Search results for "tetragonal crystal"
showing 10 items of 216 documents
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…
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 …
Fine tuning of the magnetic properties in Mn3-Co Ga Heusler films near the critical regime
2021
Abstract Tunability of structural and magnetic properties of Mn3-xCoxGa films is presented by Co substitution, where critical behavior emerges 0.37 ≤ x ≤ 0.56 exhibiting a transition from tetragonal hard ferrimagnetic with perpendicular magnetic anisotropy (PMA) to a cubic soft ferrimagnetic phase with in-plane magnetic anisotropy (IMA). In the critical regime, coexisting state of tetragonal and cubic phases possesses significantly low coercive field (HC = 1.9 kOe) with relatively low saturation magnetization (MS = 100~150 emu/cc) while maintaining the PMA. From first-principles calculations, moments of two Mn sites do not change upon Co substitution. However, moments of substituted Co almo…
Structure and phase transitions in the ferroelastic [C(NH2)3]3Bi2Br9crystal
1999
Differential scanning calorimetry, dilatometric, dielectric and linear birefringence measurements have been used to study the ferroelastic [C(NH2)3]3Bi2Br9 crystal. The x-ray studies showed that it crystallizes at room temperature in the monoclinic symmetry, space group P21/m. The crystal undergoes a complex sequence of phase transitions: at 311 K, 333.5 K, 350 K, 415 K and 425 K. All phase transitions were found to be of first order type. The ferroelastic domain structure is maintained from room temperature up to 425 K. The temperature measurements of the linear birefringence and optical observations suggest the tetragonal symmetry of the parent paraelastic phase above 425 K.
Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations
1997
The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…
Crystal Field Excitations in CeAgl−xInx Compounds
1982
The substitution of the monovalent Ag for the trivalent In in LaAgl−xInx and CeAgl−xInx offers the possibility of influencing the conduction electron system in these compounds. The strong dependence of the spin susceptibility of La-systems on the In-concentration1 was interpreted by band calculations which suggest that the Fermi level is pushed into a region of a high 5d-eg-band density of states2. Furthermore, CeAgl−xInx is one of the rare 4f systems where a structural phase transition (from cubic to tetragonal) occurs prior to magnetic ordering. The ferromagnetic Curie temperature TC is roughly independent of x whereas the structural transition temperature Ts rises from 15 K for CeAg to a…
Crystal structure and magnetism of the double perovskites A2FeReO6 (A=Ca, Sr, Ba)
2004
Abstract We synthesized a series of double perovskites A 2 FeReO 6 (A=Ca, Sr, Ba) with Curie temperatures above room-temperature. Neutron and X-ray diffraction analysis have been performed in order to determine the structural and (local) magnetic properties of these materials. While Ba 2 FeReO 6 stays cubic over the whole temperature range we examined, the Sr-compound shows a tetragonal distortion of the perovskite structure which does not completely vanish up to about 520 K far above T C . Ca 2 FeReO 6 has a monoclinic unit cell at high temperatures. Below 400 K a phase separation in two monoclinic phases with identical cell volume is observed in neutron scattering.
The role of Nb in intensity increase of Er ion upconversion luminescence in zirconia
2014
It is found that Nb co-doping increases the luminescence and upconversion luminescence intensity in rare earth doped zirconia. Er and Yb-doped nanocrystalline samples with or without Nb co-doping were prepared by sol-gel method and thermally annealed to check for the impact of phase transition on luminescence properties. Phase composition and grain sizes were examined by X-ray diffraction; the morphology was checked by scanning- and high-resolution transmission electron microscopes. Both steady-state and time-resolved luminescence were studied. Comparison of samples with different oxygen vacancy concentrations and different Nb concentrations confirmed the known assumption that oxygen vacanc…
Effect of cobalt doping on the dielectric response of $B_{0.95}Pb_{0.05}TiO_3$ ceramics
2013
Dielectric response of Ba 0.95 Pb 0.05 TiO 3 ceramics doped with 0.1 and 1 wt.% of Co 2 O 3 , synthesized by conven- tional high-temperature method, wa s studied in wide temperature and frequency range. The temperature dependences of the real and the imaginary parts of dielectric permittivity of the ceramics were compared with those of BaTiO 3 and Ba 0.95 Pb 0.05 TiO 3. The addition of Co 3+ ions results in a broadening of dielectric anom- alies related to the transition to p araelectric cubic phase, and the structural transition between the tetragonal and the orthorhombic phases. At low temperatures (125 – 200 K) the dielectric absorp- tion of Co-doped Ba 0.95 Pb 0.05 TiO 3 ceramics was fo…