Absorption and ionic conductivity of oxygen-containing SrF2 crystals

An absorption band at 3644 cm⁻¹ is caused by isolated OH⁻ ions. O⁻ ions cause an absorption band at 213 nm the oscillator strength of which is 0.020. Charge-compensation of O⁻ ions is effected by F⁻ ion vacancies (F). As for CaF₂ crystals there occur monomers and dimers of [O⁻ – F] complexes. The mass action constants of association of F with oxygen centres are K_AD = ⅓ exp (4.28 – 0.82 eV/kT) for [O⁻ – F], K_AT = 4 exp (17.4 – 1.25 eV/kT) for [2 O⁻ – F] and K_AQ = exp (4.2 – 0.89 eV/kT) for [2 O⁻ – 2 F].     

First principles study of oxygen-deficient centers in pure and Ge-doped silica

Using ab initio calculations on 108 atoms pure- and Ge-doped (2.8 mol%) silica-based supercells, we performed a statistical study on the electronic structure and energetic contribution of neutral oxygen vacancies, also named Oxygen Deficient Centers (ODCs). All the 72 oxygen sites in the amorphous silica (a-SiO₂) cell were considered as possible candidates for the formation of the vacancies leading to study 72 different Si-ODCs (SiSi bond) and 144 Ge-ODCs (GeSi bond). The distributions of structural parameters and formation energies of the ODCs were evaluated through Density Functional Theory calculations. The obtained parameters showed a wide distribution that can be mainly associated with the differences in the local environments surrounding the point defects. We show that the formation energies of Si and Ge-ODCs generated from the same oxygen site of our supercell are correlated. Moreover, the local asymmetry around the SiGe or GeSi bond can also affect their formation energies, providing a strong evidence for the influence of short-range environment on the ODC generation efficiency.     

Density studies of liquid alloys SnAg and SnZn with near eutectic compositions

The density values for SnAg and SnZn alloys with near eutectic compositions were determined by the gamma-absorption method both in the liquid and solid states. Sn-rich melts of the AgSn system were found to be microheterogeneous, whereas SnZn melts demonstrate the behavior typical for true solutions.     

Density and mobility of anti-frenkel defects in SrF2 crystals

By fitting the theoretically calculated temperature-dependent conductivity σ to the measured dependencies log σT ÷ 1/T the following parameters have been determined: free formation enthalpy of anti-Frenkel defects g_AF = 2.05 eV – 6.35 kT; mobilities of F⁻ion vacancies F and interstitials F: v_νT = 600 exp (-0.70 eV/kT) cm² K/Vs, v_iT = 1.1 · 10⁴ exp (-0.93 eV/kT) cm² K/Vs. — The free association enthalpies of complexes consisting of single foreign ions (Sc³⁺, Y³⁺, La³⁺, Sm³⁺, Li⁺, K⁺, Na⁺, O⁻) and the charge-compensating defect were obtained. The vibration frequency of F⁻ ions in the neighbourhood of F and F is changed by a factor of 2.6 and 0.6, respectively.     

Eu:Lu2O3透明闪烁陶瓷的制备与性能

采用湿化学法合成了Eu原子掺量5%的Lu₂O₃陶瓷前驱体,通过SEM、XRD研究了煅烧前后前驱体和1 100 ℃煅烧4 h后粉体的形貌、结构以及物相。结果表明煅烧后的粉体为纳米类球形、高分散且结晶性良好的颗粒。颗粒尺寸为68.5 nm。使用煅烧后的粉体为原料,在1 650 ℃真空烧结30 h制备了高透过率的Eu:Lu₂O₃陶瓷,晶粒尺寸为46 μm,在611 nm处的直线透过率可以达到66.3%。此外对陶瓷的吸收曲线、光致激发和发射光谱特性以及X射线激发发射光谱进行研究。可观察到,Eu:Lu₂O₃陶瓷存在基质和激活离子两类吸收,光致发光光谱和X射线激发发射光谱均可以看出Eu:Lu₂O₃陶瓷存在极强的⁵D₀→⁷F₂跃迁发光,位于611 nm处。对比商业的BGO单晶的X射线发射光谱,可得本实验中制备的陶瓷的光输出为85 000 ph/MeV。Eu:Lu₂O₃陶瓷本身有着高X射线以及高能粒子的阻止能力,结合高光输出特性,表明Eu:Lu₂O₃陶瓷在X射线成像等领域具有巨大的潜在应用价值。     

Erratum to:Neutron Scattering Techniques and Complementary Methods for Structural and Functional Studies of Biological Macromolecules and Large Macromolecular Complexes

Crystallography Reports - An Erratum to this paper has been published: https://doi.org/10.1134/S1063774521340034     

Interplay of ballistic and chemical effects in the formation of structural defects for Sn and Pb implanted silica

The electronic structures of Sn and Pb implanted SiO₂ are studied using soft X-ray absorption (XAS) and emission (XES) spectroscopy. We show, using reference compounds and ab initio calculations, that the presence of PbO and SnO interactions can be detected in the pre-edge region of the oxygen K-edge XAS. Via analysis of this interaction-sensitive pre-edge region, we find that Pb implantation results primarily in the clustering of Pb atoms. Conversely, with Sn implantation using identical conditions, strong SnO interactions are present, showing that Sn is coordinated with oxygen. The varying results between the two ion types are explained using both ballistic considerations and density functional theory calculations. We find that the substitution of Pb into Si sites in SiO₂ requires much more energy than substituting Sn in these same sites, primarily due to the larger size of the Pb ions. From these calculated formation energies it is evident that Pb requires far higher temperatures than Sn to be soluble in SiO₂. These results help explain the complex processes which take place upon implantation and determine the final products.     

Velocities of Disappearance and Lifetime of Faces of Growing Crystals

The formulae for absolute R_disap and relative R velocities of disappearance and lifetime τ of faces of growing crystals have been derived for stationary growth. It was shown that the quantities are determined by the relative growth velocity R_A/R_critA of the vanishing face A with respect to the critical growth velocity R_critA and by the geometry of a crystal expressed by the trigonometric functions of interfacial angles β and γ formed between face A and the adjacent faces. R increases and τ decreases with the increase in R_A/R_critA to certain limiting values. The calculations have been verified and illustrated by the experimental results for triclinic potassium bichromate (KBC) crystals. Results enable ones to predict values of velocities of disappearance and lifetimes of undesirable, supplementary faces of any real crystal.     

Characterization of deposits produced by TEA CO2 pulsed laser ablation of silicon mono- and dioxide

Silicon based deposits were prepared by TEA CO₂ pulsed laser ablation (PLA) of SiO and SiO₂ targets in the atmosphere of selected gases (N₂, He, Ne, Ar, Kr). These deposits possess high specific area of several hundreds m² per gram. Owing to the high specific area, some chemical groups and hydrogen related radical were detected by means of FTIR and EPR analyses and theoretical calculations: silyl (E′ center) Si, silylen Si:, silanon SiO, POL (peroxy linkage) SiOOSi and/or NBOHC (non-bridging oxygen hole center) SiO, POR (peroxy radical) SiOO and dioxysilirane Si(O)₂. In SiO₂ deposits the concentration of silyl Si resp. POR SiOO was determined to be 5.8 × 10¹⁸/g resp. 6.2 × 10¹⁹/g. In SiO deposits the ratio [Si:]:[Si] = (3.1-5.7) × 10¹⁹/g: (5.3-9.8) × 10¹⁹/g was measured. Estimated concentration of [Si] in deposits was increased nearly five times in comparison with SiO target. After exposure of the SiO deposits to H₂ EPR doublet with hyperfine splitting of 7.7 mT was observed. The best agreement between calculated theoretical and experimental values was found for the model [(HO)₃SiO]₂HSi. FTIR measurements and calculations of the silanol theoretical model clusters enabled us to discuss the chemical surroundings of the silanol and to determine the defects in the deposits.     

The precipitation of sparingly-soluble metal ‘oxinates’ induction periods and nucleation rates

The precipitation of barium, strontium, calcium, magnesium, zinc, cadmium, lead, cobalt, nickel and copper 8-quinolinolates (‘oxinates’) was studied in buffer solutions (pHs from 10 to 4.5) at 22 °C: the metal cation and overall ‘oxinate’ with ‘oxine’ concentrations were varied from 0.0005 to 0.010 M (and saturation rations varied from 3 to 3.000). The induction periods, before the main growth surge, were measured at different metal oxinate concentrations (C) and saturation ratios S = (C)/S · P_r^1/3. Nucleation rates were determined from combined measurements of induction periods and final crystal numbers. Nucleation rates varied with saturation ratios according to the relation \documentclass{article}\pagestyle{empty}\begin{document}$ R_n = k_1 \cdot S^8 {\rm\ nuclei cm}^{ - {\rm 3}} {\rm sec}^{ - {\rm 1}} $\end{document} Induction periods decreased with increasing concentration and supersaturation; over the range t > 3.000 to < 1 sec, . Where t and t were factors that depended on nucleation rates and metal salt solubility. t values decreased and t values increased with decreasing solubility. Precipitation occurred through homogeneous nucleation. Low nucleation rates and prolonged induction periods in solutions of medium to high supersaturation were related to slow rate-determining stages in nucleus formation and to complex formation between metal cation and oxinate anion.     

Hyperfine structure of Cr5+ EPR spectra in X-irradiated potassium halide crystals doped with CrO and Ca2+

The hyperfine structure has been investigated in the EPR spectra of X-irradiated KCl: CrO, Ca²⁺ and KBr: CrO, Ca²⁺ crystals. Preliminarily spectra were simplified by means of heating the crystals up to 400 K for KCl and 440 K for KBr, that destroys the less stable CrO · V centers. It is ascertained, that principal directions of g- and A-tensors do not coincide, and principal A-values are determined. Calculations, making use of the experimental meanings of g- and A-tensor components, showed, that the degree of distortion of oxygen tetrahedra in CrO · Ca²⁺ · V centers is almost the same in both KCl and KBr crystals; besides, these calculations suggest the existence of a strong covalent bonding between the central Cr⁵⁺ ion and four oxygen ligands in CrO ions.     

Dependence of the Electric Properties and the Positron Lifetimes on the Dopant Content in La-doped SrTiO3

The resistivity, the dielectric constant, and the positron lifetimes in La-doped SrTiO₃ have been measured for La content x of 0—10 at.%. It was found that with increasing x, the variations of the resistivity and the dielectric constant and the positron lifetime parameters are nonmonotonic. The positron experiments have shown that the La-doping induces mainly formation of Sr vacancies and variation of Sr vacancy configuration; the most probable configuration is the isolated Sr vacancies (V) as x < 0.5 at.%, the associated defects (La V) for 0.5 < x < 1 at.%, and the associated defects (2 La V) above x = 1 at.%. The results suggest that the variation of the resistivity can be regarded as variation of electron density, and the variation of the dielectric constant results mainly from variations of the space-charge polarizaion and Sr-vacancy concentration and configuration.     

Investigations on electronically conducting oxide systems (XI) electrical conductivity and optical absorption of a -and c-Domain crystals BaVTiO3

BaVTiO₃ single crystals can be grown from a basic BaCl₂ flux. The electric conductivity was measured at a- and c-domain crystals and optical absorption as well as photoconductivity were ascertained at a-domain crystals using plane polarized light in dependence on direction. Properties and their anisotropy are discussed on the basis of their local relations in the ferroelectric host lattice and compared with the properties of BaNbTiTiO₃ single crystals described in the preceding communication.     

Optical and electrical properties of Be doped GaN bulk crystals

Highly resistive GaN : Be was obtained by means of synthesis of Ga+Be with atomic nitrogen under high nitrogen pressure. Activation energy of resistivity is about 1.5 eV. This material exhibits features very different from those observed in highly resistive bulk GaN : Mg. Up to 300 K strong yellow band dominates photoluminescence spectrum in resistive GaN : Be crystals. Positron annihilation studies point to the presence of gallium vacancies, V_Ga. In highly resistive GaN:Mg neither yellow band with considerable intensity, nor detectable concentration of V_Ga was found. We also discuss the puzzling findings in highly resistive bulk GaN : Be of morphological features typical for highly conducting bulk n-GaN material.     

Growth and analysis of barium-sodium niobate crystals

The conditions of growth, monodomenization, and detwinning are considered in order to obtain optically perfect barium–sodium niobate crystals (BSN). Optical homogeneity and that of chemical composition are investigated. It is shown that possible variations of composition in a crystal's volume are below 1%. Thermal E and optical E_g° widths of the forbidden zone are determined in the absorption spectra.     

Thermal expansion anisotropy and individual bond expansion coefficients in ternary chalcopyrite compounds

The individual bond expansion coefficients of the A^IIB^IVC and A^IB^IIIC₂^VI chalcopyrite compounds are calculated from the principal linear thermal expansion coefficients of the lattice parameters using the regular B C tetrahedron model and a model with a temperature independent free parameter of the lattice. It is shown that the bond expansion coefficients derived from the latter model are in better agreement with the trends found for the interatomic forces in the chalcopyrite compounds and observed for the thermal expansion coefficients in the binary AC, A^IIC and BC compounds.     

Erratum to:Microstructure and Rheological Behavior of Stabilized Gold Nanoparticles Hydrosol

Crystallography Reports - An Erratum to this paper has been published: https://doi.org/10.1134/S1063774521340010