Spin-resolved correlations in the warm-dense homogeneous electron gas

We have studied spin-resolved correlations in the warm-dense homogeneous electron gas by determining the linear density and spin-density response functions, within the dynamical self-consistent mean-field theory of Singwi et al. The calculated spin-resolved pair-correlation function g _{σ σ′}(r) is compared with the recent restricted path-integral Monte Carlo (RPIMC) simulations due to Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)], while interaction energy E _int and exchange-correlation free energy F _xc with the RPIMC and very recent ab initio quantum Monte Carlo (QMC) simulations by Dornheim et al. [Phys. Rev. Lett. 117, 156403 (2016)]. g _↑↓(r) is found to be in good agreement with the RPIMC data, while a mismatch is seen in g _↑↑(r) at small r where it becomes somewhat negative. As an interesting result, it is deduced that a non-monotonic T-dependence of g(0) is driven primarily by g _↑↓(0). Our results of E _int and F _xc exhibit an excellent agreement with the QMC study due to Dornheim et al., which deals with the finite-size correction quite accurately. We observe, however, a visible deviation of E _int from the RPIMC data for high densities (~8% at r _s = 1). Further, we have extended our study to the fully spin-polarized phase. Again, with the exception of high density region, we find a good agreement of E _int with the RPIMC data. This points to the need of settling the problem of finite-size correction in the spin-polarized phase also. Interestingly, we also find that the thermal effects tend to oppose spatial localization as well as spin polarization of electrons.     

An approximate expression for the Wigner-Kirkwood ℏ4 quantum correction to the pair distribution function in a one-component plasma

We propose an accurate approximate expression for the exact ℏ⁴ quantum correction to the pair distribution function g₂^q(r₁₂) that we have derived recently in an OCP using Wigner-Kirkwood ℏ² expansion. Our expression, depending only the classical pair distribution function g₂^c(r₁₂), reproduces the behavior of Wigner-Kirkwood g₂^q(r₁₂) at order ℏ⁴, at small, intermediate and large r₁₂.     

Extracting d-orbital occupancy from magnetic Compton scattering in bilayer manganites

We consider the shape of the magnetic Compton profile (MCP), J_mag(p_z), in La_1.2Sr_1.8Mn₂O₇ for momentum transfer p_z along the [110] direction and the associated reciprocal form factor B(r) defined by taking the one-dimensional Fourier transform of J_mag(p_z). B(r) is shown to contain a prominent dip at r≈1 Å, where the minimum value B_min of B(r) can be related to the occupancies of the e_g orbitals of dx²−y² and d3z²−r² symmetry in the system. We illustrate our procedure in detail by analyzing the measured MCP at 5 K and the MCP computed within the framework of the local spin density approximation (LSDA) and comment on the differences between the measured and computed e_g occupancies as a reflection of the limitations of the LSDA in treating electron correlation effects.     

On the normalization of the Gamov resonant wave function in the configuration space

The regularization of the normalization integral for the resonant wave function, proposed by Zeldovich, is valid only when |Req _res| > |Imq _res|. A new normalization procedure is proposed and implemented, which is valid when this condition fails. First, an arbitrarily normalized vertex function g(k) is calculated using the formula with the potential V(r) in the integrand. This Fourier integral converges for a potential with the asymptotics V(r) → constr ^?n exp(?μr) if |Imq _res| < μ/2. Then the function g(k) is normalized using the generalized normalization rule, which is independent of the resonance pole position. The proposed method is approved by the example of calculation for a virtual triton.     

E.S.R. evidence for the planarity of the t-butyl radical

Monte Carlo calculations are reported for the radial distribution function g ₂(r; λ) of a fluid in which the intermolecular pair potential is [u ^ref(r) + λu ^p(r)], u ^ref(r) being the Weeks-Chandler-Andersen (WCA) reference fluid, and [u ^ref(r) + u ^p(r)] being the Lennard-Jones (6, 12) fluid. The calculations are performed for λ values in the range 0 to 1, at the state condition ρσ³ = 0·80, kT/ε = 0·719. It is shown that at high densities the perturbation expansion of g ₂(r; λ = 1) about g ₂(r; λ = 0) is rapidly convergent, but that the corresponding expansion for y ₂(r; λ) = exp [βu(r; λ)] × g ₂(r; λ) is not. In addition Monte Carlo estimates of the individual terms that contribute to the first-order perturbation term, (?g ₂/?λ)_λ=0, are presented. It is shown that these terms are individually large, but that (?g ₂/?λ)_λ=0 is small because there is strong cancellation between the various terms. Consequently, the calculation of (?g ₂/?λ)_λ=0 is highly sensitive to the approximation used to evaluate the individual terms.     

A theorem on the order of levels in confining potentials

We prove that in a two-body, non-relativistic system interacting via a potential V = ?g²/r + V_c(r), where V_c is a confining potential non-singular at the origin, the 2S level is above the 2P level if V_c satisfies the following sufficient condition: This covers the well-known cases of linear potentials or harmonic oscillator potentials, which were considered in charmonium models, but also more generally, for instance, V_c(r) = r^α, α >0.     

A formulation of the triplet correlation function in the Born-Green-Yvon equation

A new formulation of the triplet correlation function g⁽³⁾(r₁₂, r₂₃, r₃₁) in the Born-Green-Yvon equation is presented and the correction terms to the superposition approximation of Kirkwood are determined from the hard-sphere solution of the equation obtained.     

Comments on the presence of a peak in the static structure factor of an electron liquid

Emphasis is laid on the fact that the peak in the static structure factor S(k) observed in a recent experiment at k≈2k_F for conduction electrons in beryllium agrees well with the one predicted by us theoretically some time back. The error in the calculation of the pair correlation function g(r) using the experimental data on S(k) is pointed out. The position of the peak obtained in our g(r) clearly indicates that the effect of electron correlation is to condense into a Wigner lattice at a distance equal to the average interparticle separation rather than making a Mott type transition to an atomic-like state.     

Phase Behavior of Bow-Shaped Hard Particles in Two Dimensions

The phase behavior of a two-dimensional hard-particle model is studied via Monte Carlo simulations using the grand canonical, the isobaric and the canonical ensembles. This model consists of a three-segmented line whose geometry resembles a bow shape. The model reduces to some limiting cases: hard needles and bent-core particles. Manipulating the molecular parameters, a variety of molecular shapes were generated. As a result, several liquid crystalline structures like nematic and tetratic were obtained. Additionally, there are some other regions where the molecules form curvilinear paths. As the density increases, the formation of clusters of two or more particles is observed, producing assemblies with different shapes depending on the particular values of the molecular parameters. One interesting example is when the clusters have chiral features despite the particles are achiral. The two-dimensional tetratic, nematic and polar order parameters as well as the orientational correlation functions g ₂(r ^?) and g ₄(r ^?) and the distribution functions g _∥ and g _⊥ were calculated to describe the resulting mesophases. Besides this, the Gibbs ensemble was used to investigate some cases where indications of first-order phase transitions appeared. The mesophases diagrams are also reported.     

The harmonic force field and ground-state average structure of allene

Existing spectroscopic data for allene-H₄, -D₄, and -1,1-D₂ are improved and augmented by gas-phase Raman and solid-phase infrared studies. A number of ¹³C vibration frequencies are identified in natural abundance by each technique. A total of 58 input data enable 22 of the 23 force field parameters to be determined, the ¹³C frequency shift data removing the ambiguity of choice between two sets of A₁ and B₂ species force constants. The remaining interaction force constant is constrained to the predicted ab initio value of Botschwina and Pulay. The force field is used to determine the ground-state average (r_z) structure of allene. Observed trends in the H-D isotopic effects on the r_z structures of ethylene, allene, and ketene are in accordance with those expected.     

Anomalous X-ray scattering studies on superionic glassy (As2Se3)-(AgX) systems (X = halides)

Anomalous X-ray scattering experiments for glassy room-temperature superionic conductors (As₂Se₃)_0.4 (AgI)_0.6 and (As₂Se₃)_0.4(AgBr)_0.6 were performed close to the As, Se, Ag, and Br K edges using a third-generation synchrotron radiation facility, ESRF. The differential structure factors, Δ_iS(Q), were obtained from detailed analyses, indicating that Δ_AsS(Q) and Δ_SeS(Q) of both the glassy superionic semiconductors are similar to those of glassy As₂ Se₃ except the prepeak in Δ_SeS(Q). The Δ_AgS(Q) spectrum of (As₂Se₃)_0.4 (AgI)_0.6 looks molten salt-like. However, the Δ_Ag S(Q) of (As₂Se₃)_0.4(AgBr)_0.6 glass have quite different features from that of (As₂Se₃)_0.4 (AgI)_0.6 glass in the low Q range, and the Δ_BrS(Q) has even a pre-shoulder around 13 nm^? 1 unlike molten salts. In the differential pair distribution functions Δ_ig(r) obtained from the Fourier transforms of Δ_iS(Q), the first peaks of Δ_Asg(r) and Δ_Seg(r) show no correlation with those of Δ_Agg(r) and Δ_Brg(r), and vice versa. From these results, it can be concluded that a pseudo-binary mixture of the As₂Se₃ network matrix and AgX-related ionic conduction pathways is a good structural model for these superionic glasses. Differences between the AgBr- and AgI mixtures were found in the second-neighbor structures around the Ag atoms, which may reflect those in the crystal structures of the AgX salts.     

Infrared laser magnetic resonance (LMR) spectroscopy of NO2 (ν2) with a CO2 laser

The infrared laser magnetic resonance spectra for the ν₂ band of NO₂ were observed by using a CO₂ laser. High-K vibration-rotation transitions from ^rR₆(N) to ^rR₁₁(N) (v₂ = 1 ← 0) were observed. The analysis yielded some molecular parameters including two g factors for the excited vibrational state (v₂ = 1).     

Embedding theorem for weighted Sobolev classes on a John domain with weights that are functions of the distance to some h-set

Let Ω be a John domain, let Γ ? ?Ω be an h-set, and let g and v be weights on Ω that are distance functions to the set Γ of special form. In the paper, sufficient conditions are obtained under which the Sobolev weighted class W _p,g ^r (Ω) is continuously embedded in the space L _q,v (Ω). Moreover, bounds for the approximation of functions in W _p,g ^r (Ω) by polynomials of degree not exceeding r ? 1 in L _q,v ( $\tilde \Omega $ ) are found, where $\tilde \Omega $ is a subdomain generated by a subtree of the tree T defining the structure of Ω.     

Electron paramagnetic resonance and photoluminescence properties of α-Al2O3:Cr3+ phosphors

The red emitting Cr³⁺ activated α-Al₂O₃ powder phosphor has been prepared by easy combustion reactions from mixed metal nitrate reactants and urea with ignition temperatures of 500 °C. The as-synthesized powder was characterized by X-ray diffraction, scanning electron microscopy, and Fourier-transform infrared techniques. The X-ray diffraction pattern reveals that the phosphor crystallized in the hexagonal α-Al₂O₃ phase directly from the combustion reaction. The EPR spectrum exhibits an intense resonance signal with effective g value at g=3.33 along with a few weak resonance signals with effective g values at g=13.7, 2.34, 1.95, 1.49, and 1.26. The spin concentration (N) and its paramagnetic susceptibility (χ) have been evaluated. The excitation spectrum consists of two broad intense bands at 415 nm and 555 nm and are assigned to ⁴A_2g (F)→⁴T_1g (F) and ⁴A_2g (F)→⁴T_2g (F) transitions, respectively. The intense fluorescence peak around 691 nm is attributed to ²E _g →⁴A_2g transition of Cr³⁺ ion. By correlating EPR and optical data, the crystal field splitting parameter (Dq), Racah inter-electronic repulsion parameter (B) have been evaluated and discussed. The EPR and optical studies reveal that Cr³⁺ ions are occupying in Al³⁺ sites in octahedral coordination.     

Perturbation theory for the radial distribution function

Perturbation theory is used to consider expansions for the radial distribution function, g ₂(r), of a fluid with a soft core. We consider the Lennard-Jones (12, 6) potential and divide it into repulsive and attractive regions. In the repulsive region we expand the function exp (β u(r))g ₂(r) about a hard sphere value. For the first-order contribution of the attractive region we consider a simple approximation to the exact analytical expression. The resulting g ₂(r) is accurate at densities below about ρσ ³=0·5.     

Sur l'evolution des proprietes physiques de la perovskite GdCoO3 entre 77 et 1200 K

GdCoO₃, which has the GdFeO₃ structure, has been studied between 77 and 1200 K by D.T.A., X-ray diffraction, magnetic susceptibility, electric conductivity and thermoelectric power. All properties observed, although different from those of LaCoO₃, fit with the corresponding Goodenough localized electron model. With rising temperature cobalt ions pass progressively from a low-spin Co^III(t⁶_2ge_g⁰) state to a Co³⁺(t⁴_2ge_g²) high-spin state.     

Implicit finite-size effects in computer simulations

The influence of periodic boundary conditions (implicit finite-size effects) on the anisotropy of pair correlations in computer simulations is studied for a dense classical fluid of pair-wise interacting krypton atoms near the triple point. Molecular dynamics simulation data for the pair distribution function g _N(r) ≡ g _N(r, θ, ?) N-particle systems, as a function of radial distance r, polar angle θ, and azimuthal angle ?, are compared directly with corresponding theoretical predictions [L. R. Pratt and S. W. Haan, J. Chem. Phys. 74, 1864 (1981)]. For relatively small systems of N = 60, 80, and 108 atoms, significant angular variation is observed, which is qualitatively, and in several cases quantitatively, well predicted by theory. Finite-size corrections to the spherically-averaged radial distribution function g _N(r), however, are found to be comparable to random statistical errors for runs of 10⁵ time steps.     

Embedding theorem for weighted Sobolev classes with weights that are functions of the distance to some h-set

The paper continues the first part (Russ. J. Math. Phys. 20 (3), 360–373). Let Ω be a John domain, let Γ ? ?Ω be an h-set, and let g and υ be weights on Ω that are distance functions to the set Γ of special form. In the paper, sufficient conditions are obtained under which the Sobolev weighted class W _p,g ^r (Ω) is continuously embedded in the space L _q,v (Ω). Moreover, bounds for the approximation of functions in W _p,g ^r (Ω) by polynomials of degree not exceeding r ? 1 in L _q,v ( $\tilde \Omega $ ) are found, where $\tilde \Omega $ is a subdomain generated by a subtree of the tree T defining the structure of Ω.     

States on the current algebra

We introduce the field algebra Σ$\text{D}$(M;ⁿ?ⁿ$\text{g}$) associated with the current algebra $\text{D}$_r(M;$\text{g}$) for the Lie algebra $\text{g}$ over physical space M. The Heisenberg magnet model is generalized to this continuum. It is shown that the Hamiltonian can be given meaning as implementing a derivation of the field algebra in certain representations.We introduce new representations of the current algebra. For example, if G = SU(2), a representation in L²(R³)?³ is [σ(?)F]^j = ε^jkl?_kψ_l for (?_k) = ? in $\text{D}$_r(M;$\text{g}$)(ψ_l = F. This has cyclic subrepresentations with prime parts.