Electronic Structure and Optical Property Calculation of an Oxygen Vacancy in NH_4H_2PO_4 Crystals

The electronic structure of perfect ammonium dihydrogen phosphate(ADP) and defective ADP with an oxygen(O) vacancy are calculated by screened-exchange hybrid density functional HSE06. The optimized structural parameters of the defective ADP crystal are analyzed. The PO_4 tetrahedron with an O vacancy is distorted and its symmetry is broken. The band gap of the defective ADP with an O vacancy is about 1.5 eV lower than the perfect ADP, which is due to the new O vacancy defect states near the valence band maximum. Moreover, more peaks appear in the low-energy region(lower than 6 eV) in the curves of the linear optical properties for the defective ADP. The results indicate that the O vacancy will significantly influence the laser damage performance of ADP crystals.     

Powder x-ray diffraction and Rietveld analysis of (C_2H_5NH_3)_2CuCl_4

Structural properties of the organic-inorganic hybrid(C_2H_5NH_3)_2CuCl_4 have been investigated by means of x-ray powder diffraction and Rietveld analysis. A structural phase transition from Pbca to Aba2 occurs at T_4= 240 K, which results in a paraelectric–ferroelectric phase transition. The release of the Jahn–Teller distortion with increasing temperature toward T_4 is revealed by the structural analysis.     

Characterization of inclusions in KD_2PO_4 crystals

The inclusions in conventionally grown KD2PO4(DKDP) crystals are investigated. The inclusions are captured by a light-scattering technique. The sizes are determined by an optical microscope and a transmission electron microscope(TEM), and the compositions are analyzed by time of flight secondary ion mass spectrometry(TOF-SIMS) and an energy dispersive spectrometer(EDS). Two kinds of inclusions are observed in the DKDP crystals: a submicron-scale inclusion and a micron-scale inclusion. The typical submicron-scale inclusions contain growth solution, and their sizes range from tens to hundreds of nanometers, whereas the micron-scale inclusions contain growth solution and the metal element Na, and the sizes are tens of microns. The possible formation mechanisms of the inclusions are discussed, and the influence of the inclusions on laser-induced damage behaviors are analyzed and discussed.     

Investigation of Nd2CuO4 crystal structure at high pressure by neutron diffraction

Abstract

The crystal structure of Nd₂CuO₄ has been studied by neutron diffraction at pressure up to 5 Gpa. The volume compressibility value was determined as 5·6·10^?3/Gpa. The decrease of positional parameter of neodymium at high pressure has been observed. This structural change is explained by pressure induced neodymium ions charge increase.     

Study of phase transition in mixedKD_{2n_D } H_{2n_H } PO_4 crystals by modified molecular field approximationcrystals by modified molecular field approximation

Molecular field approximation is modified for a system of different randomly distributed spins. A one-particle Hamiltonian is obtained by averaging over the physical and chemical configurations of the surroundings. The system of protons and deuterons in mixed \(KD_{2n_D } H_{2n_H } PO_4 \) crystals is investigated by the above method assuming that H and D have different induced dipole moments and tunnelling energies. It is proved, that the critical temperature for this model is a monotonous function of the concentration, so that there exists no analogy with azeotropic mixtures. The model is fitted on the critical temperatures and Curie constants of pure crystals, and these quantities are calculated as functions of the concentration. The results are compared with Janovec's and with Matsubara-Tokunaga's theories.     

Magnetic structure of FeI2 by neutron diffraction experiments

Phase transitions study of FeI₂ in high magnetic field parallel to the anisotropy axis has proved that FeI₂ has an antiferromagnetic structure (below T_N = 9.3 K) more complex than the two sublattices structure characteristic of FeCl₂ and FeBr₂.We performed neutron diffraction experiments, at room temperature and at 4.2 K using a powder sample. The results show that FeI₂ has an antiferromagnetic structure similar to the structure proposed by Keohler for MnBr₂, but with spins oriented along the crystal anisotropy axis perpendicular to the Fe⁺⁺ layers. This spin orientation is in accordance with the results of parallel and perpendicular susceptibilities study.     

The determination of the magnetic structure of DyCrO4 by neutron diffraction

At room temperature DyCrO₄ has the tetragonal zircon structure. Susceptibility measurements show that DyCrO₄ is ferromagnetic below 23 K. Neutron diffraction from a powder sample yield the magnetic structure. Using a computer program, which was developed for the determination of non-collinear and spiral structures, several models allowed by symmetry were compared with the experiment. It turns out that the Dy-moments and the Cr-moments as well order parallel in the a-b-plane. For the Dy-moment a value of 12μ_B and for the ratio of the Cr- to the Dy-moment a value of $\text{1}\text{10}$ was found.     

A single-crystal neutron diffraction study on magnetic structure of CsCo_2Se_2

The magnetic structure of CsCo_2 Se_2 was investigated using single-crystal neutron diffraction technique. An antiferromagnetic transition with the propagation vector(0,0,1) was observed at TN= 78 K. The Co magnetic moment 0.772(6) μB at 10 K pointing in the basal plane couples ferromagnetically in the plane, which stacks antiferromagnetically along the c direction. Tuning and suppressing the interplane antiferromagnetic interaction may be crucial to induce a superconducting state in the material.     

Experimental structure factor of liquid mercury by neutron diffraction

Summary The experimental determination of the static structure factor of liquid mercury at room temperature has been done by employing a neutron beam from a steady source (Triga reactor at Casaccia, Rome). The anomalous behaviour of the structure factor has been found enough in agreement with previous X-ray measurements. The present data have been used to test a potential function including Friedel oscillations, by a Monte Carlo simulation.

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Riassunto Il fattore di struttura statico del mercurio liquido è stato misurato a temperatura ambiente per mezzo della diffrazione di neutroni termici. L'esperimento è stato realizzato presso la sorgente continua della Casaccia (Reattore Triga, Casaccia, Roma). Il comportamento anomalo del fattore di struttura, trovato in esperimenti di diffrazione di raggi X, è confermato dalla presente misura di neutroni. I dati sperimentali sono stati usati per verificare l'ipotesi di un potenziale interatomico contenente le oscillazioni di Friedel. I risultati di una simulazione Monte Carlo sono presentati.

     

The structure factor for liquid bromine by neutron diffraction

Thermal neutrons from steady-state (reactor) and pulsed (linac) neutron facilities have been used to study the structure factor for liquid bromine at 20°C, covering a wide range of values (0·6-35 Å^-1) of the momentum transfer (?Q). The diffraction pattern at high Q-values (>10 Å^-1) gives information on the structural properties of the individual molecules but detailed interpretation is complicated by the vibrational motion which causes a systematic variation in the periodic oscillations of the molecular form-factor. An internuclear distance (bond length) of 2·28 ± 0·01 Å is found to be suitable for data at lower Q-values and has been used in the analysis of the liquid structure. The results show that some form of orientational correlation between molecules must be present and the nuclear (atom) pair correlation function is split into two peaks for the coordination shell corresponding to nearest-neighbour molecules. The results are compared with other studies of liquid bromine and similar neutron experiments for liquid nitrogen and liquid oxygen.     

Studies of the structure of defects in In4Se3 crystals by small-angle neutron scattering

Small-angle neutron scattering is used to study the layered semiconductor In₄Se₃. It is observed that the samples contain inhomogeneities of colloidal dimensions, which are attributed to the precipitation of indium. Annealing reduces the concentration of inhomogeneities. Modeling the system using an ensemble of primary spherical inhomogeneities showed that a single cluster of a rectangular superlattice (2-2-6) contains 24 primary inhomogeneities of radius 13.5±1,5 Å and the distance between them is 70.9±1.5 Å.     

Incommensurate magnetic structure of CeSi as observed by neutron diffraction

The magnetic ordering of the orthorhombic compound CeSi (Pama space group, FeB type of structure, Z = 4) T_n = 5.6 K was investigated by means of powder neutron diffraction in the temperatures 1.5 and 10 K. Our results show that the magnetic ordering is associated with a three dimensionally amplitude-modulated phase which is incommensurate with the crystal lattice with wave vector q = (q_χ,q_y,q_z). The ordered Ce³⁺ moments are confined to the plane (a,b) at an angle of 16.7° with the b direction. It follows from the present data analysis that the dominant wave vector component is q_z, which approximately corresponds to a transversal modulation, however the incommensurateness involves also the q_x and q_y components. The amplitude of the sine wave is μ⁰_j = 1.667μ_B at 1.5 K which corresponds to quite a reduced ordered moment value compared to the Ce³⁺ free ion value gJ = 2.14μ_B.     

Investigation of the structure of multilayer lipid membranes by real-time neutron diffraction

This paper reports on the results of neutron diffraction experiments on the study of structural changes in multilayer lipid membranes as a function of the degree of hydration. The experiments have been performed on a time-of-flight diffractometer at the IBR-2 pulsed reactor (Joint Institute for Nuclear Research, Dubna, Russia) with a dipalmitoylphosphatidylcholine (DPPC) multilayer membrane oriented on a quartz plate. The structural parameters have been determined from the simultaneously measured several (up to five) diffraction orders of reflection, which has made it possible to calculate the profile of the DPPC bilayer structure. A high rate of the measurement of diffraction patterns has allowed one to trace the evolution the lamellar structure of the lipid bilayer in the course of its hydration and dehydration. The minimum time of accumulation of the necessary statistics is 3 min, which has made it possible to determine the characteristic times of transition processes in the membrane with a high accuracy.     

Molecular conformation and liquid structure of 2-propanol through neutron diffraction

The neutron diffraction data analysis of deuterated liquid 2-propanol at room temperature to define its molecular conformation is presented. 2-Propanol being a large molecule with twelve atomic sites, the conformation analysis is tricky and an improved method of data analysis is given. The intermolecular structural correlations, i.e., hydrogen-bonded liquid structure, can be modelled accurately to extract the nature of the average hydrogen-bonded molecular association in liquid state at room temperature. Like other alcohols these are mostly hexamer ring chain (HRC) clusters. The cluster analysis of recent X-ray data available in the literature also support the same liquid structure.     

The antiferromagnetic structure of ErCo2Si2 by neutron diffraction

The magnetic structure of the tetragonal ErCo₂Si₂ compound is determined by neutron diffraction on powder sample at 4.2 K. The magnetic ordering is connected with a symmetry lowering, magnetic space group P_2s$\text{1}$ (Sh⁷₂)k = 000. The structure is collinear antiferromagnetic with the erbium magnetic moments making an angle of 56.2° with the c axis. The magnetic moment value for erbium is 6.75μ_B.     

Study of CeNi4Mn by neutron diffraction

We report neutron diffraction measurements on CeNi₄Mn, which has recently been identified as a soft ferromagnet with a sizeable spin-transport polarization. Our data show conclusively that the Mn atoms occupy a unique site (4c) in the unit cell, which has the symmetry of the cubic MgCu₄Sn-type structure. We infer a moment of 4.6 μ_B on Mn at 17 K, which is oriented ferromagnetically along the {101} plane. The amplitude of the Mn vibrational motion is found to be larger than that of Ce and Ni atoms at all temperatures, thereby lending support to theoretical prediction of rattling phonon modes in this compound.     

Temperature effects on the structure of liquid D-methanol through neutron diffraction

The study of changes in the structure (H-bonded) of liquid alcohols at elevated temperatures is rare probably due to low flash points of these liquids. An indigenously devised special quartz cell is now used to carry out the structural studies of these liquids at elevated temperatures through neutron diffraction. Here, the liquid consists of deuterated methanol and neutron data was collected on the high-Q diffractometer at Dhruva, BARC. The corrected data at elevated temperatures (BP (boiling point) and double the BP) show that there is a large change in the H-bonded structure of this liquid. The pre-peak or hump, known to be signature of H-bonded clusters appears to be present at all the three temperatures studied. In the low-Q (scattering vector) data Ornstein-Zernike (OZ) behaviour is also observed. It is, however, seen that the intramolecular structure does not change very much at higher temperatures. A detailed model analysis is in progress and would be reported later.     

Temperature effects on the structure of liquid D-methanol through neutron diffraction

The study of changes in the structure (H-bonded) of liquid alcohols at elevated temperatures is rare probably due to low flash points of these liquids. An indigenously devised special quartz cell is now used to carry out the structural studies of these liquids at elevated temperatures through neutron diffraction. Here, the liquid consists of deuterated methanol and neutron data was collected on the high-Q diffractometer at Dhruva, BARC. The corrected data at elevated temperatures (BP (boiling point) and double the BP) show that there is a large change in the H-bonded structure of this liquid. The pre-peak or hump, known to be signature of H-bonded clusters appears to be present at all the three temperatures studied. In the low-Q (scattering vector) data Ornstein Zernike (OZ) behaviour is also observed. It is, however, seen that the intramolecular structure does not change very much at higher temperatures. A detailed model analysis is in progress and would be reported later.