Crystal and magnetic structures of Y2CrS4

Chromium(II) sulfide, Y₂CrS₄, prepared by a solid-state reaction of Y₂S₃ and CrS, showed an antiferromagnetic transition at 65 K. The neutron diffraction patterns at 10 and 90 K were both well refined with the space group Pca2₁. At 90 K, cell parameters were a=12.5518(13) Å, b=7.5245(8) Å, and c=12.4918(13) Å. At 10 K, magnetic peaks were observed, which could be indexed on the same unit cell. Magnetic moments of chromium ions were parallel to the b-axis and antiferromagnetically ordered in each set of the 4a sites.     

Adiabatic potential energies for Na2 and K2

Adiabatic potential energies (Σ states) were calculated for the systems Na₂ and K₂. Wells followed by bumps were observed for the ³Σ_u excited states dissociating to Na(3s) + Na(3p) and K(4s) + K(4p). Double minima for the ¹Σ_u states dissociating to Na(3s) + Na(4s) and K(4s) + K(5s) are reported.     

Electrochemical characteristics of ZrSe2 in a secondary lithium battery

Electrochemical characteristics of the transition metal dichalcogenide ZrSe₂ were investigated as a cathode material. Lithium intercalated ZrSe₂ showed a high reversibility of lithium ions in the non-aqueous solution. The discharge/ charge cycle was performed up to 160 times without deterioration.     

Time behaviour of diffuse band emission in Na2 and K2

The C states of sodium and potassium dimers were excited with short laser pulses (about 500 ps) and time evolution of the diffuse bands in Na₂ (413–456 nm) and K₂ (550–583 nm) was observed in fluorescence. The measured decay times were interpreted as lifetimes of unidentified triplet states giving origin to the diffuse bands. Our results contradict the values reported before.     

Na5, Na6和Na7团簇光学吸收谱的理论研究

以含时密度泛函理论为基础，结合从头赝势方法运用含时局域密度近似计算了Na₅，Na₆和Na₇团簇的动力学极化强度，并通过傅里叶变换得出了团簇的光学吸收谱.研究表明，计算结果可以较好地再现实验谱，而且Na₆和Na₇团簇的结果和组态相互作用的结果符合较好.二维结构和三维结构的Na₆团簇的计算结果表明，只有二维结构可出现低于2 eV以下的峰，而且二维结构光谱的计算结果与实验结果符合较好. 关键词： 光吸收谱 Na团簇 含时局域密度近似     

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.     

In vitro reactivity of Na2O-MgO-SiO2 glasses

A variety of bioactive glasses have been investigated over the last two decades as substitute material for diseased or damaged tissues in a human body. In this investigation, three different melt derived bioactive glasses, each having 55% by mole SiO₂ and ratio of MgO to Na₂O varying from 1:8 to 8:1, were prepared by melting various oxides at temperature >1250 °C. After microstructure evolution, vitro reactivity of these glasses was examined by keeping them in simulated body fluid (trans buffered pH 7.25 at 25 cc). The surface reactivity of these glasses gradually increased with increasing Na₂O/MgO ratio.     

The crystal structure, magnetism, and colossal magnetoresistance of Y2CrS4

Ternary yttrium chromium sulfide,Y2CrS4,prepared by the solid-state reaction of Y2S3,Cr,and S,was found to exhibit an antiferromagnetic transition at about 64 K.The X-ray diffraction pattern at 300 K was refined with space group Pca2 1,and the structure parameters were determined to be a = 12.51 Ab = 7.53A,and c = 12.49A,We investigated the magnetotransport properties,and observed negative colossal magnetoresistance reaching up to 2.5 × 10^ 4 % in the semiconducting compound of Y2CrS4.     

Electrical conduction in undoped and yttrium-doped Na2SO4

The electrical conductivity of undoped and yttrium-doped Na₂SO₄ has been measured by the ac two-terminal method at temperatures between 540 and 1075 K in air or in SO₂O₂SO₃ atmospheres. At high temperatures such as 1075 K, doping of 1.7 at% yttrium (Y) decreases the conductivity, which indicates that the Frenkel defect of sodium ions is pre-dominant in Na₂SO₄ and that the mobility of the interstitial ions is higher than that of the vacancies. However, the vacancy concentration is high enough to increase the conductivity in the samples doped with 2.0–3.8 at% Y. A further addition of yttrium decreases the electrical conductivity again, suggesting the appeareance of defect interactions such as ordering or clustering of the defects. The electrical conductivity of the undoped and the 4 at% Y-doped Na₂SO₄ is independent of the SO₃ partial pressure. The complex impedance analysis shows that the grain boundary resistance increases with sintering time. This is probably caused by a decrease in the contact area between grains during sintering.     

Thermoelectric power of Na0.33V2O5

Thermoelectric power (TEP) and conductivity measurements are reported on the highly anisotropic conductor Na_0.33V₂O₅. The high temperature TEP is interpreted in terms of spin entropy, characteristic of systems with strong on-site Coulomb correlations, with nearest neighbor correlations important at low temperatures (T < 130 K). The conductivity is suggested to reflect the importance of disorder and/or impurity effects.     

Optical properties of Mn-activated Na2SnF6 and Cs2SnF6 red phosphors

Alkaline hexafluorostantanate red phosphors Na₂SnF₆:Mn⁴⁺ and Cs₂SnF₆:Mn⁴⁺ are synthesized by chemical reaction in HF/NaMnO₄ (CsMnO₄)/H₂O₂/H₂O mixed solutions immersed with tin metal. X-ray diffraction patterns suggest that the synthesized phosphors have a tetragonal symmetry with the space group D_4h¹⁴ (Na₂SnF₆:Mn⁴⁺) and a trigonal symmetry with the space group D_3d³ (Cs₂SnF₆:Mn⁴⁺). Photoluminescence (PL) analysis, PL excitation (PLE) spectroscopy, and the Raman scattering techniques are used to investigate the optical properties of the phosphors. The Franck-Condon analysis of the PLE data yields the Mn⁴⁺-related optical transitions to occur at ∼2.39 and ∼2.38 eV (⁴A_2g→⁴T_2g) and at ∼2.83 and ∼2.76 eV (⁴A_2g→⁴T_1g) for Na₂SnF₆:Mn⁴⁺ and Cs₂SnF₆:Mn⁴⁺, respectively. The crystal field parameters (Dq) of the Mn⁴⁺ ions in the Na₂SnF₆ and Cs₂SnF₆ hosts are determined to be ∼1930 and ∼1920 cm⁻¹, respectively. Temperature-dependent PL measurements are performed from 20 to 440 K in steps of 10 K, and the obtained results are interpreted by taking into account the Bose-Einstein occupation factor. Comprehensive discussion is given on the phosphorescent properties of a family of Mn⁴⁺-activated alkaline hexafluoride salts.     

Improvement of electrochemical performance of all-solid-state lithium secondary batteries by surface modification of LiMn2O4 positive electrode

To improve the electrochemical performance of an all-solid-state In/80Li₂S⋅20P₂S₅ (electrolyte)/LiMn₂O₄ cell, a lithium-titanate thin film was used to coat LiMn₂O₄. The interfacial resistance between LiMn₂O₄ and the electrolyte (measured after initial charging) decreased when the LiMn₂O₄ particles were coated with lithium-titanate. A cell with lithium-titanate-coated LiMn₂O₄ had a higher capacity than a cell with noncoated LiMn₂O₄ for current densities in the range 0.064 to 2.6 mA cm^− 2. Additionally, a cell with coated LiMn₂O₄ retained 96% of the 10th-cycle reversible capacity at a current density of 0.064 mA cm^− 2 after 50 cycles.     

Depolarization currents in the Na0.5Bi8.5Ti2Nb4O27 and Na0.5Bi8.5Ti2Ta4O27 layered ferroelectrics

The influence of the prehistory on the electrical properties of layered ferroelectrics is investigated. It is established that the heating of short-circuited samples of the nonpolarized ceramic material Na_0.5Bi_8.5Ti₂Nb₄O₂₇ leads to the appearance of maxima of the current at temperatures below the Curie point only in the case of preliminary ageing of the samples. Original Russian Text ? A.I. Burkhanov, Yu.V. Kochergin, K. Bormanis, A. Kalvane, M. Dambekalne, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 7, pp. 1393–1394.     

On the theory of structural modulation of Na2CO3

A theory is proposed for the explanation of the structural modulation of the ground state of Na₂CO₃. The modulation phase is seen as a generalisation of the concept of (anti) ferroelectric and ferroelastic phases out of the centre of the Brillouinzone. The instability of the structure is caused by the dipolar interactions, and is driven by the linear polarizability. It is shown that the nonlinearity in the polarizability alone, via the harmonic forces, stabilizes the system, and the Landau-free energy of the well-known form is derived.     

Computer simulation of the infrared spectra of endohedral metallofullerenes Li2C60 and Na2C60

Using the Gaussian03 computer software, the infrared spectra of endohedral Li₂C₆₀ and Na₂C₆₀ are calculated by the Hartree-Fock method in the 3–21G basis set. The calculation is carried out for three cases: (i) metallofullerenes without a solvent, (ii) metallofullerenes in a toluene solution, and (iii) metallofullerenes in a tetrahydrofuran solution. The effect of a solvent on the energetic, electrical, and spectral characteristics of the metallofullerenes is studied. Original Russian Text ? E.V. Butyrskaya, S.A. Zapryagaev, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 3, pp. 613–619.     

Solid state NMR characterisation of crystalline Na2OZrO2SiO2 phases

The NMR interactions of crystalline phases in the system Na₂O-ZrO₂-SiO₂ have been studied by a combination of static and magic angle spinning NMR methods for the first time. A full multinuclear (¹⁷O, ²³Na, ²⁹Si and ⁹¹Zr) approach has been employed that allows the phases to be clearly identified. NMR interactions such as ²⁹Si isotropic chemical shift correlate with the known structural units present. For ²³Na the different sites can often be distinguished on the basis of differing quadrupolar interactions.     

Na2CO3的高压拉曼光谱研究

碳酸盐是碳在地球内部的重要载体之一,其在地幔高温高压条件下的晶体化学是理解地球深部碳的赋存状态和循环过程的关键,而结构稳定性和相变是晶体化学最基本的研究内容。碳酸钠（Na₂CO₃）是一种常见的碱性碳酸盐矿物,在产自地幔过渡带-下地幔的金刚石中已发现含钠的碳酸盐矿物包裹体,这成为碳酸钠能够俯冲进入地幔深部的直接矿物学证据。前人利用拉曼光谱技术研究了Na₂CO₃在常温常压下的晶格振动模式,但其在高压下的稳定性和结构变化却鲜有报道。利用金刚石压腔装置结合先进的共聚焦拉曼光谱技术,以硅油作为传压介质,在准静水压力条件下,在0.001～27.53 GPa压力区间对Na₂CO₃粉末在600~1 200 cm-1波段的振动特征进行了细致地分析。本次实验重点分析了[CO₃]2-基团振动模式在升压和卸压过程中的行为。结果表明,在0.001～11.88 GPa压力范围内,[CO₃]2-基团对称伸缩振动γ₁（1 088.06和1 070.76 cm-1）、反对称伸缩振动γ₃（865.10和797.50 cm-1）和面内弯曲振动γ₄（720.10和696.71 cm-1）都出现了振动峰的分裂。随着压力增加,所有振动峰都向高频率漂移,半高宽也逐渐增加。在13.40 GPa时,Na₂CO₃发生结构相变,具体表现为690.08 cm-1处出现1条新的拉曼峰,并且随着压力升高该峰的强度逐渐增大。同时反对称伸缩振动峰γ₃以及面内弯曲振动峰γ₄的强度持续减弱,半高宽也继续变大。这些现象表明Na₂CO₃结构相变源于[CO₃]2-内部晶格变化。当压力卸载到4.18 GPa时,[CO₃]2-的振动模式与常温常压下的完全吻合,相变出现的新峰也已经消失,表明该相变是由[CO₃]2-基团畸变引起的并且具有可逆性。继续升压至27.53 GPa,拉曼光谱继续蓝移,Na₂CO₃的拉曼谱线再没有变化,说明高压相在这一压强范围内保持稳定。在整个加压过程中,反对称伸缩振动γ₃和面内弯曲振动γ₄处的拉曼峰出现强度减弱现象。同时也计算了各个峰频率对压力的依赖系数dγ/dP,结果显示[CO₃]2-基团内各个振动模式对压力的响应是不同的,这很可能与Ｃ-Ｏ键的键长有关。最后,对比发现,对称伸缩振动γ₁峰的强度比反对称伸缩振动γ₃和面内弯曲振动γ₄峰的强度大,并且[CO₃]2-基团对称伸缩振动γ₁受压力影响相对较小,可以用来区别不同种类的碳酸盐矿物。     

Electrical conductivity of Na2SO4(I)

The electrical conductivity of the solid phase Na₂SO₄(I) has been measured between the melting point at 884°C and the first order phase transition at about 240°C. The measurements have been performed using complex impedance measurements on pellet samples as well as on U-cells. The electrical conductivity is strongly dependent on sample at low temperatures and the activation energy ranges from 0.5 eV to 1.7 eV over the measured temperature range.     

Growth and structure of Bi0.5(Na0.7K0.2Li0.1)0.5TiO3 thin films prepared by pulsed laser deposition technique

Bi_0.5(Na_0.7K_0.2Li_0.1)_0.5TiO₃ (BNKLT) thin films were prepared on Pt/Ti/SiO₂/Si substrates by pulsed laser deposition (PLD) technique. The films prepared were examined by using X-ray diffraction (XRD), scanning electron microscopy (SEM) and atomic force microscopy (AFM). The effects of the processing parameters, such as oxygen pressure, substrate temperature and laser power, on the crystal structure, surface morphology, roughness and deposition rates of the thin films were investigated. It was found that the substrate temperature of 600 °C and oxygen pressure of 30 Pa are the optimized technical parameters for the growth of textured film, and all the thin films prepared have granular structure, homogeneous grain size and smooth surfaces.