Structural phase transition,ionic conductivity,and dielectric investigations in K3H(SO4)2 single crystals

Optical observation, differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA) measurements have been carried out on K₃H(SO₄)₂ crystal in the temperature range between 25 and 300 °C. Domain structures of K₃H(SO₄)₂ were observed at room temperature which are the same as those observed in other member of A₃H(XO₄)₂ which show ferroelasticity. Two endothermic peaks of DSC were found at around 206 and 269 °C. In this temperature range, the result of TGA indicate the loss of weight. It supports that partial dehydration is most probable. The first peak can be accounted for the dehydration reaction on the surface of crystals, and the second peak corresponds to the melting of the sample crystal. The impedance measurements were performed as a function of both temperature and frequency. The electrical conductivity increases with increasing temperature and the sample crystal becomes a fast ionic conductor at the temperatures above 206 °C. The high conductivity of the crystal is caused by the increases of the defects due to the dehydration. The dielectric properties of the sample crystal were studied by the impedance spectroscopy.     

Superprotonic conductivity in Cs5(HSO4)2(H2PO4)3 single crystal

The conductivity of cesium hydrosulfate-phosphate single crystals obtained for the first time has been studied. It has been shown that these single crystals undergo a phase transition to a state with superprotonic conductivity. It has been found that the state with high proton conductivity is retained during thermal cycling for a long time and has a quasi-reversible nature.     

Exciton polariton in an organic–inorganic multiple-quantum-well crystal (C4H9NH3)2PbBr4

Exciton polariton in an organic–inorganic multiple-quantum-well (MQW) single crystal (C₄H₉NH₃)₂PbBr₄ at low temperature has been investigated by photoluminescence excitation (PLE), reflection, and time-resolved photoluminescence measurements. Since (C₄H₉NH₃)₂PbBr₄ has ideal two-dimensional excitons with an extremely large oscillator strength and forms self-organized MQW with a very short well-period (d～10 Å), polaritonic coupling among excitons is strong and extends over a large number of wells. Therefore, observed MQW polariton features were the same as those of bulk polaritons. We have also investigated relaxation dynamics of the MQW polariton in the same framework as discussions on bulk polaritons.     

Complex impedance analysis and ionic conductivity studies of NaBaPO4

The NaBaPO₄ compound was obtained by conventional solid-state reaction. The sample was characterized by X-ray powder diffraction and electrical impedance spectroscopy. The impedance plots show semicircle arcs at different temperatures, and an electrical equivalent circuit has been proposed. The circuits consist of the parallel combination of bulk resistance R _p and constant phase elements CPE. The dielectric relaxation is described by a non-Debye model. The frequency dependence of the conductivity is interpreted in term of the well-known universal dynamic response $ {\sigma_{\mathrm{ac}}}={\sigma_{\mathrm{dc}}}\left[ {1+{{{\left( {{\omega \left/ {{{\omega_h}}} \right.}} \right)}}^n}} \right] $ . The near value of activation energies obtained from the analyses of M″, conductivity data and equivalent circuit confirms that the transport is through ion hopping mechanism dominated by the motion of the Na⁺ ions in the structure. The better properties obtained for NaBaPO₄ can be attributed to the Ba derivatives’ larger size of the bottlenecks along the channels.     

Entropy and ionic conductivity

It is known that the ionic conductivity can be obtained by using the diffusion constant and the Einstein relation. We derive it here by extracting it from the steady electric current which we calculate in three ways, using statistics analysis, an entropy method, and an entropy production approach.     

AC conductivity and dielectric studies of (C5H10N)2BiCl5 compound

The bis (3-dimethylammonium-1-propyne) pentachlorobismuthate (III) exhibits a structural phase transition at T₁?=?(337?±?2?K), which has been characterized by differential scanning calorimetric, X-ray powder analysis, AC conductivity and dielectric measurements. The dielectric dispersion yielded the real and imaginary parts of impedance of (C₅H₁₀N)₂BiCl₅ in the form of a semicircle in a complex plane. Besides, a Cole?CCole plot was observed at frequencies ranging from 209?Hz to 5?MHz, whose result was found to fit the theoretical resistor?Ccapacitor parallel circuit model. The temperature dependence of the electrical conductivity in the different phases follows the Arrhenius law. The frequency-dependent conductivity data were fitted in the modified power law: $ \sigma = {\sigma_{dc}} + {B_1}(T){\omega^{{s_1}}} + {B_2}(T){\omega^{{s_2}}} $ . The imaginary part of the permittivity constant is analyzed with the Cole?CCole formalism. With regard to the modulus plot, it can be characterized by full width at half height or in terms of a non-exponential decay function $ \phi (t) = \exp {\left( {\frac{{ - t}}{{{\tau_\sigma }}}} \right)^\beta } $ . Besides, the activation energy responsible for relaxation has been evaluated and found to be close the DC conductivity.     

Growth and optical, magnetic and transport properties of (C4H9NH3)2MCl4 organic-inorganic hybrid films (M = Cu, Sn)

Films of (C₄H₉NH₃)₂MCl₄ (M=Cu and Sn) organic-inorganic hybrid perovskites have been deposited in-situ by a single-source thermal ablation technique on glassy, crystalline and polymeric substrates. Independently of the substrate, the films were well crystallized, c-axis oriented and with a narrow rocking curve of the (0010) reflection (full width at half maximum <1°). The (0 0 ℓ) reflections were consistent with those of the bulk orthorhombic phases and the “c” lattice parameters were 30.85±0.05 and 32.35±0.05 Å, for the Cu- and the Sn-compound, respectively. (C₄H₉NH₃)₂CuCl₄ films had an optical absorption peak at 375 nm at room temperature. From the magnetic point of view they act as layered nanocomposites with a dominant ferromagnetic component localized in planes (2D magnetism). T_c was 7.3±0.1 K and a moderate easy-plane anisotropy was observed. The photoluminescence spectra of typical (C₄H₉NH₃)₂SnCl₄ films at 12 K had a broad yellow band, which did not correspond to any significant peak in the absorption spectrum. The films were semiconducting down to 250 K or, in the case of the best samples, down to 200 K and became insulating at lower temperature. The resistivity of the best films was (5±1) 10⁴ Ω cm at 300 K, and the energy gap was 1.11 eV. PACS 81.07.Pr; 81.15.Kk; 81.16.Dn     

High-Resolution FTIR Spectrum of the nu(9) Band of Ethylene-D(4) (C(2)D(4))

The spectrum of the nu(9) fundamental band of ethylene-d(4) (C(2)D(4)) has been measured with an unapodized resolution of 0.004 cm(-1) in the frequency range of 2300-2400 cm(-1) using a Fourier transform infrared spectrometer. A total of 549 transitions have been assigned and fitted using a Watson's A-reduced Hamiltonian in the I(r) representation to derive rovibrational constants for the upper state (v(9) = 1) up to five quartic terms with a standard deviation of 0.00087 cm(-1). They represent the most accurate rovibrational constants for the nu(9) band so far. About 30 transitions of K(a)(') = 0, one transition of nu(9) which were identified to be perturbed possibly by the nearby nu(11) and nu(2) + nu(12) transitions, were not included in the final fit. The nu(9) band of C(2)D(4) was found to be basically B-type with an unperturbed band center at 2341.836 94 +/- 0.000 13 cm(-1). Copyright 2000 Academic Press.     

X-ray structure refinement and ionic conductivity of Na6.69Ca3.355(SO4)6Cl0.77F0.63

The structure of Na_6.69Ca_3.355(SO₄)₆Cl_0.77F_0.63, isostructural with fluorapatite, was determined by X-ray powder diffraction methods. The results of Rietveld refinement revealed a space group P6₃/m with lattice parameters of a?=?9.477 (2) Å, c?=?6.865 (5) Å. Final refinement led to R _F?=?1.83 % and R _B?=?7.64 %. The location of Na⁺ ions in the M (2) sites surrounding the channels was related particularly to the high polarizability of the Ca²⁺. The ionic conductivity over a wide range of temperature was investigated according to the complex impedance method. The highest overall conductivity values were found at σ _500 °C?=?1.03?×?10^?5?S?cm^?1 and E_a?=?0.70 eV.     

C4分子在激光场中的密度泛函理论研究

采用含时局域密度近似与分子动力学相结合的方法计算了C4分子的光学吸收谱及它在激光场中的响应。研究表明,在激光场中C4分子的诱导偶极矩与电离之间有着直接的联系,最外层电子对电离的贡献最大。此外,通过对激光的极化方向与C4分子的激发的关系的研究表明,x方向的激光场唯一的激发起C4分子x方向的偶极矩,电离增强而且离子的振动增强。     

C4分子在激光场中的密度泛函理论研究

采用含时局域密度近似与分子动力学相结合的方法计算了C4分子的光学吸收谱及它在激光场中的响应.研究表明,在激光场中C4分子的诱导偶极矩与电离之间有着直接的联系,最外层电子对电离的贡献最大.此外,通过对激光的极化方向与C4分子的激发的关系的研究表明,x方向的激光场唯一的激发起C4分子x方向的偶极矩,电离增强而且离子的振动增强.     

AC conductivity analysis and dielectric relaxation behavior of (C6H20N3)BiBr6.H2O

The N‐(3‐ammoniumpropyl)‐1,3 diammoniumpropane hexabromobismuthate (III) monohydrate exhibits a structural phase transition at T = 330 °K, which has been characterized by differential scanning calorimetric. The alternating current electrical conductivity and the dielectric relaxation properties of the (C₆H₂₀N₃)BiBr₆.H₂O compound have been investigated by means of impedance spectroscopy measurements over a wide range of frequencies and temperatures, 100 Hz–1 MHz and 290–355 °K, respectively. The Z′ and Z″ versus frequency plots are well fitted to an equivalent circuit consisting of series of combination of grains and grain boundary elements. The frequency dependent alternating current conductivity is well described by Jonscher's universal power law: σ(ω,T) = σ_DC(T) + A(T)ω^s(T). The nature of direct current conductivity variation suggests the Arrhenius type of electrical conductivity. Furthermore, the modulus plots can be characterized by full width at half height or in terms of a non‐experiential decay function φ(t) = exp(?t/τ)^β. The variation of the value of these elements with temperatures confirmed the result detected by differential scanning calorimetry measurements. Thus, the near values of activation energies obtained from the impedance and modulus spectra confirm that the transport is through an ion hopping mechanism. Copyright © 2015 John Wiley & Sons, Ltd.     

XPS and ionic conductivity studies on Li1.3Al0.15Y0.15Ti1.7(PO4)3 ceramics

Li_1.3Al_0.15Y_0.15Ti_1.7(PO₄)₃ compound was synthesized by solid-state reaction, and ceramics were sintered. The surfaces of the ceramics were investigated by scanning electron microscopy and X-ray photoelectron spectroscopy. Li_1.3Al_0.15Y_0.15Ti_1.7(PO₄)₃ samples were tested in solid galvanic cells Ag|O₂+CO₂|Li₂CO₃|Li_1.3Al_0.15Y_0.15Ti_1.7(PO₄)₃|LiMnO₂+Mn₂O₃|O₂|Ag. The electromotive force measurements of this cell indicated that investigated samples are practically pure Li-ion conductors. Impedance spectroscopy studies have been performed in the frequency range 10^?2–3·10⁹ Hz and temperatures from ?57 °C to 334 °C. Three dispersion regions related to Li⁺ ionic transport in bulk, grain boundaries of the ceramics and to polarization of electrodes have been found. Total conductivity changes according to Arrhenius law in the studied temperature range, but an anomalous behavior was observed for the bulk conductivity of the ceramics.     

1H NMR study of static and fluctuating internal Magnetic fields in Tb(C2H5SO4)3 · 9 H2O ising ferromagnet

The pulsed NMR method is applied to an analysis of a complicated structure of inhomogeneous internal fields in a ferromagnetic crystal. Proton magnetic resonance in the Ising ferromagnet TbES at a temperature range from 1.6 K down to 35 mK is studied at frequencies of 10–35 MHz. A complicated picture of static and fluctuating internal magnetic fields in the crystal is presented. Interatomic distances are shown to have an uncertainty of the order of 0.2% due to defects in the crystal lattice. The fluctuations of internal magnetic fields produced by thermal excitation and spin-spin relaxation of Tb³⁺ ions give rise to the effective nuclear magnetic relaxation: 1/T₁₍₂₎～exp (δ/kT), where δ is the energy splitting of the lowest Tb³⁺ quasi-doublet. The rate of these fluctuations in TbES at low temperatures is approximately equal to 2×10⁷ s^?1 being independent of temperature and magnetic field.     

Luminescence and ionic conductivity of bariumfluorochloride

The luminescence and ionic conductivity of pure and doped BaFCl crystals are reported. The ionic conductivity occurs mainly via chloride ion vacancies, whereas the efficient, yellow luminescence is ascribed to oxygen impurities (O′_F).     

Neutron diffraction study of ammonium tartrate (NH4)2C4H4O6

A neutron diffraction study of ammonium tartrate has been carried out. Using the diffractometer in symmetrical setting, intensities of 750 reflections have been measured. The positions of all the hydrogen atoms have been determined. A good agreement is noticed between the present neutron and the earlier x-ray heavy atom parameters. The tartrate ion consists of two nearly identical planar halves, with an interplanar angle of 62°. Tre structure is stabilized by a net-work of hydrogen bonds. Details of hydrogen bonding and the ammonium ions environment are discussed.     

Phonon softening in (C2H5)4NFeX4 (X=Cl,Br)

Temperature-dependent¹⁶⁹Tm Mössbauer measurements are reported for the ternary intermetallic compounds TmT₂Ge₂ (T=Fe, Cu). Based on comparison with results for their TmT₂Si₂ counterparts, it is verified that the T constituent has the more significant influence on the crystal field interaction at the rare-earth site.