Search results for "Kite"
showing 10 items of 1123 documents
Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model
2016
Abstract A tight-binding variable-charge model aimed at performing large-scale realistic simulations of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is based on the charge equilibration (QEq) method and explicitly takes into account the mixed iono–covalent character of the metal–oxygen bond by means of a tight-binding analytical approach in the second-moment approximation of the electronic structure. The parameters of the model were optimized to reproduce structural and energetic properties of the α-Al2O3 corundum structure at room temperature and pressure. The model exhibits a good transferability between five alumina polymorphs: corundum, Rh2O3(II)-type…
Cyano-bridged perovskite [(CH3)3NOH]2[KM(CN)6],[M: Fe(III), Co(III)] for high-temperature multi-axial ferroelectric applications with enhanced therma…
2020
Highly stable ferroelectrics with reversible high-temperature phase transitions and switchable nonlinear optical behaviour are much coveted targets for emerging optoelectronic applications. Here, we demonstrate a cyano-bridged perovskite [(CH3)3NOH]2[KCo(CN)6] (TMAO-Co), a new analogue of the multi-axial ferroelectric [(CH3)3NOH]2[KFe(CN)6] (TMAO-Fe) with improved thermal stability and enhanced second-order nonlinear optical response. Indeed, for TMAO-Co the Curie temperature (Tc) is shifted to a higher value of ca. 416 K (improvement by ca. 10 K versusTMAO-Fe); the separation between Tc and the decomposition threshold is 46 K. TMAO-Co is a biaxial ferroelectric as revealed by P(E) hysteres…
Inhibition of light emission from the metastable tetragonal phase at low temperatures in island-like films of lead iodide perovskites
2019
Photonic applications based on halide perovskites, namely CH3NH3PbI3 (MAPbI3), have recently attracted remarkable attention due to the high efficiencies reported for photovoltaic and light emitting devices. Despite these outstanding results, there are many temperature-, laser excitation power-, and morphology-dependent phenomena that require further research to be completely understood. In this work, we have investigated in detail the nature of exciton optical transitions and recombination dynamics below and above the orthorhombic/tetragonal ('O'-/'T'-) temperature phase transition (∼150 K) depending on the material continuity (continuous-like) or discontinuity (island-like) in MAPbI3 films…
Dielectric and Polarization Properties of Na0.5Bi0.5TiO3-BaTiO3Solid Solutions with Na and K Niobates
2015
The role of substitution in A- and B-sites of perovskite ABO3 structure in phase transitions is evaluated, comparing (1-y)(0.939Na0.5Bi0.5TiO3-0.061BaTiO3)-yKxNa1-xNbO3 solid solutions with x = 0.0, x = 0.5 and x = 1.0. The influence of deviation from a stoichiometric Na/Bi ratio is also studied. The influence of K0.5Na0.5NbO3, NaNbO3 or KNbO3 reduces mainly to suppressing of ferroelectric properties, like in other perovskite ferroelectrics where Ti is replaced by Nb, and development of the relaxor state. Besides the frequency-dependent dielectric permittivity, the relaxor state in the studied compositions is characterized also by a temperature dependence of critical electric fields, corres…
Raman Studies of Structural Phase Transitions in Perovskite Ferroelectric Sodium Niobate Solid Solutions
2008
Raman spectra are sensitive to interactions between structural units and, consequently, may reflect fine rearrangements of the units of cation sublattice occuring at compositional changes affecting the phase equlibrium and ferroelectric properties of the crystal. Obtaining Raman spectra show the information on disordering of structural units depending on composition of the cation sublattice in real Li x Na 1 − x Ta y Nb 1 − y O 3 ferroelectrics. On the basis of experimental studies shown, that not only the frequency but also intensity of some “rigid” bands may serve as the function of order parameter of phase transition in Landau's theory of the second order phase transition.
Quantum chemical modelling of perovskite solid solutions
2000
In line with our previous study (Eglitis R I et al 1998 J. Phys.: Condens. Matter 10 6271) for a single Nb impurity and Nb clusters in KTaO3 we present here the results of calculations for a series of perovskite KNbx Ta 1−x O3 (KTN) solid solutions (x = 0, 0.125, 0.25, 0.75, and 1). The quantum chemical method of the intermediate neglect of the differential overlap (INDO) combined with the large unit cell (LUC) periodic model is used. According to the INDO calculations, Nb impurity becomes off-centre in KTaO3 already at the lowest studied Nb concentration. Its off-centre displacement is in a good agreement with XAFS measurements. We compare our results with previous FP-LMTO calculations. Pe…
Polymorphism in a π stacked Blatter radical: structures and magnetic properties of 3-(phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[ e ][1,2,4]triazin-4-yl
2020
International audience; 3-(Phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl (2) demonstrates the first example of polymorphism in the family of Blatter radicals. Two polymorphs, 2α and 2β, have been identified and characterized by single crystal X-ray diffractometry and magnetic susceptibility measurements to investigate their magnetism–structure correlations. Both polymorphs form one-dimensional (1D) π stacks of evenly spaced radicals with distinctly different π–π overlap modes. Within the 1D π stacks, radicals are located at evenly interplanar distances, 3.461 Å for 2α and 3.430 Å for 2β. Magnetic susceptibility studies indicate that both polymorphs exhibit antiferromagnetic …
Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study
2014
Abstract La 1 − x Sr x Co 0.25 Fe 0.75 O 3 − δ is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challenging problem. One of the key properties is concentration of oxygen vacancies, which is controlled by their formation energies. Ab initio calculations were employed in order to study the formation of oxygen vacancies in La 1 − x Sr x Co 0.25 Fe 0.75 O 3 − δ perovskites by varying the Sr content from x = 12.5% to 50%. The formation energies were obtained for different stoichiometries as functions of temperature and oxygen partial pressure. For this purpose we calculated the phonon frequencies in t…
Phosphine Oxide Derivative as a Passivating Agent to Enhance the Performance of Perovskite Solar Cells
2021
Defects of metal-halide perovskites detrimentally influence the optoelectronic properties of the thin film and, ultimately, the photovoltaic performance of perovskite solar cells (PSCs). Especially, defect-mediated nonradiative recombination that occurs at the perovskite interface significantly limits the power conversion efficiency (PCE) of PSCs. In this regard, interfacial engineering or surface treatment of perovskites has become a viable strategy for reducing the density of surface defects, thereby improving the PCE of PSCs. Here, an organic molecule, tris(5-((tetrahydro-2H-pyran-2-yl)oxy)pentyl) phosphine oxide (THPPO), is synthesized and introduced as a defect passivation agent in PSC…