Majority-vote model with different agents

We consider the majority-vote model with noise in a network of social interactions for a system with two classes of individuals, class σ and class τ. For the two-agent model each class has its own dynamics, with individuals of σ class being influenced by neighbors of both classes, while the individuals of type τ are influenced only by neighbors of that class. We use Monte Carlo simulations and finite-size scaling techniques to estimate the critical properties of the system in the stationary state. The calculated values of the critical noise parameters, and , allow us to identify five distinct regions in the phase diagram on the q_τ-q_σ plane. The critical exponents for each class are the same and we conclude that the present model belongs to the same universality class as the two-dimensional Ising model.     

Equilibrium structure in the presence of internal rotation: A case study of cis-methyl formate

The Born-Oppenheimer (BO) equilibrium molecular structure () of cis-methyl formate has been determined at the CCSD(T) level of electronic structure theory using Gaussian basis sets of at least quadruple-ζ quality and a core correlation correction. The quadratic, cubic and semi-diagonal quartic force field in normal coordinates has also been computed at the MP2 level employing a basis set of triple-ζ quality. A semi-experimental equilibrium structure () has been derived from experimental ground-state rotational constants and the lowest-order rovibrational interaction parameters calculated from the ab initio cubic force field. To determine structures, it is important to start from accurate ground-state rotational constants. Different spectroscopic methods, applicable in the presence of internal rotation and used in the literature to obtain “unperturbed” rotational constants from the analysis and fitting of the spectrum, are reviewed and compared. They are shown to be compatible though their precision may be different. The and structures are in good agreement showing that, in the particular case of cis-methyl formate, the methyl torsion can still be treated as a small-amplitude vibration. The best equilibrium structure obtained for cis-methyl formate is: r(C_m-O) = 1.434 Å, r(O-C_c) = 1.335 Å, r(C_m-H_s) = 1.083 Å, r(C_m-H_a) = 1.087 Å, r(C_c-H) = 1.093 Å, r(CO) = 1.201 Å, ∠(COC) = 114.4°, ∠(CCH_s) = 105.6°, ∠(CCH_a) = 110.2°, ∠(OCH) = 109.6°, ∠(OCO) = 125.5°, and τ(H_aCOC) = 60.3°. The accuracy is believed to be about 0.001 Å for the bond lengths and 0.1° for the angles.     

Calorimetric and single crystal X-ray study of the phase transition of (PyH)2PdCl4

Polymorphic transition of pyridinium tetrachloropalladate(II) was investigated by heat capacity measurements and by single crystal X-ray structural analysis. A large λ-type anomaly was detected at 240 K in the temperature dependence of the heat capacity. The low-temperature phase (LTP) belongs to the triclinic space group with a=6.856(1), b=7.293(1), c=7.721(1) Å, α=75.180(2)°, β=71.081(2)°, γ=81.109(3)° at 100 K, and the high-temperature phase (HTP) to the same space group with a=7.217(2), b=7.470(2), c=7.880(2) Å, α=73.438(3)°, β=65.195(3)°, γ=82.727(4)° at 293 K. The pyridinium cations are ordered antiferroelectrically in LTP. In HTP, however, an orientational disorder of the cation was observed. The energy difference between potential wells for the reorientation of pyridinium ion in HTP is discussed referring to the results of the present single crystal X-ray and heat capacity as well as the previous ¹H NMR measurements. A five-site disorder model is shown to be consistent with both of the observations of ¹H NMR and X-ray study.     

Structural and vibrational studies of anilinium nitrate

The crystals of anilinium nitrate, , were obtained by slow evaporation of an aqueous solution. The crystals belong to the Pbca (no. 61) space group of orthorhombic system, Z=8, a=10.158(2), b=9.277(2), c=16.177(3) Å. Positively charged anilinium cations and anions are present in the structure. Powder FT IR and FT Raman spectra for normal and deuterated samples are discussed with respect to the crystal structure. DSC measurements do not indicate clearly on the occurrence of phase transition in the temperature region 113-293 K.     

High-resolution FTIR and MMW study of the v4 = 2 (A1, E) excited state of NF3 near 985 cm: the axial ground state rotational constants derived by the “loop-method”

The two substates v₄ = 2⁰ (A₁, 983.702 cm⁻¹) and v₄ = 2^±2 (E, 986.622 cm⁻¹) of the oblate symmetric top molecule, ¹⁴NF₃, have been studied by high-resolution (2.5 × 10⁻³ cm⁻¹) infrared spectroscopy of the overtones and 2ν₄ − ν₄ hot bands. Transitions of the overtone, the hot band, and the previously measured fundamental band were combined to yield 585 ground state combination differences differing in K by ±3, with K_max = 36. Using the “loop-method,” a fit (standard deviation σ = 0.320 × 10⁻³ cm⁻¹) provided a complete set of the hitherto not experimentally known axial ground state constants. In units of cm⁻¹ these have the following values: . Upper state parameters were determined using a vibrationally isolated model. Considering l (2, 2) and l (2, −1) interactions between the v₄ = 2⁰ and v₄ = 2^±2 substates and effects accounting for the l (4, −2) interactions within the kl = −2 levels, 25 upper state parameters were obtained by fitting 2747 IR data (1842 transitions, 905 deduced energies, J_max = 42, K_max = 39) with σ_IR = 0.353 × 10⁻³ cm⁻¹. Moreover, millimeter-wave spectroscopy furnished 86 transitions (J_max = 16, K_max = 13) measured on the v₄ = 2 excited state. A merged fit, refining 24 parameters using the described model gave σ_IR = 0.365 × 10⁻³ cm⁻¹ andσ_MMW = 0.855 × 10⁻⁶ cm⁻¹ (26 kHz). The anharmonicity constants (in cm⁻¹) are x₄₄ = −0.84174 (2) and g₄₄ =  + 0.73014 (1). In addition to this model, the D, Q, and L reductions of the rovibrational Hamiltonian were tested. Standard deviations σ_IR = 0.375 × 10⁻³ cm⁻¹ and σ_MMW = 0.865 × 10⁻⁶ cm⁻¹ were obtained for both D and L reductions, and σ_IR = 0.392 × 10⁻³ cm⁻¹ and σ_MMW = 0.935 × 10⁻⁶ cm⁻¹ for Q reduction. The unitary equivalence of the majority of the 18 tested relations between the derived parameters was satisfactorily fulfilled. This confirms that the v₄ = 2 excited vibrational state can be considered in reasonable approximation to be isolated.     

Diffusion behaviour of Nb in yttria-stabilized zirconia single crystals: A SIMS, AFM and X-ray reflectometry investigations

Using secondary ion mass spectrometry (SIMS) we have investigated the concentration vs. depth profile of Nb, thermally diffused into (1 0 0)-oriented yttria-stabilized zirconia (YSZ) single crystal substrates. The surface morphology of Nb films and YSZ substrates was analyzed using atomic force microscopy (AFM). The structural disorder and the interface configuration of the samples were investigated by X-ray reflectometry (XRR). Two kinds of substrates were used: as-received (AR) and reduced (R) ones. The R-substrates were obtained by thermal annealing of AR-substrates in air for 2 h at 1250 °C. The bulk diffusion coefficients D_T in the temperature range of 780-1000 °C, activation energy Q, and the pre-exponential factor, D₀, have been obtained for Nb in YSZ. For the AR single crystals, the results can be well represented by the expression:

     

Gas-phase detection of discharge-generated DSOD

We report the first spectroscopic detection of perdeuterated 1-oxadisulfane, DSOD, generated in a radio-frequency plasma of D₂S and D₂O. The chain molecule DSOD produces a perpendicular-type spectrum, with well-known spectral features encountered in previous studies of geometrically related molecules, such as compact Q-branches, which are clearly recognizable. The arrangement of the transitions shaping the Q-branches usually provides sufficient proof for a clear-cut detection of a chain molecule such as DSOD. Guided by quantum chemical calculations, we have located the band center of the -branch of DSOD in the frequency region near 466.5 GHz using the Cologne terahertz spectrometer. This -branch displays both b- and c-type spectra, quite analogous to the behavior of the corresponding -branch of HSOH. In addition, we have been able to detect an internal rotational splitting of ∼0.5 MHz for c-type transitions of the -branch, which lends independent support to our present assignment. From the measurements performed on Q-branches, we derive the following differences in rotational constants: A−(B+C)/2=93331.001(15) MHz, and (B−C)/4=172.95923(29) MHz, in excellent agreement with theoretical predictions.     

Charge and orbital ordering in Na0.5CoO2

The ground state of Na_0.5CoO₂ has been calculated using the full potential local orbital method and local density approximation plus Hubbard U (); the results demonstrate that charge and orbital ordering evidently exist in the present system in association with the antiferromagnetic state. Notable structural features observed between 300 and 30 K have been carefully examined using in situ TEM investigations, a superstructure with a wave vector of Q1=a^∗/2, becoming commonly visible below , can be interpreted as the charge/orbital ordering on the Co1 and Co2 sites. Moreover, we have also observed another notable superstructure with Q2=a^∗/4 below the phase transition of , which suggests a more complicated orbital ordered state existing at lower temperatures.     

Effect of pseudogap on the positronium in void

In ceramic high-Tc superconductor (Bi, Pb)₂Sr₂Ca₂Cu₃O₇ the anomalies in temperature dependence τ₂(T)-lifetime of positrons trapped by microvoids are observed in Tc-region [V.L. Sedov, S.N. Kuznetsov, O.A. Tsigelnik, N.N. Oleynikov, D.I. Grigorashev, Phys. Lett. A 222 (1996) 455; D. Sanyal, D. Banerjee, U. De, Phys. Rev. B 58 (1998) 15226]. This effect is considered on the basis of the model in which the positrons trapped in microvoids form positronium atoms, interacting with surrounding medium by the processes Ps↔e⁺+e⁻ [V.L. Sedov, O.A. Tsigelnik, Phys. Lett. A 332 (2004) 423]. It is shown that the local density of states of the interacting positronium forms the δ-peak near the lower boundary of the gap 2Δ at ω>−Δ. The conclusion was made that the experimentally observed discontinuous increase τ₂ at the transition of the superconducting phase into pseudogap state is the result of the discontinuous increased weight of the peak at this transition.     

Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe ion in CdCl2 crystal

A theoretical method for studying the inter-relation between electron and molecule structure is proposed on the basis of the complete energy matrices of the electron-electron repulsion, the ligand-field and the spin-orbit coupling for d⁵ configuration ion in a trigonal ligand-field. As an application, the local distortion structure of (FeCl₆)^3- coordination complex for Fe³⁺ ions doped into CdCl₂ is investigated. Both the second-order zero-field splitting parameter and fourth-order zero-field splitting parameter are considered simultaneously in the structural investigation. By diagonalizing the complete energy matrices, the local structure distortion parameters ΔR=−0.24 Å, Δθ=2.137° at 26 K and ΔR=−0.203 Å, Δθ=2.515° at 225 K for Fe³⁺ ions in CdCl₂ are determined. These results elucidate a microscopic origin of various ligand-field parameters which are usually used empirically for the interpretation of electron paramagnetic resonance results. It is found that the theoretical results are in good agreement with the experimental values.     

On the symmetry and structure of the double perovskites Ba2LnRuO6 (Ln=La, Pr and Nd)

The structures of the double perovskites Ba₂LnRuO₆ (Ln=La, Pr and Nd) at room temperature were re-investigated by profile analysis of X-ray diffraction data. It has been shown that neither the triclinic nor the monoclinic P2₁/n space group correctly describes their structures. Ba₂LaRuO₆ is actually rhombohedral, space group , cell parameters a=6.03196(10) Å and α=60.298(2)°. On the other hand, both Ba₂PrRuO₆ and Ba₂NdRuO₆ are found to be cubic, space group , with the cell parameters a=8.48416(6) and 8.47061(5) Å, respectively.     

Low-temperature lattice thermal expansion of the II-VI semiconductor ZnSe

The low-temperature lattice thermal expansion of the wide gap semiconductor ZnSe is investigated using the quasi-harmonic theory of thermal expansion. The generalized Grüneisen parameters (GPs) of the elastic waves propagating in different directions with respect to the [001] crystallographic axis are calculated using the second-and third-order elastic constants. The values of the generalized GPs γ_j are generally positive except for γ₂ from θ=25 to 65°. The Brugger gamma is calculated and the low-temperature limit of the Grüneisen gamma is determined using the procedure of Menon and Rao. The low-temperature limit has been obtained as 0.46 for ZnSe. The volume expansion is expected to be positive down to absolute zero for ZnSe, since is positive.