On standardization of low symmetry crystal fields

Standardization methods of low symmetry – orthorhombic, monoclinic and triclinic – crystal fields are formulated and discussed. Two alternative approaches are presented, the conventional one, based on the second-rank parameters and the standardization based on the fourth-rank parameters. Mainly f-electron systems are considered but some guidelines for d-electron systems and the spin Hamiltonian describing the zero-field splitting are given. The discussion focuses on premises for choosing the most suitable method, in particular on inadequacy of the conventional one. Few examples from the literature illustrate this situation.     

Structure and electronic properties of MNO3 (M: Li,Na, K,NH4) under pressure: DFT-D study

The structural and electronic properties of crystalline nitrates have been investigated within the framework of density functional theory including van der Waals interactions. Pressure behavior of nitrates has been investigated using semiempirical dispersion correction scheme DFT-D. The optimizations of the crystal structures have been done with full relaxation of the atomic positions and lattice parameters under the experimentally determined crystal symmetries. The pressure dependences of geometrical parameters, band gaps, densities of states, charge distributions, overlap populations and atomic charges are computed. The predicted results agree well with the available experimental data.     

Growth,structural, spectral,optical and electrical properties of 2-aminophenol single crystals

Good quality single crystals of 2-aminophenol were grown by slow evaporation solution growth technique at room temperature. Crystal structure and crystalline nature was determined by X-ray diffraction studies. Prescence of functional groups in the crystal was confirmed by FT-IR analysis. UV transmittance study shows the large transmittance in the entire visible region. Dielectric constant and loss for the crystals were taken at different tempeature. Photoconductivity study exhibits positive nature of the grown crytal. DC conductivity studies were also carried out for the grown crystal.     

A Novel Method for the Improved Skin Whitening Effect Based on Nanostructured Lipid Carrier

The effect of humidity on the holographic grating diffraction efficiency and transmittance kinetics in the E204Q BR gelatin film is investigated. We found a correlation between the accumulation of the red-light absorbing O intermediate in the later part of the E204Q BR photocycle and sharpness (decay to the steady-state) of the holographic recording kinetics. As shown, at humidity exceeding 95% the ratio between the peak and steady-state of the diffraction efficiency for the weak probe beam (670 nm) can reach 8.7 in the E204Q BR film, which is sufficient for realization of an efficient novelty filter.     

Growth,structure and physical properties of gadolinium doped Sr2IrO4 single crystal

A series of Gd-doped Sr₂IrO₄ single crystals were grown using a flux method. Analysis of the temperature-dependent resistance of these crystals reveals that these samples show two-dimensional weak localization at 150 to 300 K, while three-dimensional variable range hopping (VRH) behavior is observed at temperatures lower than 150 K. Two localization lengths are observed in the VRH behavior, with a transition temperature of around 88 K. Correspondingly, temperature-dependent magnetization observations along the ab-plane reveal magnetic anomalies at both 150 and 85 K. This work demonstrates the correlation between the electrical and magnetic properties of 5d transition-metal compounds.     

Characterisation of atomic-scale defects in ODS ferritic alloys by positron annihilation

The vacancy-type defects and their local chemical environment in different ODS alloys produced in the USA (14YWT), China (K5) and Russia (ODS EP-450) are studied. The Angular Correlation of Annihilation Radiation (ACAR), which is one of the positron annihilation spectroscopy method, was used. It was shown that in all alloys, except 14YWT, the dominant type of positron traps are vacancy-like defects, localised in matrix or associated with dislocations and/or interfaces of the incoherent particles. In the case of 14YWT alloy, which contains Y–Ti–O nanoclusters of a high density, the positrons confine and annihilate at O-vacancy pairs or complexes within nanoclusters. It is testified by enhanced electron density in annihilation sites and neighbourhood of Ti and Y atoms. These results, obtained by the ACAR method, indicate that the vacancies play an essential role in the formation of nanoclusters in ODS 14YWT alloy as it was theoretical predicted by first-principle calculations.     

Thermodynamic aspects of carbon redistribution during ageing and tempering of Fe–Ni–C alloys

Carbon redistribution is known to occur during martensite ageing. The two associated processes most discussed in the literature are spinodal decomposition and carbon segregation to defects. In order to elucidate the topic, the ageing and tempering of two Fe–Ni–C alloys have been characterised by means of atom probe tomography and synchrotron radiation diffraction. Upon ageing at room temperature, carbon redistribution is clearly observed, where the process of carbon segregation to defects appears to be most likely to occur. Nevertheless, the possibility of spinodal decomposition is not entirely discarded, and the current work presents a series of discussion points that challenge our current understanding of the thermodynamic of ferrite in steels.     

Structural analysis of Fe3+ centers in Tl2MgF4 and Tl2ZnF4 fluorine compounds

Theoretical analysis of the Fe³⁺ centers observed in Tl₂MgF₄ fluorine crystals have been carried out by means of semi-empirical approaches. The most appropriate models are proposed by matching the theoretically predicted zero-field splitting parameters (ZFSPs) with the experimental ones obtained by EPR spectroscopy. Compression on the MF₆ octahedron of tetragonal (TE) center I is indicated in both Tl₂MgF₄ and Tl₂ZnF₄. A structural model for monoclinic (MO) center II and orthorhombic (OR) Fe³⁺ center IV in Tl₂ZnF₄ is proposed by assuming that the substitution of Fe³⁺ induces both ligand length and angular distortions.