Raman spectroscopy study of BaI2 :Eu and SrI2 :Eu scintillator crystals

Europium-doped barium and strontium iodide crystals are high light yield scintillator materials with excellent energy resolution. In this communication, BaI₂:Eu and SrI₂:Eu single crystals with space groups of Pnma () and Pbca () respectively were grown from the vertical Bridgman method. The crystals were investigated with polarized Raman spectroscopy at temperatures varied from 77 to 300 K. The observed Raman-active modes for each crystal were assigned with the help of group theory analysis. It is found that the absence of the site symmetry leads to splitting of a spectral line in Pnma structure into two lines in the Pbca structure. Structural defects including dark spots formed during crystal growth and new species produced from hydration were characterized.     

Low-loss amorphous silicon-on-insulator technology for photonic integrated circuitry

We report the fabrication of low-loss amorphous silicon photonic wires deposited by plasma enhanced chemical vapor deposition. Single mode photonic wires were fabricated by 193 nm optical lithography and dry etching. Propagation loss measurements show a loss of 3.46 dB/cm for photonic wires and 1.34 dB/cm for ridge waveguides.     

First-principles study on the formation energies of intrinsic defects in LiNbO3

First-principles plane-wave ultrasoft pseudopotential method within local density approach (LDA) has been used to study three possible vacancy-defect models for non-stoichiometric lithium niobate (LiNbO₃): (1) the oxygen-vacancy model , (2) the niobium-vacancy model , and (3) the lithium-vacancy model . The corresponding formation energies are obtained via energy minimization of a supercell. In Nb-rich environment, the calculated defect formation energies, both under oxidation and reduction conditions, show little effect on the intrinsic defect structures. We find that the lithium vacancy model has the most stable configuration in the non-stoichiometric lithium niobate crystals. Our calculations also show that the formation of any type of neutral defects and Frenkel pairs in a Nb-rich environment is difficult.     

Radiation and thermally induced effects in YAlO3:Mn crystals

We have studied effects induced by γ-radiation and temperature in Mn-doped YAlO₃ crystals. The studies have been performed by means of optical spectroscopy that include measuring of optical absorption changes induced by γ-radiation and elevated temperature as well as thermally stimulated luminescence (TSL). It has been shown that under γ-irradiation of YAlO₃:Mn crystals, along with the ionization of Mn_Al⁴⁺ ions (Mn_Al⁴⁺→Mn_Al⁵⁺+e⁻), some additional coloration processes take place. This additional coloration is characterized by a wide intense band centered at 26,000- that is ascribed to color centers intrinsic to YAlO₃ lattice. This coloration is removed by the way of crystal warming at , while the coloration caused by Mn_Al⁵⁺ ions is removed at higher temperature . The observed TSL glow of irradiated crystals reveals three peaks near 360, 400 and that correspond to three types of traps. Parameters of the traps have been determined. The TSL emission corresponds to intra-center luminescence of Mn_Al⁴⁺ and Mn_Y²⁺ ions. The possible ionization and trapping mechanisms in YAlO₃:Mn crystals are discussed.     

First-principles study of arsenic impurity clusters in molecular beam epitaxy (MBE) grown HgCdTe

The understanding of the microstructures of the arsenic tetramer , dimer , and singlet of HgCdTe is important to explain the high electrical compensation of molecular beam epitaxy (MBE) samples and the conversion to p-type behavior. The stable configurations were obtained from the first-principles calculations for the arsenic cluster defects [ (n=1, 2, and 4)] in as-grown HgCdTe. According to the defect formation energies calculated under Te-rich conditions, the most probable configurations of , , and have been established. For the optimized and the energy is favorable to combine in a nearest neighboring mercury vacancy , and the corresponding configurations can be used to explain the self-compensated n-type characteristics in as-grown materials. is likely to be more abundant than in as-grown materials, but arsenic atoms are more strongly bounded in than in , thus more substantial activation energy is needed for than that for . The atomic relaxations as well as the structural stability of the arsenic defects have also been investigated.     

First-principles study of the H and F centers in LiYF4

We have investigated the electronic structures of the LiYF₄ containing interstitial fluorine atoms and F center (a fluorine ion vacancy trapping an electron) using first-principles density functional theory. It is found that the interstitial fluorine atoms in two different interstitial positions would combine with its nearest neighbor two or three formal lattice fluorine ions forming fluorine molecular ions or by different ways, which would cause the 260 nm absorption band. Simultaneously, our study indicates that one electronic state appears in the forbidden band of the perfect LiYF₄ crystal resulting from the F center in the LiYF₄ crystal. And the energy difference of this electronic state and the bottom of the conduction band is 3.74 eV, corresponding to the 331 nm absorption band. It is predicted that the 330 nm absorption band could arise from the F center in LiYF₄ crystals.     

Non-linear dielectric effect in the isotropic phase of antiferroelectric liquid crystals

We have theoretically studied the non-linear dielectric effect in the isotropic phase of antiferroelectric liquid crystals on the basis of phenomenological theory. We find an analytical expression for the non-linear dielectric effect in the isotropic phase of the transition. The temperature dependence of the non-linear dielectric effect is presented in the isotropic phase of the transition.     

First-principles study on the electronic structures and absorption spectra for the PbWO4 crystal with lead vacancy

The electronic structures and absorption spectra for the perfect PbWO₄ (PWO) crystal and the crystal containing lead vacancy have been calculated using density functional theory code CASTEP with the lattice structure optimized. The calculated absorption spectra of the PWO crystal containing exhibit seven absorption bands peaking at 1.72 eV (720 nm), 2.16 eV (570 nm), 2.81 eV (440 nm), 3.01 eV (410 nm), 3.36 eV (365 nm), 3.70 eV (335 nm) and 4.0 eV (310 nm), which are very close to the experimental values. It predicts that the 330, 360, 420, 500-750 nm absorption bands are related to the existence of in the PWO crystal.     

Polarization-independent low-pass spatial filters based on one-dimensional photonic crystals containing negative-index materials

A new application of one-dimensional photonic crystals containing negative-index materials is proposed as low-pass spatial filters. Through optimizing the parameters of defect layer, a series of polarization-independent defect modes in the zero-average-index gap of the photonic crystals are obtained with the increase of the incident angle. Based on these defect modes, polarization-independent low-pass spatial filters are designed. The spatial-frequency bandwidth of the spatial filters can be adjusted by changing the period number of the defective photonic crystal structures. In addition, the effect of the losses of negative-index materials on the spatial filters is considered.     

Direct nanosecond Nd→Ce nonradiative energy transfer in cerium trifluoride laser crystals

Using third harmonics of LiF:F₂⁺ tunable color center laser excitation and selective fluorescence detection the temperature and concentration dependencies of fluorescence decay curves of the high-lying manifold of the Nd³⁺ ion were measured in CeF₃ crystals. As a result the temperature dependence of energy transfer kinetics from the manifold of the Nd³⁺ donor ions to the manifold of the acceptor Ce³⁺ ions in the ordered practically 100% filled crystal lattice was determined for 13-. Based on the temperature dependence the mechanisms and the channels of the Nd→Ce nonradiative energy transfer have been recognized. The net growth of the resonance Nd→Ce energy transfer rate in the temperature range from 25 to is found to be almost 3 orders of magnitude from 9.0×10⁴ to .In a crystal a significant contribution of the Nd→Nd resonance energy transfer to the manifold quenching is found for 20- and its channel and mechanism are suggested.Discussion of the possibility of subpicosecond and picosecond nonradiative energy transfer in rare-earth doped laser crystals is provided.     

The effect of the Bi source on optical properties of Bi2Te3 nanostructures

nanostructures were synthesized by using different Bi sources via a simple solvothermal process, in which and BiCl₃ were used as the Bi sources. Optical properties of nanostructures prepared with and BiCl₃ as the Bi sources were investigated by micro-Raman spectroscopy. The Raman scattering spectrum of hexagonal nanoplates prepared by using as the Bi source shows that the infrared (IR) active mode A_1u, which must be odd parity and is Raman forbidden for bulk crystal due to its inversion symmetry, is greatly activated and shows up clearly in the Raman scattering spectrum. We attribute the appearance of the infrared active A_1u mode in the Raman spectrum to crystal symmetry breaking of hexagonal nanoplates. However, the Raman scattering spectrum of nanostructures with irregular shape prepared by using as the Bi source only exhibits the two characteristic Raman modes of crystals. Micro-Raman measurements on nanostructures with different morphologies offer us a potential way to tailor optical properties of nanostructures by controlling the morphologies of the nanostructures, which is very important for practical applications of nanostructures in thermoelectric devices.     

Model calculations of the energy band structures of double stranded DNA in the presence of water and Na ions

Using the ab initio Hartree-Fock crystal orbital method in its linear combination of atomic orbitals form we have calculated the band structures of poly(-) and poly(-). Here, besides the nucleotide bases, the sugar and phosphate parts of the nucleotide were also taken into account together with their first water shell and Na⁺ ions. We use the notation with a tilde above the abbreviation of a base for the whole nucleotide; for instance poly() means a guanine base with the deoxyribose and PO₄⁻ groups to which it is bound. The obtained band structures were compared with previous single chain calculations as well as with the earlier poly(-) and poly(-) calculation without water but in the presence of counterions. One finds that all the bands of poly(-) and poly(-) are shifted considerably upwards as compared to the previous single chain results (poly(), poly(), poly() and poly()). This effect is explained by the ∼0.2e charge transfer from the sugars of both chains to the nucleotide bases. The fundamental gaps between the nucleotide base-type highest filled and lowest unfilled bands are decreased in both cases by 1-3 eV, because the valence bands are purine-type and the conduction bands pyrimidine-type, respectively, while in the case of single homopolynucleotides they belong to the same base. We also pointed out that the LUMO is mainly Na⁺-like in both investigated cases and several unoccupied bands (belonging to the Na⁺ ions, the phosphate group and the water molecules) can be found between this and the first unoccupied pyrimidine-like empty band.     

Structural and vibrational studies of anilinium nitrate

The crystals of anilinium nitrate, , were obtained by slow evaporation of an aqueous solution. The crystals belong to the Pbca (no. 61) space group of orthorhombic system, Z=8, a=10.158(2), b=9.277(2), c=16.177(3) Å. Positively charged anilinium cations and anions are present in the structure. Powder FT IR and FT Raman spectra for normal and deuterated samples are discussed with respect to the crystal structure. DSC measurements do not indicate clearly on the occurrence of phase transition in the temperature region 113-293 K.     

Theoretical study of local lattice structure of Mn in perovskite fluorides A2MF4 (A=K, Rb; M=Mg, Zn, Cd) series

A theoretical method for investigating the inter-relation between the molecular structure and electronic structure has been established on the basis of the 252×252 complete energy matrices for a 3d⁵ configuration ion in a tetragonal ligand field. By means of this method, which is independent of the X-ray diffraction, the local structure of the paramagnetic Mn²⁺ ion in perovskite fluorides A₂MF₄ (A=K, Rb; M=Zn, Mg, Cd) are determined directly by analyzing the EPR spectrum of octahedral Mn²⁺ center in A₂MF₄ crystals and the optical absorption spectrum of the (MnF₆)⁴⁻ cluster. It is shown that, comparing with the octahedral cubic structure, the local micro-structure in the vicinity of Mn²⁺ displays an elongated distortion when and a compressed distortion when , and ΔR vs. as well as ΔR vs. in the distortion region is, respectively, approximately linear. Simultaneously, the theoretical zero-field-splitting parameters , and are in good agreement with the experimental values.