Diffusion of silver in TiSe2 single crystals

Diffusion of deposited silver through the surface of TiSe₂ single crystals has been investigated. It is found that diffusion occurs only near lattice defects. The X-ray photoelectron spectra of TiSe₂ single crystals with in situ deposited silver have been studied. It is found that, upon annealing in the spectrometer chamber, silver does not form chemical bonds with the host lattice. Original Russian Text ? A.I. Merentsov, E.A. Titova, P.E. Panfilov, S.N. Shamin, A.M. Ionov, A.N. Chaika, 2009, published in Izvestiya Rossiiskoi Akademii Nauk. Seriya Fizicheskaya, 2009, Vol. 73, No. 4, pp. 566–568. The paper was reported at the International Simposium.     

The characteristics of doubly and triply charged ions C2^2＋, C2^2- and C2^3＋

Based on group theory and atomic and molecular reaction statics, this paper derives the possible electronic states of C^{2+}_2, C^{2-}_2 and C^{3+}_2, and their reasonable dissociation limits and determines their ground electronic states C^{2+}_2(X^3Π_u), C^{2-}_2(X^1Σ^+_g) and C^{3+}_2(X^4Σ^-_u) using quantum mechanical calculations at the level of QCISD/6-311G^*. All the potential energy curves of their ground states have both a minimum and a maximum, which are the so-called "energy trapped" molecules. This sort of potential maximum is chiefly due to Coulomb repulsion. We propose the perturbation effect of ionic charges, which is used to explain why the orbital degeneracy of diatomic ions may be removed. The characteristics of potential curves for diatomic ions are briefly described.     

含硼盐卤体系中碳酸根和碳酸氢根分析方法改进

利用甘露醇法测定硼、双指示剂法测定总碱度,同时借鉴血清中HCO-₃的检测方法,建立了一种分光光度-滴定分析联用方法,用于准确测定含硼盐卤体系中硼及CO2-₃和HCO-₃的准确含量。以酚红为显色剂,考察了测定波长、显色剂用量、显色反应温度、pH等测试条件的影响,并从浓度与吸光度的线性关系,检出限及加标回收率等方面进行了系统研究,结果表明：在显色剂用量为1 mL,控制pH 8.4,室温下进行显色反应;在波长558 nm处,CO2-₃在0~10 mmol·L-1内吸光度与浓度有良好线性关系,线性相关系数R2=0.999 8,检出限为2.53×10-3 mmol·L-1。样品加标回收率范围在97.75%~101.76%间,相对误差在-1.67%~-1.95%。该方法简便易行,精密度好,准确度高,优化了共存硼体系中CO2-₃和HCO-₃含量的测定方法,为含硼盐卤体系中体系碳酸根和碳酸氢根含量的准确测定提供了一种新的方法,对于盐湖卤水的基础研究和实际应用提供了新的思路和实验方法。     

CrO43- centers in NH4Al(SO4)2.12H2 O single crystals

Electron paramagnetic resonance and optical absorption spectra of radiation damage products of undoped and CrO₄^2- doped ammonium alum are studied. On X-irradiation at room temperature several paramagnetic species like CrO₄^3-, SO₃^? and O₃^? are formed in the doped crystals. In the undoped crystals SO₃^? and O₃^? are the major radiation damage products.     

Electronic and vibrational spectra of MnO2−4 in KBr crystals

Two new features have been observed in the electronic spectrum of KBr crystals doped heavily with MnO^2?₄ ions. The band at 870 nm is assigned to the crystal field transition e → t₂. The band at 600 nm shows a series of vibrational sub-bands at an interval of 740cm^?1 and is ascribed to the coupling between electronic transition and totally symmetric mode of the ion.A line at 830cm^?1, ascribed to totally symmetric mode v₁(A₁), has been observed for the first time in the Raman spectrum. I.R. spectrum of KBr: MnO^2?₄ shows four lines—one due to MnO^2?₄ in Td symmetry and the other three to the split components of v₃(T₂) for MnO^2?₄ in Cs symmetry. I.R. spectrum of KBr: MnO^2?₄: Ca²⁺ shows another s of four lines—one due to MnO^2?₄ in Td symmetry and the other three to the v₃(T₂) mode of the ion in C_2v symmetry. The v₁(A₁) line could not be observed in the i.r. spectra.     

Pseudo potential calculations for Na+2, K+2, Rb+2 and Cs+2

A Hellmann type pseudopotential, is used to calculate the six lowest Σ potential energy curves of Na⁺₂, K⁺₂, Rb⁺₂ and Cs⁺₂ molecular ions.     

Dark-current relaxation in EuGa2S4 single crystals

The results of the investigation of dark-current relaxation in EuGa₂S₄ single crystals are reported. The depth and concentration of the traps are found to be E_t = 0.79 eV and N_t = 1.64 × 10¹⁴ cm^?3, respectively.The charge accumulation region (d_c = 3.3 × 10^?5 cm) and contact capacitance (C_c = 1.23 × 10^?10 F) are also estimated.     

Diffusion of 55Fe in Fe2O3 single crystals

The diffusion of ⁵⁵Fe has been measured parallel to the c axis of Fe₂O₃ single crystals at temperatures in the range 708–1303°C and at an oxygen activity of unity. The tracer penetration profiles were determined using sectioning techniques. For temperatures above 900°C the tracer diffusion coefficient is given byD¹(Fe) = 1.6 × 10⁹ exp[?6.0 (eV)/kT] cm² s^?1 and below 900°C by 2.8 × 10^?9 exp[?1.8 (eV)kT]. The high-temperature behaviour is probably characteristic of pure Fe₂O₃, whereas diffusion at lower temperatures may be influenced by impurities. The most likely defects responsible for diffusion of Fe are iron interstitials and, for oxygen, oxygen vacancies, and the observed activation energies are discussed in terms of the properties of these defects. The diffusion data and defect models have been used to predict the rate of growth of Fe₂O₃ and indicate that outward Fe diffusion is the dominant transport process. Previously published data for Fe₂O₃ growth in a variety of experimental situations have been corrected to a single rate constant using a model for multilayer growth. The corrected data are all in good agreement but are approximately two orders of magnitude greater than predicted from diffusion data, which suggests that grain boundary diffusion controls the growth of Fe₂O₃ in practice.     

Magnetic properties of CuCr2Se4 single crystals

The magnetic properties of CuCr₂Se₄ single crystals, which were grown by chemical transport reactions using iodine as a carrier, have been investigated. The magnetic moment at 0 K is found to be 5.07 μ_B per mole. The susceptibility at high temperatures follows a Curie-Weiss law with an asymptotic Curie temperature 430 K and a Curie constant 2.55 emu · $\text{deg}\text{mol}$. The magnetocrystalline anisotropy constants K₁ and K₂ are ? 6.9x 10⁵ and ? 0.9x 10⁵$\text{erg}\text{cm}{}^3$, respectively, at 5.1 K.In order to examine the effects of annealing on the magnetocrystalline anisotropy, the ferromagnetic resonance at room temperature was measured after annealing in vacuum and subsequently in an atmosphere of Se. It is found that the absolute values of K₁ and K₂ decrease after annealing in vacuum and increase to the initial values after annealing in an atmosphere of Se.     

Transport properties of CdIn2S4 single crystals

Several transport properties have been studied on CdIn₂S₄ singlê crystals with different degrees of deviation from stoichiometry. The energy gap at 0 K was determined from the electrical measurements to be 2.2 eV. The anisotropy of the magnetoresistance effect was found and it was suggested that the minima of the conduction band were located at points along the [100] directions in k space. From an analysis of the mobility data it was found that the high resistivity of the samples is due to compensation of donors by acceptors introduced by excess sulphur. Several band parameters, the carrier scattering mechanisms and the impurity levels were determined. The thermal conductivity was measured from 4 K to 300 K and analysed by Callaway's formalism.     

Electronic structure of non-centrosymmetric AgCd2GaS4 and AgCd2GaSe4 single crystals

X-ray photoelectron core-level and valence-band spectra for pristine and Ar⁺-ion irradiated (0 0 1) surfaces of AgCd₂GaS₄ and AgCd₂GaSe₄ single crystals grown, respectively, by the Bridgman method and the method of direct crystallization have been measured in the present work. The X-ray photoelectron spectroscopy (XPS) results reveal high chemical stability of (0 0 1) surfaces of AgCd₂GaS₄ and AgCd₂GaSe₄ single crystals. Electronic structure of AgCd₂GaS₄ has been calculated employing the full potential linearized augmented plane wave method. For the AgCd₂GaS₄ compound, the X-ray emission bands representing the energy distribution of the valence Ag d-, Cd d-, Ga p- and S p-like states were recorded and compared on a common energy scale with the XPS valence-band spectrum. The theoretical and experimental data regarding the occupation of the valence band of AgCd₂GaS₄ were found to be in excellent agreement to each other. Second harmonic generation (SHG) efficiency of AgCd₂GaS₄ by using the 320 ns CO laser at 5.5 μm has been recorded within the temperature range 80–300 K. Substantial increase of the photoinduced SHG which in turn is substantially dependent on the temperature has been detected for the AgCd₂GaS₄ compound.     

Preferential orientation of planar Ni(CN)2-4 complex ions in a NaCl lattice: Evidence from EPR studies

Anomalous intensity distribution in the EPR spectrum from tetragonal [Ni(CN)₄.Cl₂]^5- complex in γ-irradiated NaCl:Ni(CN)^2-₄ has been observed. A detailed EPR study revealed that the planar Ni(CN)^2-₄ complex preferentially enters the lattice with the plane parallel to the {100} growth planes of the crystal. Consequently, regions in the crystal could be found where the complex ions are predominantly oriented parallel to one of the three {100} planes of the crystal. Possible mechanisms of incorporation of the ions are discussed.     

Luminescence of YTaO4 single crystals

In this paper the absorption spectra, photo- and X-ray luminescence, and scintillation characteristics of monocrystalline YTaO₄ have been studied. The intensive band with maximum at 350 nm in X-ray luminescence spectra at room temperature has been observed. The scintillation effiency of YTaO₄ monocrystal is about 20%.     

Defects in Nd2CuO4 and Nd1.815Ce0.185CuO4 single crystals

We describe here four kinds of defects found in Nd₂CuO₄ and Nd_1.815Ce_0.185CuO₄ single crystals grown by the traveling solvent floating zone method. These defects include: (1) cracks, (2) inclusions, (3) gas bubbles and (4) uneven distribution of Ce⁴⁺. The formation mechanism of these defects and the measures of eliminating these defects are discussed. It is thought that the preparation of raw materials and stringent growth conditions are necessary to obtain high quality of Nd₂CuO₄ and Nd_1.815Ce_0.185CuO₄ single crystals.     

Analytical Potential Energy Function for Doubly Charged Ions O2+2, Be2+2 and He2+2

A new analytical potential function is proposed in our preceding paper as which can be used to describe the potential curves for doubly charged diatomic ions with both potential minimum and maximum where ρ=R-Rmin, if R=Rmin, ρ=0, if R=Rmax, ρ=Rmax-Rmin. The parameters a1～a4 are obtained by a least-squares fit based on the ab initio calculations, the values of parameters Rmin and Rmax are fixed from the same calculations. The application of this function is quite flexibly, for it can be also used to describe the potential curves without any potential minimum and maximum, i.e., no stationary point, where ρ=R. The present paper is to examine the proposed potential function form further by describing potential curves of O2+2, Be2+2 and He2+2. The calculations using the theoretical method CID with basis set 6-311++G* have showed the Rmin() and Rmax() to be 1.045 and 1.60, 2.141 and 3.50, and 0.736 and 1.05 for the ground state X1Σ+g of O2+2, Be2+2 and He2+2, respectively, which are in good agreement with reference data. The analytical potential function for the ground state of these doubly charged diatomic ions have been successfully derived for the first time     

Magnetic anisotropy in colossal magnetoresistive FeCr2S4 single crystals

The magnetic properties of spinel FeCr₂S₄ single crystals were investigated by ferromagnetic resonance (FMR). The FMR spectrum displays a single absorption line in the whole temperature range measured for both H∥(111) and H⊥(111). With decreasing temperature, the line with H∥(111) shifts to lower fields, while that with H⊥(111) shifts to higher fields. By superposing all the FMR spectra measured in different directions at 110 K, a double-peak is obtained, which clarifies the origin of the FMR double-peak in polycrystalline sample. By taking account of magnetic anisotropy and demagnetizing effect, the orientation dependence of resonance field is well fitted. It is found that the magnetic anisotropy strengthens with decreasing temperature; however, it has no evident influence on transport and colossal magnetoresistance behavior.     

The AsO4−4 center in CsH2AsO4: A Halperin-Varma defect moving in a single well potential

The ESR of the AsO^4?₄ center in CsH₂AsO₄ is investigated from 4.2 K to 270K. The behavior of this paramagnetic center is essentially different from its behavior in the other members of the KDP family. Two properties of the center are remarkable: it seems to behave like a Halperin-Varma kind of defect and to move classically in a single-well potential which can be represented with very good approximation by a square well.     

Cr4+∶YAG能级结构的全量子力学计算

采用基于分子轨道理论CIS(Configuration Interaction of Singly Substitution)的全量子力学方法计算了掺杂Ca和Cr离子的YAG晶体中[CrO4]4-团簇离子的能级结构.结果给出了Cr4+团簇20个谱项能级随Cr-O键距的变化,对比表明在间距为173pm时,能级结构在可见光及近红外范围的主要光谱特征与实验结果符合得较好.     

Luminescence as an indication of distortion in A3+2 B4+2 O7 type pyrochlores

The Eu³⁺ luminescent emission spectra of rare-earth titanate, titanate-stannate, stannate, hafnate and zirconate pyrochlores, A³⁺₂B⁴⁺₂O₇, indicated that a linear relationship existed between the splitting of the ⁵D₀ → ⁷F₁ magnetic-dipole transition and the size of the cation present. Small A³⁺ cations and larger B⁴⁺ cations both produced a lattice with a lesser degree of deviation from O_h symmetry.