Spin density functional theory of the temperature-dependent spin susceptibility: Pd and Pt

The finite temperature spin density functional (SDF) formalism is used to derive a variational expression for the temperature-dependent spin susceptibility χ_p(T) of an inhomogeneous electron gas. The use of a simple trial function in the variational expression results in a Stoner form for χ_p(T), i.e., χ_p(T) ≥ χ_s(T)/[1 - I(T) χ_s (T)] where χ_s(T) is the single-particle spin susceptibility including exchange-correlation (XC) effects on the band structure within the framework of the density functional formalism and I(T) is the SDF analog of the Stoner parameter. It should be emphasized that this form for χ_p(T) is derived for a general XC free energy functional F_xc[n, m; T]. χ_s(T) has been calculated self-consistently, including relativi stic effects, using the local approximation for F_xc for Pd and Pt. These results have been used to investigate the temperature dependence of I(T) required to explain their experimental susceptibilities. It is found that when the spin-orbit interaction is included in the calculation of χ_s(T), the temperature variation of I(T) is stronger than that of χ_s(T).     

Heat capacity and lattice dynamics of yttrium diboride in the temperature range 5–300 K

This paper reports an experimental study of the heat capacity and crystal lattice parameters of a polycrystalline sample of yttrium diboride prepared by high-temperature synthesis from elements. The electronic and lattice contributions to the heat capacity are isolated. The temperature dependences of the characteristic temperature, the linear thermal expansion coefficients α_a(T) and α _c (T), the bulk thermal expansion coefficient β(T), and the Grüneisen coefficient are calculated. A region of negative values of α _c (T) and β(T) is revealed. Anharmonicity is found to exert only a minor effect on the YB₂ lattice dynamics over a larger part of the temperature range covered.     

Effects of pressure and temperature on the isothermal bulk modulus of CaO

Molecular dynamics (MD) simulations have been performed to investigate the effects of pressure and temperature on the isothermal bulk modulus of CaO using pair-wise interactions that include polarization effects through the shell model (SM). The dependence of isothermal bulk modulus B_T of CaO on the compression ratio V/V₀ and pressure P have been obtained from MD runs at T=300 K, and compared with the available experimental data and other theoretical results. A good agreement between theory and experiment is obtained. Meanwhile, B_T dependence on temperature T at zero pressure is investigated. At extended pressure and temperature ranges, SM-MD method has also been carried out for predicting the P-V-T equation of state and isothermal bulk modulus at different temperatures along the isotherms 0, 1000, 2000, 3000, and 4000 K, and at different pressures along the isobars 5, 15, 30, 40, and 50 GPa for CaO, respectively.     

Manifestation of quantum statistics in vibrational dynamics of poly(ethylene) crystals

The temperature dependences of the transverse expansion ?_⊥(T) and the longitudinal contraction ?_‖(T) (with respect to the axes of chain molecules) in large-sized poly(ethylene) (PE) crystal grains (100×60×60 nm) are measured using x-ray diffraction in the temperature range 5–380 K. The temperature dependence of the elongation of the molecular skeleton ?_C(T) is obtained by Raman spectroscopy. It is found that the dependences ?_⊥(T), ?_‖(T), and ?_C(T) exhibit a similar specific nonlinear behavior. Analysis of these dependences indicates that the nonlinearity is associated with the quantum statistics of transverse vibrations. The energies and amplitudes of zero-point (at T=0) transverse (torsional and bending) vibrations and the relevant zero-point components ?_‖(0) and ?_C(0) are estimated. It is revealed that the zero-point components make a considerable contribution to the dynamics of the PE crystal up to the melting temperature (～400 K).     

High-temperature impedance and modulus spectroscopy characterization of La/Mn modified PbTiO3 nanoceramics

Nanocrystalline samples of Pb_1−yLa_y(Ti_1−xMn_x)_(1−y/4)O₃ (PLMT) (y=0.06, x=0, 0.04, 0.07 and 0.10) were prepared by mechanical activation process (i.e., ball milling) followed by some annealing. The formation of single phase tetragonal crystal structure is confirmed by high-resolution X-ray diffraction study and by High resolution transmission electron micrographs (HRTEM), nano-scale compounds. The electrical behavior (i.e., impedance (Z) and electrical modulus (M)) of PLMT ceramics was studied by impedance spectroscopy technique in high temperature range. This study was carried out by means of the simultaneous analysis of the complex impedance (Z^?) and electrical modulus (M^*) functions in a wide frequency range (1 kHz-1 MHz). Impedance analysis has shown the grain and grain boundary contributions by an equivalent circuit model. Modulus analysis has provided vast information on charge transport processes. The simultaneous representation of the imaginary part of impedance and electric modulus (Z″, M″) vs. frequency revealed the localization of relaxation. The activation energy obtained from relaxation data may be attributed to oxygen ion vacancies.     

Low-Temperature Transport Properties of Lanthanum Hexaboride La<Subscript>1–<Emphasis Type="Italic">x</Emphasis></Subscript>Ce<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>B<Subscript>6</Subscript> Single Crystals

Resistivity (ρ), thermal conductivity (k) and Seebeck coefficient (S) of La_1–xCe_xB₆ single crystals with various concentrations of cerium Ce ions was measured in a wide temperature range 3?300 K. The obtained data were analyzed in the framework of the Coqblin–Shrieffer model. The contributions of scattering of carriers on magnetic ions Ce for all transport parameters ρ(T), k(T), S(T) are revealed. Strong dependence of the magnetic scattering on concentration of the cerium ions are identified. The anomalous behavior of the transport parameters ρ(T), k(T), S(T) in the region near 30 K is attributed to the Δ ~ 30 K splitting of Г₈ level.     

Heat capacity, root-mean-square displacements of atoms and thermal expansion coefficient of europium hexaboride

The temperature dependences of the specific heat capacity c _p(T), thermal expansion coefficient α(T) of europium hexaboride, and root-mean-square displacements of Eu and B atoms are determined in the temperature range from helium to room temperature (5–300 K).     

Phase stability and site preference of Sm(Fe,T)12

The structure of intermetallics Sm(Fe,T)₁₂ is analyzed via a quasi-ab initio pair potentials Φ_Fe–Fe(r), Φ_Sm–Fe(r), Φ_Sm–Sm(r), Φ_Sm–T(r), Φ_Fe–T(r) and Φ_T–T(r). The calculation results show that each of Cr, V, Mo and Ti significantly decreases the cohesive energy of Sm(Fe,T)₁₂, and thus stabilizes its structure of ThMn₁₂. The calculated lattice constants coincide quite well with experimental values. The sequence of site preference occupation is 8i, 8j and 8f, with the 8i occupation corresponding to the greatest energy decrease. The calculated results also show that each of Co, Cu, Ni and Sc does not stabilize the system with the structure of ThMn₁₂. The calculated crystal structure can recover after either an overall wide-range macro-deformation or atomic random motion, demonstrating that an Sm–Fe–T system has the stable structure of ThMn₁₂. The crystal space group remaining consistent at different temperatures is also shown in this paper. All of the results verify that the first principle potentials based on the lattice inversion technique are effective.     

Spin-state transition, magnetic, electrical and thermal transport properties of the perovskite cobalt oxide Gd0.7Sr0.3CoO3

The magnetization, resistivity ρ, thermoelectric power (TEP) S, and thermal conductivity κ in perovskite cobalt oxide Gd_0.7Sr_0.3CoO₃ have been investigated systematically. Based on the temperature dependence of susceptibility χ_g(T) and Seebeck coefficient S(T), a combination of the intermediate-spin (IS) state for Co³⁺ and the low-spin (LS) state for Co⁴⁺ can be suggested. A metal-insulator transition (MIT) caused by the hopping of σ* electrons (localized or delocalized e_g electrons) from the IS Co³⁺ to the LS Co⁴⁺ is observed. Meanwhile, S(T) curve also displays an obvious phonon drag effect. In addition, based on the analysis of the temperature dependence of S(T) and ρ(T), the high-temperature small polaron conduction and the low-temperature variable-range-hopping conduction are suggested, respectively. As to thermal conduction κ(T), rather low κ values in the whole measured temperature range is attributed to unusually large local Jahn-Teller (JT) distortion of Co³⁺O₆ octahedra with IS state.     

Relation between elastic modulus and glass softening temperature in the delocalized atom model

The ratio of softening temperature (glass transition temperature) to elastic modulus (T _g /E) is mainly determined by the limiting elastic deformation of an interatomic bond, which characterizes the transition of a structural microregion from an elastic into a viscous-flow state. In silicate glasses, this transition is caused by the limiting deformation of directed ionic-covalent Si-O-Si bonds. In the case of amorphous hydrocarbons, it is related to the relatively weak intermolecular bonds between regions in chain macromolecules, and the T _g /E ratio is significantly higher than in inorganic glasses. In glassy systems of one class, this ratio turns out to be constant (T _g /E ?? const), and a linear correlation is detected between softening temperature and elastic modulus, which can be explained in terms of the delocalized atom model. The values of T _g /E can be used to classify glasses similarly to the well-known Angell classification according to so-called fragility.     

The nature of anharmonicity and anomalous piezoelectric properties of ferroelectric SbSBr crystal

The contribution of soft mode at Sb atom's sites, to the temperature dependences of Sb atom's equilibrium position's difference Δz(T) has been studied theoretically, when SbSBr crystal is deformed along a(x), b(y) and c(z)-axis in paraelectric phase and is deformed along c(z)-axis in ferroelectric phase. The largest change of Δz₃₃(T) occurs in the ferroelectric phase near the phase transition temperature in the range from 16 K to 21 K. The temperature dependence of Sb atom's equilibrium position's displacements Δz₃₃ is very similar to the temperature dependence of experimental piezoelectric modulus, when SbSBr crystal is deformed in the direction of c(z)-axis in ferroelectric phase.     

Low-temperature x-ray diffraction studies of the crystallographic parameters and thermal expansion of (CH3)2NH2Al(SO4)2 · 6H2O crystals

The a, b, c, and β crystallographic parameters of the (CH₃)₂NH₂Al(SO₄)₂ · 6H₂O crystal (DMAAS) have been measured by x-ray diffraction in the 90–300-K temperature range. The thermal expansion coefficients along the principal crystallographic axes α_a, α_b, and α_c have been determined. It was shown that, as the temperature is increased, the parameter α decreases and b increases, whereas c decreases for T<T _c (where T _c is the transition temperature) and increases for T>T _c, so that one observes a minimum in the c=f(T) curve in the region of the phase transition (PT) temperature T _c ～ 152 K. The thermal expansion coefficients α_a, α_b, and α_c vary in a complicated manner with increasing temperature, more specifically, α_a and α_c assume negative values at low temperatures, and the α_a=f(T), α_b=f(T), and α_c=f(T) curves exhibit anomalies at the PT point. The crystal has been found to be substantially anisotropic in thermal expansion.     

Crystallographic characteristics and phase transitions in the [N(C<Subscript>2</Subscript>H<Subscript>5</Subscript>)<Subscript>4</Subscript>]<Subscript>2</Subscript>CdBr<Subscript>4</Subscript> crystal in the low-temperature range

The results of x-ray structural studies of the [N(C₂H₅)₄]₂CdBr₄ crystal at low temperatures are presented. The unit cell parameters and the thermal expansion coefficients along the main crystallographic directions are measured at temperatures in the range from 90 to 320 K. The integrated intensities of the diffraction reflections are investigated as a function of the temperature. It is shown that the curves a = f(T), c = f(T), I ₅₀₀ = f(T), and I ₀₀₆ = f(T) at temperatures T ₁ ≈ 174 K and T ₂ ≈ 226 K exhibit anomalies in the form of abrupt changes in the lattice parameters and the diffraction reflection intensities. This indicates that the [N(C₂H₅)₄]₂CdBr₄ crystal undergo phase transitions at these temperatures. Moreover, there is an anomaly in the form of a small maximum at the temperature T ₃ = 293 K.     

Superconductivity and thermal properties of sulphur doped FeTe with effect of oxygen post annealing

Here, we report the synthesis and characterization of sulphur-substituted iron telluride i.e. FeTe_1?xS_x; (x = 0–30 %) system and study the impact of low temperature oxygen (O₂) annealing as well. Rietveld analysis of room temperature X-ray diffraction (XRD) patterns shows that all the compounds are crystallized in a tetragonal structure (space group P4/nmm) and no secondary phases are observed. Lattice constants are decreased with increasing S concentration. The parent compound of the system i.e. FeTe does not exhibit superconductivity but shows an anomaly in the resistivity measurement at around 78 K, which corresponds to a structural phase transition. Heat capacity C_p(T) measurement also confirms the structural phase transition of FeTe compound. Superconductivity appears by S substitution; the onset of superconducting transition temperature is about 8 K for FeTe_0.75S_0.25 sample. Thermoelectric power measurements S(T) also shows the superconducting transition at around 7 K for FeTe_0.75S_0.25 sample. The upper critical fields H_c2(10%), H_c2(50%) and H_c2(90%) are estimated to be 400, 650 and 900 kOe respectively at 0 K by applying Ginzburg Landau (GL) equation. Interestingly, superconducting volume fraction is increased with low temperature (200 °C) O₂ annealing at normal pressure. Detailed investigations related to structural (XRD), transport [S(T), R(T)H], magnetization (AC and DC susceptibility) and thermal [C_p(T)] measurements for FeTe_1?xS:O₂ system are presented and discussed.     

Thermodynamic Study of Formamidinium Lead Iodide (CH5N2PbI3) from 5 to 357 K

In the present study, the molar heat capacity of solid formamidinium lead iodide (CH₅N₂PbI₃) was measured over the temperature range from 5 to 357 K using a precise automated adiabatic calorimeter. In the above temperature interval, three distinct phase transitions were found in ranges from 49 to 56 K, from 110 to 178 K, and from 264 to 277 K. The standard thermodynamic functions of the studied perovskite, namely the heat capacity C°_p(T), enthalpy [H⁰(T) − H⁰(0)], entropy S⁰(T), and [G°(T) − H°(0)]/T, were calculated for the temperature range from 0 to 345 K based on the experimental data. Herein, the results are discussed and compared with those available in the literature as measured by nonclassical methods.     

A Mössbauer study of the bipyramidal lattice site (2b) in BaFe12O19

The hyperfine fieldsH _f(T), center shifts δ(T) and relative recoilless fractionsf _a(T) at different lattice sites of barium ferrite were determined by Mössbauer spectroscopy of⁵⁷Fe over a temperature range from 12 to 723 K. For ferric iron in the crystalline site (2b), the recoilless fractionf _a(T) decreases most with increasing temperature in comparison with that of other sites, corresponding to a characteristic temperature {ie219-1}. These results indicate that the ferric iron in the site (2b) oscillates between two equivalent positions (4e) on either side of the symmetry plane normal to thec-axis.     

Kantowski-Sachs Universe Filled with Perfect Fluid in f(R,T) Theory of Gravity

The exact solutions of the field equations in respect of Kantowski-Sachs universe filled with perfect fluid in the framework of f(R,T) theory of gravity (Harko et al. in Phys. Rev. D 84:024020, 2011) is derived. A cosmological model with an appropriate choice of the function f(T) is constructed. The physical behavior of the cosmological model is studied. Some important features of astrophysical phenomena, like Hubble’s parameter H(z), luminosity distance (d _L ) and distance modulus μ(z) with red-shift are also discussed.     

Electron-phonon interactions and temperature dependence of infrared absorption in the conducting organic salt trimethylbenzimidazol-tetracyanoquinodimethane (TMB-TCNQ)

Infrared spectra of the simple salt TCNQ with trimethylbenzimidazol were studied vs temperature. The analysis of the mechanisms causing the absorption coefficient of the salt TMB-TCNQ to be dependent on temperature shows that three elements should be taken into account. The changes in electronic interactions described by the function W(T), the reduction of occupation of the ground state described by the function n_g(T), and the changes in geometry of the dimer described by the function D(T) are the main mechanisms defining the thermal dependences of the absorption coefficients. The electron-phonon coupling constants for different temperatures were determined.     

Higher Dimensional Cosmological Models Filled with Perfect Fluid in f(R,T) Theory of Gravity

The new class of higher dimensional cosmological model of the early universe filled with perfect fluid source in the framework of f(R,T) theory of gravity (Harko et al. in Phys. Rev. D 84, 024020, 2011) is considered. A cosmological model with an appropriate choice of the function f(T) has been constructed. The physical behavior of the model is studied. The well known astrophysical phenomena, namely the Hubble parameter H(z), luminosity distance (d _L ) and distance modulus μ(z) with redshift are discussed.     

Superheating,supercooling, surface superconductivity and Ginzburg-Landau parameters of pure type-I superconductors and their alloys

We have measured the low-frequency differential susceptibility of several pure type 1 superconductors, viz. Sn, In, Tl, Pb and Hg, as a function of increasing or decreasing applied magnetic fields. Special emphasis was placed on the observation of metastable (superheated and supercooled) states. Experimental values of the Ginzburg-Landau parameter? at the transition temperatureT _c and of suitably defined temperature dependent parameters for superheating,? _sh(t), and for supercooling,? _sc(t), have been obtained and compared with theoretical estimates. The rapid drop in? _sh close toT _c observed in materials with??1 such as Sn, In, and Tl is interpreted as a manifestation of nonlocal electrodynamics. Supercooling of the normal state down to the bulk nucleation fieldH _c2, rather thanH _c3, has been achieved close toT _c in Cu-plated samples of Sn and In. The parameters? and?(t) have also been determined for a series of SnIn alloys spanning the range between type I and type II behavior. Supercooling of the superconducting surface sheath below the thermodynamic critical fieldH _c has been observed in these alloys as well as in pure Pb. The measured values of? are compared with estimates based on normal state parameters extracted from independent low temperature experiments. Corrections for energy gap anisotropy and electron-phonon retardation are typically below 10%. The strong temperature dependence of? _sc(t), observed in all the materials studied, is not explained by present theories, even in the concentrated alloys where anisotropy effects should be washed out.