Ho?ava gravity without cosmological constant (~Λ _W ). An analytic formula for the light deflection angle is obtained. For a propagating photon, the deflection angle δφ increases with large values of the Ho?ava gravity parameter ω. Under the UV limit \({\omega \longrightarrow \infty}\), deflection angle reduces to the result of usual Schwarzschild case, 4GM/R. It is also found that with increasing scale of astronomical observation system the Ho?ava–Lifshitz gravity should satisfy |ω M ²| > 1.1725 × 10^?16 with 12% precision for Earth system, |ω M ²| > 8.27649 × 10^?17 with 17% precision for Jupiter system and |ω M ²| > 8.27650 × 10^?15 with 0.17% precision for solar system.     

Der Grundzustand der Urfermionen im Gitterraum

The energy of the Dirac sea of interacting urfermions in a lattice space withZ ³ points is calculated using Heisenberg's Hamiltonian and a two-particle approximation which is a variational calculation with the test function ¦?〉=e ⁱη¦D ₀〉; ¦D ₀〉 is the Dirac sea without interaction,η=(ψ ^° ψ) a bilinear expression of the urfermion creation and annihilation operators. The same result is obtained by a BCS-calculation. Beyond that, we derive simple lower and upper bounds for the energy. Excited states are considered consisting of a particle-antiparticle pair with the energyE=2√ω ²+M ². The massM and the interaction constantW are connected by the equation (4W)^?1=Z ^?3∑(ω ²+M ²)^?1/2. For usual masses 4W～√Z/1 (1 a nuclear length). Methods are discussed to improve the results.     

On the energy transport velocity in a dissipative medium

An exact definition of the group velocity v _g is proposed for a wave process with arbitrary dispersion relation ω = ω′(k) + iω″(k). For the monochromatic approximation, a limit expression v _g (k) is obtained. A condition under which v _g (k) takes the form of the Kuzelev–Rukhadze expression [1] dω′(k)/dk is found. In the general case, it appears that v _g (k) is defined not only by the dispersion relation ω(k), but also by other elements of the initial problem. As applied to the dissipative medium, it is shown that v _g (k) defines the field energy transfer velocity, and this velocity does not exceed thee light speed in vacuum. An expression for the energy transfer velocity is also obtained for the case where the dispersion relation is given in the form k = k′(ω) + ik″(ω) which corresponds to the boundary problem.     

The Boundary Control Approach to the Titchmarsh-Weyl <Emphasis Type="Italic">m</Emphasis>–Function. I. The Response Operator and the <Emphasis Type="Italic">A</Emphasis>–Amplitude

We link the Boundary Control Theory and the Titchmarsh-Weyl Theory. This provides a natural interpretation of the A?amplitude due to Simon and yields a new efficient method to evaluate the Titchmarsh-Weyl m?function associated with the Schrödinger operator H = ?? _x ²  + q(x) on L ₂(0, ∞) with Dirichlet boundary condition at x = 0.     

Komar energy and Smarr formula for noncommutative inspired Schwarzschild black hole

We calculate the Komar energy E for a noncommutative inspired Schwarzschild black hole. A deformation from the conventional identity E = 2ST _H is found in the next to leading order computation in the noncommutative parameter θ (i.e. \({\mathcal{O}(\sqrt{\theta}e^{-M^2/\theta})}\)) which is also consistent with the fact that the area law now breaks down. This deformation yields a nonvanishing Komar energy at the extremal point T _H  = 0 of these black holes. We then work out the Smarr formula, clearly elaborating the differences from the standard result M = 2ST _H , where the mass (M) of the black hole is identified with the asymptotic limit of the Komar energy. Similar conclusions are also shown to hold for a deSitter–Schwarzschild geometry.     

A Liouville-type Theorem for Schrödinger Operators

In this paper we prove a sufficient condition, in terms of the behavior of a ground state of a symmetric critical operator P ₁, such that a nonzero subsolution of a symmetric nonnegative operator P ₀ is a ground state. Particularly, if P _j : = ?Δ + V _j , for j = 0,1, are two nonnegative Schrödinger operators defined on \(\Omega\subseteq \mathbb{R}^d\) such that P ₁ is critical in Ω with a ground state φ, the function \(\psi\nleq 0\) is a subsolution of the equation P ₀ u = 0 in Ω and satisfies \(\psi_+\leq C\varphi\) in Ω, then P ₀ is critical in Ω and \(\psi\) is its ground state. In particular, \(\psi\) is (up to a multiplicative constant) the unique positive supersolution of the equation P ₀ u = 0 in Ω. Similar results hold for general symmetric operators, and also on Riemannian manifolds.     

Zero-sound branches in asymmetric nuclear matter

A polarization operator constructed in the random phase approximation is used to obtain zero-sound excitations in isospin asymmetric nuclear matter (ANM). Two families of the complex solutions ω_sτ(k),τ= p,n are presented. The imaginary part of the solutions corresponds to the damping of the collective mode due to its overlapping with the particle-hole modes and the subsequent emission of a proton (ω_sp(k)) or a neutron (ω_sn(k)). The dependence of the solutions on the asymmetry parameter is studied.