Search results for "tetragonal crystal"
showing 10 items of 216 documents
Tetragonal-to-orthorhombic structural phase transition at 90 K in the superconductor Fe(1.01)Se.
2009
In this Letter we show that superconducting ${\mathrm{Fe}}_{1.01}\mathrm{Se}$ undergoes a structural transition at 90 K from a tetragonal to an orthorhombic phase but that nonsuperconducting ${\mathrm{Fe}}_{1.03}\mathrm{Se}$ does not. High resolution electron microscopy at low temperatures further reveals an unexpected additional modulation of the crystal structure of the superconducting phase that involves displacements of the Fe atoms, and that the nonsuperconducting composition shows a different, complex nanometer-scale structural modulation. Finally, we show that magnetism is not the driving force for the phase transition in the superconducting phase.
Structure and electrical resistivity of mixed-valent EuNi2P2 at high pressure.
2014
The structural properties and electrical resistivity of homogeneous mixed-valent EuNi2P2 are studied at pressures up to 45 GPa. No structural phase transition is observed in the whole pressure range and the overall pressure behavior of the structural parameters is similar to that of related compounds in the collapsed tetragonal ThCr2Si2-type structure. Electrical resistivity measured up to 31 GPa at temperatures between 4 and 300 K exhibits continuous changes from the behavior typical for a mixed-valent Eu system to that of a normal metallic system at pressures above 20 GPa, indicating a transition of the strongly mixed-valent Eu atoms with a valence ~2.5 towards a pure trivalent state. No …
Luminescence of ZrO<sub>2</sub> Nanocrystals
2005
The luminescence of nanocrystalline tetragonal and cubic ZrO2 has been investigated. The tetragonal undoped ZrO2 revealed two luminescence bands, at ~2.0 eV and 2.7 eV , but only one band at ~2.7 eV was observed from cubic ZrO2. This luminescence was shown to be intrinsic. The regular zirconium-oxygen complex excited state is suggested as being responsible for intrinsic luminescence.
The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels.
2012
The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in a promising nuclear fuel-uranium mononitride (UN). A simple method for solving the multiple minima problem in DFT+U simulations and insure obtaining the correct ground state is suggested and applied. The crucial role of spin-orbit interactions in reproduction of the U atom total magnetic moment is demonstrated. Basic material properties (the lattice constants, the spin- and total magnetic moments on U atoms, the magnetic ordering, and the density of states) were calculated varying the Hubbard U-parameter. By varying the tetragonal unit cell distortion, the meta-stable states have been care…
Synthesis and Characterization of Iron-Doped ZrSiO4 Solid Solutions from Gels
2011
The mechanism of formation and the structural features of tetragonal Fe–ZrO2-amorphous silica composites and particulated Fe-doped ZrSiO4 solid solutions were studied. A series of specimens with compositions Fex–ZrSiO4, 0 ≤ x ≤ 0.10 were prepared by sol–gel techniques and thermally annealed over the range of temperature between 400°C and 1600°C. Results confirmed the formation of tetragonal Fe–ZrO2 solid solution as first crystalline phase on the whole process leading to Fe-doped ZrSiO4 solid solution. The annealing temperature for the preparation of Fe-containing ZrSiO4 solid solutions was dependent on the nominal amount of iron. The Fex–ZrSiO4 solid solutions, with 0.02 < x < 0.08, were a…
Full Tunability of Strain along the fcc-bcc Bain Path in Epitaxial Films and Consequences for Magnetic Properties
2009
Strained coherent film growth is commonly either limited to ultrathin films or low strains. Here, we present an approach to achieve high strains in thicker films, by using materials with inherent structural instabilities. As an example, 50 nm thick epitaxial films of the ${\mathrm{Fe}}_{70}{\mathrm{Pd}}_{30}$ magnetic shape memory alloy are examined. Strained coherent growth on various substrates allows us to adjust the tetragonal distortion from $c/{a}_{\mathrm{bct}}=1.09$ to 1.39, covering most of the Bain transformation path from fcc to bcc crystal structure. Magnetometry and x-ray circular dichroism measurements show that the Curie temperature, orbital magnetic moment, and magnetocrysta…
Magnetoresistivity and crystal structure of epitaxial La0.67Ca0.33MnO3 films
1998
Abstract We investigated thin-film growth of doped manganites by sputter deposition on SrTiO 3 (1 0 0), MgO (1 0 0) and r -plane Al 2 O 3 (1 0 1¯2) substrates and found an in-plane-oriented growth. The unit cell of the films showed distortions from the simple cubic perovskite structure, represented by a tetragonal unit cell with a′ = b′ = √2 a ; c′ = 2 a . By scanning electron microscopy we investigated the growth morphology of the films. We determined the magnetotransport properties above and below room temperature. Transport at high temperatures is best described by polaron hopping.
Density Functional Theory Calculations On Magnetic Properties Of Actinide Compounds
2011
ABSTRACTWe have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and 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 stabilized for the Hubbard parameter value of U=4.6 eV (while J=0.5 eV) when Dudarev’s formalism is used. UO2 keeps cubic shape in this structure. Two O atoms nearest to each U atom in direction of its magnetic moment move toward this U atom. Neither UN nor PuO2 shows the energetical preference for the rhombohedral distortion, in contrast to UO2, and, thus, no complex 3-k magnetic structu…
Study of Tetragonal Phase in 0.4Na1/2Bi1/2TiO3-(0.6-x)SrTiO3-xPbTiO3Solid Solutions by Second-Harmonic Generation
2015
Description of the local symmetry of relaxor ferroelectrics, especially in connection with nature of polar nanoregions, is one of the key questions in research of relaxor ferroelectrics. Unlike such well-known relaxor ferroelectrics as PbMg1/3Nb2/3O3 and (Pb,La)(Zr0.65Ti0.35)O3, ternary solid solutions 0.4Na1/2Bi1/2TiO3-(0.6-x)SrTiO3-xPbTiO3 show clear coexistence of phases of tetragonal and cubic symmetry, which is established by x-ray diffractometry. Since the second-harmonic generation spectroscopy is a sensitive tool in determination of deviation from symmetry, containing a centre of inversion, it is used as an additional method in characterization of structure in 0.4Na1/2Bi1/2TiO3-(0.6…
Transition metal ions luminescence in neutron irradiated magnesium oxide
2010
The results of investigation of the photoluminescence (PL), its excitation and optical absorption of MgO crystals doped with different concentrations of transition metals exposed to fast neutron irradiation and after annealing are presented. It is suggested that the 440 nm photoluminescence band belongs to the complex V−OH-Fe3+ center with tetragonal symmetry, the ~730 nm PL band observed in the irradiated MgO crystals is connected with defects, generated as a result of decay of the complex V−OH-Fe3+ centers. The near infrared luminescence bands in MgO crystals are connected with Fe3+-Fe3+ exchange coupled pairs.