Search results for "Crystal system"
showing 10 items of 13557 documents
The effect of Cu substitution on the A1g mode of La(0.7)Sr(0.3)MnO3 manganites
2003
We report on the first Raman data of Cu substituted La(1-y)Sr(y)Mn(1-x)Cu(x)O3 (0 < x < 0.10 and 0.17 < y < 0.3, accordingly in order to have the same Mn(4+)/[Mn(4+)+Mn(3+)] ratio), collected in the frequency range 100-900 cm-1 and at room temperature, with parallel and crossed polarizations of the incident and scattered light. Spectra were fitted with a Drude-Lorentz model, and peaks at 190-220 and 430 cm-1, together with two broad structures centered at near 500 and 670 cm-1, have been found. We also have observed that the A1g mode is substantially shifted with increasing Cu substitution. The A1g phonon shift is a linear function of the tolerance factor t and the rhombohedral …
Ab initio DFT+U study of He atom incorporation into UO(2) crystals.
2009
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the low temperature anti-ferromagnetic UO2 phase using several exchange-correlation functionals within the spin-polarized local density (LDA) and generalized gradient (GGA) approximations. In all these DFT calculations we included the on-site correlation corrections using the Hubbard model (DFT+U approach). We analysed a potential crystalline symmetry reduction and confirmed the presence of the Jahn-Teller effect in a perfect UO2. We discuss also the problem o…
Application of elastostatic Green function tensor technique to electrostriction in cubic, hexagonal and orthorhombic crystals
2002
The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and orthorhombic symmetry. The tensorial kernels appearing in the expressions for effective nonlocal interaction of electrostrictive origin are derived explicitly and their physical meaning is illustrated on simple examples. It is argued that the bilinear coupling between the polarization gradients and elastic strain should be systematically included in the Ginzburg-Landau free energy expansion of electrostrictive materials.
High-pressure x-ray diffraction study of SrMoO4 and pressure-induced structural changes
2007
SrMoO4 was studied under compression up to 25 GPa by angle-dispersive x-ray diffraction. A phase transition was observed from the scheelite-structured ambient phase to a monoclinic fergusonite phase at 12.2(9) GPa with cell parameters a = 5.265(9) A, b = 11.191(9) A, c = 5.195 (5) A, and beta = 90.9, Z = 4 at 13.1 GPa. There is no significant volume collapse at the phase transition. No additional phase transitions were observed and on release of pressure the initial phase is recovered, implying that the observed structural modifications are reversible. The reported transition appeared to be a ferroelastic second-order transformation producing a structure that is a monoclinic distortion of t…
High-pressure structural phase transitions in CuWO4
2010
We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and lattice-dynamics calculations. Experiments provide evidence that a structural phase transition takes place at 10 GPa from the low-pressure triclinic phase (P-1) to a monoclinic wolframite-type structure (P2/c). Calculations confirmed this finding and indicate that the phase transformation involves a change in the magnetic order. In addition, the equation of state for the triclinic phase is determined: V0 = 132.8(2) A3, B0 = 139 (6) GPa and = 4. Furthermore, experim…
Electronic structure of two crystallographic forms ofBaRuO3
2000
Electronic structure calculations have been performed to explain the difference in the electronic properties of two crystallographic forms of ${\mathrm{BaRuO}}_{3}.$ The calculations can explain the qualitatively different resistivities of isoelectronic $4H$- and $9R$-${\mathrm{BaRuO}}_{3}$ below 100 K. The difference in symmetry between the hexagonal four-layer ${\mathrm{BaRuO}}_{3}$ and the rhombohedral nine-layer compound allows the formation of a gap for the later. The electronic structure of these hexagonal perovskites is compared with the more familiar cubic perovskite ${\mathrm{CaRuO}}_{3}.$
First principles simulations of F centers in cubic SrTiO 3
2005
Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the t…
X-ray-diffraction study of the crystal structures and orientational glass state ofAr1−x(N2)xsolid solutions
1990
Solid solutions of ${\mathrm{Ar}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$(${\mathrm{N}}_{2}$${)}_{\mathit{x}}$ have been investigated by x-ray powder diffraction in the range 0.5x1.0, 8T60 K, and under hydrostatic pressures up to 2200 bars. The structural hcp-cubic (Pa3) phase transition is identified as a martensitic transformation with a wide transformation hysteresis. For x0.8 and T30 K the solid solutions show the orientational glass state, which is characterized by a superposition of inhomogeneous and homogeneous lattice strains. The inhomogeneous component is described by the random-field model. The homogeneous component corresponds to an orthorhombic distortion of the hcp lattice. Two …
Iron-based Heusler compounds Fe2YZ: Comparison with theoretical predictions of the crystal structure and magnetic properties
2013
The present work reports on the new soft ferromagnetic Heusler phases Fe${}_{2}$NiGe, Fe${}_{2}$CuGa, and Fe${}_{2}$CuAl, which in previous theoretical studies have been predicted to exist in a tetragonal Heusler structure. Together with the known phases Fe${}_{2}$CoGe and Fe${}_{2}$NiGa these materials have been synthesized and characterized by powder x-ray diffraction, ${}^{57}$Fe M\"ossbauer spectroscopy, superconducting quantum interference device, and energy-dispersive x-ray measurements. In particular M\"ossbauer spectroscopy was used to monitor the degree of local atomic order/disorder and to estimate magnetic moments at the Fe sites from the hyperfine fields. It is shown that in con…
Theoretical Prediction and Experimental Confirmation of Charge Transfer Vibronic Excitons and Their Phase in ABO3 Perovskite Crystals
2002
AbstractThe current theoretical and experimental knowledge of new polaronic-type excitons in ferroelectric oxides - charge transfer vibronic excitons (CTVE) is discussed. It is shown that quantum chemical Hartree-Fock-type calculations using a semiempirical Intermediate Neglect of Differential Overlap (INDO) method (modified for ionic/partly ionic solids) as well as photoluminescence studies in ferroelectric oxygen-octahedral perovskites confirm the CTVE existence. Our INDO calculations for KTaO3 and KNbO3 have demonstrated that the triplet exciton is a triad centre containing one active O atom and two Ta atoms sitting on the opposite sites from this O atom. The total energy of a system is …