Search results for "Trigonal crystal system"
showing 10 items of 21 documents
Density functional theory calculations on magnetic properties of actinide compounds
2010
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is the lowest in energy for the Hubbard parameter value of U=4.6 eV (and J=0.5 eV) consistent with experiments when Dudarev's formalism is used. In contrast to UO2, UN and PuO2 show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials.
Complexes of organometallic compounds
1971
Abstract A number of novel compounds of dimethyllead(IV) and diphenyllead(IV) moieties with ligands having a rigid geometry when coordinating, have been prepared and characterized. The goal of the work was the building of model molecules for five-coordinated R 2 Pb IV , with known configuration of the CPbC skeleton. From spectroscopic data it is inferred that the complexes under investigation have a distorted bipyramidal trigonal structure, with the CPbC moiety allocated in the trigonal plane.
Diastereospecific control in the synthesis of enantiomerically pure bis-equatorial rhodium(II) catalysts by chiral phosphanes
2000
The reaction of Rh2(O2CR)4 [R = CH3, CF3] with the chiral phosphane (1S,2S,5R)-(2-hydroxy-5-isopropenyl-2-methylcyclohexyl)(diphenyl)phosphane, (+)PPh2(CH−R*−OH) or its enantiomer (1R,2R,5S)-(2-hydroxy-5-isopropenyl-2-methylcyclohexyl)(diphenyl)phosphane, (−)-PPh2(CH−R*−OH), results in the specific formation of the products (P)-Rh2(μ-O2CR)2(η1-O2CR)2{η2-(+)PPh2(CH−R*−OH)}2 [P(+)1, R = CH3; P(+)2 R = CF3] and (M)-Rh2(μ-O2CR)2(η1-O2CR)2{η2-(−)-PPh2(CH−R*−OH)}2 [M(−)1, R = CH3; M(−)2, R = CF3] in a high yield. Their synthesis, characterisation and catalytic behaviour in metal−carbenoid reactions are reported. X-ray analysis of P(+)2 and M(−)2 shows, in each case, a Rh24+ unit supported by two …
Low-temperature optical absorption of nickel fluosilicate crystals
1964
Abstract The vibronic absorption spectrum of the Ni++ ion in an electric field of trigonal (nearly cubic) symmetry at temperatures down to 4°K is reported and analysed in terms of ligand field and vibronic theory. The positions, widths, shapes and strengths of the bands are satisfactorily explained, together with their associated fine structures. In particular, the complex structure of the red band is well explained in detail as a consequence of the mutual perturbation of the 1E and 3T4 levels, which strongly modifies the vibronic coupling and results in two fairly narrow bands, each showing resolved vibrational structure, superposed on a broad band. A Trees correction term, αL(L+1), helps …
SYNTHESIS AND CHARACTERIZATION OF SB-SUBSTITUTED (K0.5Na0.5)NbO3 PIEZOELECTRIC CERAMICS
2008
ABSTRACT Lead-free piezoelectric ceramics (K0.5Na0.5)(Nb1-xSbx)O3+0.5 mol.%MnO2, where x = 0 ÷ 0.10, with single phase structure and rhombohedral symmetry at room temperature were prepared by conventional ceramic technology. The optimal sintering temperatures of compositions were within 1100°–1140°C. MnO2 functions as a sintering aid and effectively improves the densification. The samples reached density from 4.26 g/cm3 for undoped (K0.5Na0.5)NbO3 to 4.40 g/cm3 for Mn/Sb5+ co-doped ceramics. The co-effects of MnO2 doping and Sb5+ substitution lead to significant improvement in dielectric and piezoelectric properties: e at the Tc increased from 6000 (KNN) to 12400 (x = 0.04), d33 = 92 ÷ 192 …
Raman signal reveals the rhombohedral crystallographic structure in ultra-thin layers of bismuth thermally evaporated on amorphous substrate
2021
Under the challenge of growing a single bilayer of Bi oriented in the (111) crystallographic direction over amorphous substrates, we have studied different thicknesses of Bi thermally evaporated onto silicon oxide in order to shed light on the dominant atomic structures and their oxidation. We have employed atomic force microscope, X-ray diffraction, and scanning electron microscope approaches to demonstrate that Bi is crystalline and oriented in the (111) direction for thicknesses over 20 nm. Surprisingly, Raman spectroscopy indicates that the rhombohedral structure is preserved even for ultra-thin layers of Bi, down to $\sim 5$ nm. Moreover, the signals also reveal that bismuth films expo…
Structure and dynamics in amorphous tellurium and Te-n clusters: A density functional study
2012
Density functional/molecular dynamics simulations have been performed on amorphous tellurium (a melt-quenched sample of 343 atoms at 300 K) and on Te clusters with up to 16 atoms. The former extend our calculations on liquid Te at 560, 625, 722, and 970 K [Phys. Rev. B 81, 094202 (2010)]. We discuss trends in structures (including those of other group-16 elements), electronic densities of states, and vibration frequencies. Chain structures are common in S and Se, but the chains in amorphous Te are short, and branching sites with threefold-coordinated atoms are common. The energy difference between two- and threefold local coordination depends sensitively on the exchange-correlation function…
Influence of Unaxial Pressure on Electric Properties of (1-x)PSN-xPLuN Solid Solutions (0.75 ≤ x < 1)
2007
(1-x)PSN-xPLuN ceramics with single phase perovskite structure and rhombohedral symmetry at room temperature were prepared by solid-state reaction method. The influence of unaxial pressure (0–1500 bars) on dielectric properties of these compounds were studied. It is found that these materials are sensitive to external stress. This includes the shift of phase transitions, diffuseness of dielectric permittivity characteristics and the decrease of the thermal hysteresis of the permittivity and field-polarization hysteresis. These changes of properties could be connected with the change in domain structure, the elastic change of distances between ions and the change in defects density.
Synthesis, microstructure and dielectric properties of (1−x)PSN−xPLuN
2008
Ceramic lead niobates and their solid solutions PSN–PLuN (pure lutecium niobate) were synthesized by solid state reactions. The sequence of phases formed at PSN–PLuN synthesis has been studied by X-ray analysis. Their symmetry changed from rhombohedral for PSN to pseudo-monoclinic for the 0.75PSN–0.25PLuN compositions. The performed EDS investigations revealed that the samples PSN–PLuN are perfectly sintered. They contain a little glassy phase and their grains are well shaped. The increase of lutecium content in the examined solid solution caused downward shift of the temperature of the phase transition. The decrease of the achieved permittivity values ϵ was observed as well.
Effect ofA-site andB-site substitution on the infrared reflectivity spectra ofLa1−yAyMn1−xBxO3(A=Ba,Sr;B=Cu,Zn,Sc;0<y<~0.3;0<~x<~0.1)mang…
2003
We have measured the infrared reflectivity spectra of ${\mathrm{La}}_{1\ensuremath{-}y}[\mathrm{Sr}(\mathrm{Ba}){]}_{y}{\mathrm{Mn}}_{1\ensuremath{-}x}[\mathrm{Cu}(\mathrm{Zn},\mathrm{Sc}){]}_{x}{\mathrm{O}}_{3}$ $(0lyl~0.3,0l~xl~0.10)$ manganites, in a wide frequency $(100\char21{}4000{\mathrm{cm}}^{\ensuremath{-}1})$ and temperature (80 K\char21{}300 K) range. The reflectivity spectra were analyzed by a fitting procedure based on a model that includes Drude, midinfrared electronic, and phonon oscillator contributions to the dielectric constant. Six infrared active ${(3A}_{u}$ and ${3E}_{u})$ modes of rhombohedral symmetry are clearly observed. We assigned all observed modes according to e…