Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8eV and 6.5eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrWiO3, but the gap changes from Γ-R point to Γ-X point.     

Around Polygons in ℝ3 and S3

We survey certain moduli spaces in low dimensions and some of the geometric structures that they carry, and then construct identifications among all of these spaces. In particular, we identify the moduli spaces of polygons in ℝ³ and S ³, the moduli space of restricted representations of the fundamental group of a punctured 2-sphere, the moduli space of flat connections on a punctured sphere, the moduli space of parabolic bundles on a sphere, the moduli space of weighted points on ℂℙ¹ and the symplectic quotient of SO(3) acting diagonally on (S ²) ⁿ . All of these spaces depend on parameters and some the above identifications require the parameters to be small. One consequence of this work is that these spaces are all biholomorphic with respect to the most natural complex structures they can each be given. Received: 20 September 1999 / Accepted: 28 November 2000     

Operation and Experiments on LECR3

LECR3 (Lanzhou Electron Cyclotron Resonance ion source No.3) which aims to produce intense highly charged ion beams for atomic physics research, was designed and constructed based on LECR2 (Lanzhou Electron Cyclotron Resonance ion source No.2) with high B mode. In year 2003, according to the arrangements of atomic physics research experiments and the ECR ion source research activities, ion beams of 14 elements were produced on LECR3. The elements include ^16O, ^40At, ^129Xe, ^63Cu, ^65Zn, ^56Fe, ^58Ni, ^26Mg, ^208Pb, ^35C1, ^37C1, ^28Si, ^84Kr and ^181Ta. Many of them were tested for the first time on LECR3 ion source.     

Interaction Between Pr3☎ Pairs and Excitons in CsCdBr3

CsCdBr₃ consists of linear chains of [CdBr₆]^4- octahedra separated by Cs^? ions. The excited states of the covalently bound [CdBr₆]^4- octahedra form the lowest excitonic states of the crystal lattice. The trivalent Pr ions substitute for the divalent Cd ions. For reasons of charge compensation in the linear Cd^2? chains, pair centers of the form Pr^3?-(Cd vacancy)-Pr^3? are predominantly formed. In CsCdBr₃ the optical band gap is wider than the electronic one. This allows to study the interaction between Pr^3? ions and excitons by means of optical spectroscopy. The interaction leads to quantum up- and down-conversion generating one photon from two lower ones in energy and vice versa. Related experiments are discussed.     

Structural and electrical characterization of BiFeO3–NaTaO3 multiferroic

Using a standard high-temperature solid-state reaction technique, polycrystalline samples of (Bi_1?x , Na _x ) (Fe_1?x , Ta _x ) O₃ (x = 0.0, 0.5) were prepared. The formation of the desired materials was confirmed by X-ray diffraction. The surface texture of the prepared materials recorded by scanning electron microscope exhibits a uniform grain distribution with small voids suggesting the formation of high-density pellet samples. The impedance and dielectric properties of the materials were investigated as a function of temperature and frequency. The relative dielectric constant and loss tangent of BiFeO₃ decrease on addition of NaTaO₃ (x = 0.5). The effect of addition of NaTaO₃ on grain and grain boundary contributions in the resistive and capacitive components of BiFeO₃ was studied using complex impedance spectroscopy. The value of activation energy due to both grain and grain boundary of both the samples is nearly same. The nature of variation of dc conductivity confirms the Arrhenius behavior of the materials. Study of frequency dependence of ac conductivity suggests that the materials obey Jonscher’s universal power law and the presence of ionic conductivity.     

Magneto-optical trapping of bosonic and fermionic neon isotopes and their mixtures: isotope shift of the 3P2 ↔ 3D3 transition and hyperfine constants of the 3D3 state of 21Ne

We have magneto-optically trapped all three stable neon isotopes, including the rare ²¹Ne, and all two-isotope combinations. The atoms are prepared in the metastable ³P₂ state and manipulated via laser interaction on the ³P₂ ? ³D₃ transition at 640.2?nm. These cold (T ≈ 1?mK) and environmentally decoupled atom samples present ideal objects for precision measurements and the investigation of interactions between cold and ultracold metastable atoms. In this work, we present accurate measurements of the isotope shift of the ³P₂ ? ³D₃ transition and the hyperfine interaction constants of the ³D₃ state of ²¹Ne. The determined isotope shifts are (1625.9 ± 0.15)?MHz for ²⁰Ne ? ²²Ne, (855.7 ± 1.0)?MHz for ²⁰Ne ? ²¹Ne, and (770.3 ± 1.0)?MHz for ²¹Ne ? ²²Ne. The obtained magnetic dipole and electric quadrupole hyperfine interaction constants are A(³D₃) = (?142.4 ± 0.2)?MHz and B(³D₃) = (?107.7 ± 1.1)?MHz, respectively. All measurements give a reduction of uncertainty by about one order of magnitude over previous measurements.     

Mechanisms and Concentration Dependence of Upconversion Fluorescence in Er^3＋ and Tm^3＋ Codoped Tellurite Glasses

We investigate the upconversion luminescence of Er3^ and Tm^3 codoped tellurite glasses under both the 975 and 80Ohm excitations. By Tm^3 codoping, the Er^3 green emission corresponding to the (^4S3/2, 2H11/2) → 4I15/2 transitions was quenched, while the red emission corresponding to the ^4F9/2 → ^4I15/2 transition was selectively sensitized. The red emission has a maximum in the range where the ratio of Er^3 - to Tm^3 -content is about two and its fluorescence intensity becomes 1.5 and 5 times larger at the maximum than those in the absence of Tm^3 for 975 and 800 nm excitations, respectively. The results were explained considering the influence of energy transfers between these two active ions.     

Optical properties and upconversion in Yb3+—Tm3+ co-doped oxyfluoride glasses and glass ceramics

A theoretical study has explored the changes brought upon the electron density of the open (C_2v) and cyclic (D_3h) forms of ozone by protonation. Although protonation results in a strong deformation of the electron density of ozone with notably different charge distributions for the stable forms of O₃H⁺, the electric dipole polarizability is almost stable for the open protonated species. The polarizability of the cyclic form is less affected by protonation than that of the open one. The anisotropy of the dipole polarizability discriminates very clearly between open and closed protonated ozone. We expect the present findings to advance our understanding of the chemical reactivity of O₃H⁺.     

Growth,defects,and properties of GdCa4O（BO3）3 and Nd：GdCa4O（BO3）3 crystals

Pure and neodymium-doped gadolinium calcium oxoborate crystals of high quality were grown by the Czochralski method.The orientation of crystal was precisely determined,and the samples for measurements were prepared.Through synchrotron x-ray topography and high-resolution x-ray diffractometry,the twin structure was discovered.Some properties such as the figure of merit value,and dielectric,piezoelectric,and elastic constants were meausured along with a discussion of the anisotropy of the laser properties.     

The power and limits of the Judd—Ofelt theory: a case of Pr3+ and Tm3+ acetates and dipicolinates

Electronic absorption spectra of crystals and solutions of praseodymium and thulium acetates and dipicolinates are reported. The influence of spectral properties of both ligands on intensities of the f—f transitions in the crystals studied is discussed. In the near-IR region, overtone vibrations of ligands are strongly coupled with the f—f transitions, particularly with the hypersensitive ones. In the UV spectral range, absorption bands of the π → π?, n → π? and possible charge transfer of metal ? ligand transitions affect f—f transitions and should also be taken into account. The phenomenological Judd—Ofelt parameters evaluated for praseodymium complexes in solution and crystals are meaningless, because no set of intensities unbiased by ligand transitions and/or neighbouring f-d configurations is available. For Tm³⁺ compounds the Judd-Ofelt analysis has given quite good results, however no significant influence of the metal ion environment changes on the Ωλ parameters can be observed.     

Slow and monoenergetic (3Heμ−)+ beam production and novel applications

Based upon the recent discovery at UT MSL/KEK, a new idea is proposed for producing a slow and monoenergetic (3.2 keV) (³He^–)⁺ ion beam by using particle decay of the (d³He) muon molecule formed during the (d) to³He transfer reaction. The proposed intense (³He) beam as well as the less intense (⁴He) beam will open up way to various new types of important CF experiments.     

Multiphoton ionization and dissociation of CH_3I at 266 and 355 nm

The mechanisms of multiphoton ionization(MPI)and dissociation of CH_3I have been studied using time- of-flight(TOF)mass spectrometer at 266 and 355 nm.MPI mass spectrum at 266 nm consists mostly of fragment ions.This is consistent with a neutral-fragment photoionization mechanism in which rapid one-photon dissociation occurs from the repulsive potential energy surface followed by MPI of neutral photofragments.The observation of parent ions at 355-nm excitation is indicative of parent-ionic ladder mechanism in which the parent ions are produced directly by two-photon excitation resonantly excited to Rydberg C state and then ionized through additional one-photon absorption to produce CH_3I~ .Fragment ions are produced by dissociation of CH_3I~ .     

Energy Spectra, g Factors and Their Pressure-Induced and/or Thermal Shifts of SrTiO3:Cr3 and SrTiO3:Mn4 Ⅲ: R-Line Thermal Shifts of SrTiO3:Mn4

By taking into account all the irreducible representations and their components in the electron-phonon interaction (EPI) as well as all the levels and the admixtures of basic wavefunctions within d3 electronic configuration,the values of the parameters in the expressions of thermal shift (TS) from EPI for the ground level, R level and R line of SrTiO3:Mn4 have been evaluated; the R-line TS and various contributions to it have been calculated in the low-temperature region. It is found that all the three terms of R-line TS from EPI relevant to the lattice vibration are red shifts. The Raman term is the largest, the neighbor-level term is the second, and the optical-branch term is very small over the range of T ≤ 80 K. The contribution to R-line TS from thermal expansion has been approximately neglected in this work. The very strong EPI relevant to its lattice vibration for SrTiO3:Mn4 causes its R-line TS to be an unusually large red-shift. Only by taking into account the strong softening of the low-frequency acoustic modes of the lattice vibration at low temperatures, can we successfully explain the variation of R-line TS of SrTiO3:Mn4 with temperature.``     

First-principles calculations and Bader analysis of oxygen-deficient induced magnetism in cubic BaTiO3−x and SrTiO3−x

The possibility of oxygen deficient induced magnetism in cubic BaTiO₃ (BTO) and SrTiO₃ (STO) perovskites is investigated by first-principles calculations, using the projector-augmented-wave method, within the generalised gradient approximation (GGA) and generalised gradient approximation with on-site effect (GGA + U), for the exchange correlation potential. For non-stoichiometric BaTiO_3?x and SrTiO_3?x, supercells were created in order to have two vacancy concentrations, i.e. x?=?0.125, 0.083. Spin charge distributions and magnetic moments associated with each ion, including local density of states projected in Bader atoms, were analysed by performing a full Bader charge analysis. Results show that oxygen vacancies could induce magnetism in BaTiO_3?x with x?=?0.125 and x?=?0.083 under GGA and GGA + U approximations. For SrTiO_3?x with x?=?0.125, ferromagnetism is induced with GGA, whereas with GGA + U the non-magnetic state is retained. On the other hand, with x?=?0.083, ferromagnetism is induced under GGA and GGA + U.     

Electronic structure and optical properties of LiXH3 and XLiH3 （X= Be,B or C）

The equilibrium lattice constant, the cohesive energy and the electronic properties of light metal hydrides LiXH3 and XLiH3 （X = Be, B or C） with perovskite lattice structures have been investigated by using the pseudopotential plane-wave method. Large energy gap of LiBeH3 indicates that it is insulating, but other investigated hydrides are metallic. The pressure-induced metallization of LiBeH3 is found at about 120 GPa, which is attributed to the increase of Be-p electrons with pressure. The electronegativity of the p electrons of X atom is responsible for the metallicity of the investigated LiXH3 hydrides, but the electronegativity of the s electrons of X atom plays an important role in the metallicity of the investigated XLiH3 hydrides. In order to deeply understand the investigated hydrides, their optical properties have also been investigated. The optical absorption of either LiBeH3 or BeLiH3 has a strong peak at about 5 eV, showing that their optical responses are qualitatively similar. It is also found that the optical responses of other investigated hydrides are stronger than those of LiBeH3 and BeLiH3 in lower energy ranges, especially in the case of CLiH3.     

Synthesis and characterization of phosphorescent iridium complexes of 6-chloro-3-phenylpyridazine and 3-chloro-6-(3′-methoxy-phenyl)-4-methyl-pyridazine

The preparation and photophysics of organometallic Ir(III) complexes with 3-phenylpyridazine (H6Clppdz) and its derivative are reported. IrCl₃ · nH₂O reacts with H6Clppdz, and 3-chloro-6-(3^′-methoxyphenyl)-4-methyl-pyridazine (MCOMppdz) to give the corresponding chloride-bridged dimers, (6Clppdz)₂Ir(μ-Cl)₂Ir(6Clppdz)₂ and (MCOMppdz)₂Ir(μ-Cl)₂Ir(MCOMppdz)₂ in good yields. These chloride-bridged dimers are cleaved with 2-pyrazinecarboxylic acid (Hpyzc), 2-picolinic acid (Hpic), acetylacetone (Hacac), and 2,2,6,6-tetramethyl-3,5-heptanedione (Htmd) to give the corresponding monomer, (6Clppdz)₂Ir(pyzc), (6Clppdz)₂Ir(pic), (6Clppdz)₂Ir(acac), (6Clppdz)₂Ir(tmd), (MCOMppdz)₂Ir(acac), and (MCOMppdz)₂Ir(tmd), respectively. The complexes show bright orange to red luminescence at room temperature and the emission wavelenghts are affected by the ancillary ligands as well as cyclometalating ligands (593–664 nm).     

Luminescence Spectra of YGG：RE^3＋, Bi^3＋ （RE = Eu and Tb） and Energy Transfer from Bi^3＋ to RE^3＋

We investigate the luminescence properties of Bi^3＋ and RE^3＋ （RE = Tb or Eu） in a Y3Ga5O12 （YGG） host system. The additional doping of Bi^3＋ can enhance the luminescence of Th^3＋ or Eu^3＋ in this host. Energy transfer from Bi^3＋ to Tb^3＋ and Eu^3＋ is observed and the mechanism of energy transfer is investigated. Mechanism of energy transfer can be explained as electric multipole interaction since the Bi^3＋ emission band and Tb^3＋ or Eu^3＋ excitation band overlaps and the Bi^3＋ emission intensity decreases while the intensity of Tb^3＋ or Eu^3＋ increases with the increase of Tb^3＋ or Eu^3＋ concentration. Therefore, Bi^3＋ ion is a kind of efficient sensitizer to the Tb^3＋ and Eu^3＋ activators in the Y3Ga5O12 host.